==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 29-JUN-10 3NQT . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR J.A.CARO,J.L.SCHLESSMAN,E.B.GARCIA-MORENO,A.HEROUX . 129 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7371.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 65.9 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 . 6 4.7 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 78 0, 0.0 2,-0.4 0, 0.0 64,-0.1 0.000 360.0 360.0 360.0 155.8 2.3 -0.5 -8.2 2 8 A H - 0 0 152 62,-0.4 62,-0.5 63,-0.1 2,-0.4 -0.983 360.0-127.6-135.0 143.5 3.0 -4.0 -6.9 3 9 A K - 0 0 101 -2,-0.4 60,-0.2 60,-0.2 77,-0.1 -0.731 26.5-169.0 -90.1 135.2 3.9 -5.6 -3.6 4 10 A E E -A 62 0A 40 58,-2.5 58,-2.8 -2,-0.4 -2,-0.0 -0.941 24.8-104.2-123.3 151.2 6.9 -7.9 -3.6 5 11 A P E +A 61 0A 106 0, 0.0 17,-0.4 0, 0.0 2,-0.3 -0.293 44.5 156.1 -76.4 155.9 8.1 -10.2 -0.8 6 12 A A E -A 60 0A 13 54,-1.3 54,-0.7 15,-0.1 2,-0.4 -0.952 29.8-130.8-164.6 163.5 11.1 -9.4 1.4 7 13 A T E -D 20 0B 96 13,-1.8 13,-3.1 -2,-0.3 2,-0.2 -0.979 26.9-108.4-126.9 142.0 12.4 -10.4 4.8 8 14 A L E +D 19 0B 42 -2,-0.4 11,-0.3 11,-0.2 3,-0.1 -0.435 33.3 170.9 -62.1 131.7 13.6 -8.2 7.7 9 15 A I E - 0 0 77 9,-3.2 2,-0.3 1,-0.3 10,-0.2 0.768 69.9 -26.5 -98.6 -54.2 17.4 -8.4 8.3 10 16 A K E -D 18 0B 118 8,-1.7 8,-3.4 44,-0.0 -1,-0.3 -0.977 52.7-119.6-160.6 143.7 17.4 -5.5 10.8 11 17 A A E +D 17 0B 15 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.600 30.0 177.7 -72.1 143.4 15.7 -2.3 11.8 12 18 A I - 0 0 79 4,-1.5 2,-0.2 1,-0.5 5,-0.2 0.693 52.8 -42.6-115.9 -61.3 18.0 0.6 11.5 13 19 A D S S- 0 0 24 3,-2.0 -1,-0.5 33,-0.1 3,-0.4 -0.774 78.0 -56.6-151.5-154.3 16.1 3.7 12.4 14 20 A G S S+ 0 0 0 22,-0.3 77,-0.1 -2,-0.2 23,-0.1 0.862 130.7 15.9 -62.1 -36.6 12.8 5.5 11.9 15 21 A D S S+ 0 0 4 21,-0.1 15,-2.6 20,-0.1 2,-0.4 0.246 115.4 70.6-126.7 15.1 12.8 5.6 8.1 16 22 A T E + E 0 29B 12 -3,-0.4 -3,-2.0 13,-0.2 -4,-1.5 -0.997 51.5 173.0-133.5 136.6 15.5 3.1 7.0 17 23 A V E -DE 11 28B 4 11,-2.1 11,-3.1 -2,-0.4 2,-0.6 -0.991 28.9-127.8-140.2 143.8 15.3 -0.7 7.3 18 24 A K E +DE 10 27B 74 -8,-3.4 -9,-3.2 -2,-0.3 -8,-1.7 -0.882 37.8 172.8 -96.3 124.2 17.6 -3.5 6.1 19 25 A L E -DE 8 26B 1 7,-2.8 7,-2.6 -2,-0.6 2,-0.7 -0.930 37.8-122.8-127.2 152.4 15.8 -6.1 4.1 20 26 A M E +DE 7 25B 68 -13,-3.1 -13,-1.8 -2,-0.3 2,-0.4 -0.871 37.7 179.6 -89.7 120.8 16.5 -9.1 2.1 21 27 A Y E > - E 0 24B 16 3,-2.7 3,-1.7 -2,-0.7 -15,-0.1 -0.991 68.3 -11.6-131.9 123.3 15.0 -8.5 -1.3 22 28 A K T 3 S- 0 0 151 -17,-0.4 -1,-0.2 -2,-0.4 -16,-0.1 0.871 130.6 -57.9 50.7 35.1 15.3 -11.0 -4.2 23 29 A G T 3 S+ 0 0 47 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.1 0.533 118.1 104.8 76.5 12.2 17.8 -12.7 -1.9 24 30 A Q E < S-E 21 0B 127 -3,-1.7 -3,-2.7 -5,-0.0 2,-0.2 -0.949 72.1-117.0-120.6 141.0 20.2 -9.8 -1.6 25 31 A P E +E 20 0B 75 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.538 42.3 166.7 -73.4 139.0 20.6 -7.6 1.5 26 32 A M E -E 19 0B 43 -7,-2.6 -7,-2.8 -2,-0.2 2,-0.5 -0.979 37.3-123.7-150.7 150.2 19.7 -3.9 1.0 27 33 A T E -E 18 0B 45 -2,-0.3 49,-2.7 47,-0.2 2,-0.5 -0.771 30.0-156.9 -84.1 121.1 19.0 -0.8 3.0 28 34 A F E -Ef 17 76B 0 -11,-3.1 -11,-2.1 -2,-0.5 2,-0.5 -0.913 5.6-156.1-101.4 132.9 15.6 0.6 2.1 29 35 A R E -Ef 16 77B 22 47,-3.8 49,-1.3 -2,-0.5 -13,-0.2 -0.932 30.2-114.3-104.8 128.5 14.8 4.3 2.7 30 36 A L E > - f 0 78B 1 -15,-2.6 3,-0.9 -2,-0.5 49,-0.2 -0.448 32.4-118.3 -67.2 125.4 11.1 4.9 3.1 31 37 A L T 3 S+ 0 0 11 47,-2.3 49,-0.1 -2,-0.2 -1,-0.1 -0.324 85.1 5.4 -62.1 145.2 9.6 7.0 0.3 32 38 A L T 3 S+ 0 0 3 69,-0.6 68,-1.5 1,-0.1 2,-0.3 0.507 107.3 95.7 72.7 7.8 8.0 10.4 1.0 33 39 A V E < -H 99 0C 0 -3,-0.9 2,-0.4 66,-0.3 66,-0.2 -0.909 49.6-161.9-129.0 162.9 8.8 10.6 4.7 34 40 A D E -H 98 0C 57 64,-2.0 64,-2.0 -2,-0.3 3,-0.1 -0.901 10.3-169.1-144.0 115.0 11.4 12.1 7.1 35 41 A T - 0 0 4 -2,-0.4 62,-0.2 62,-0.2 8,-0.1 -0.647 36.3 -94.3 -90.9 159.5 11.8 10.9 10.7 36 42 A P - 0 0 13 0, 0.0 -22,-0.3 0, 0.0 -21,-0.1 -0.322 46.4-103.4 -64.4 150.1 14.0 12.7 13.3 37 43 A E > - 0 0 96 1,-0.1 3,-1.9 -24,-0.1 6,-0.3 -0.411 38.0-102.3 -68.1 157.4 17.5 11.5 13.6 38 50 A F T 3 S+ 0 0 136 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.812 122.3 52.3 -52.9 -37.9 18.1 9.3 16.7 39 51 A N T 3 S+ 0 0 145 4,-0.1 -1,-0.3 2,-0.1 2,-0.2 0.588 100.3 81.0 -77.7 -8.4 19.8 12.1 18.6 40 52 A E S X S- 0 0 101 -3,-1.9 3,-2.5 1,-0.1 0, 0.0 -0.574 98.9 -74.0 -96.0 161.5 16.9 14.5 17.9 41 53 A K T 3 S+ 0 0 155 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.1 -0.248 121.2 8.3 -54.2 132.1 13.5 14.8 19.7 42 54 A Y T 3> S+ 0 0 44 -4,-0.1 4,-2.5 -3,-0.1 -1,-0.3 0.362 97.7 114.7 70.3 -3.0 11.2 11.9 18.8 43 55 A G H <> S+ 0 0 0 -3,-2.5 4,-2.2 -6,-0.3 -5,-0.2 0.941 77.8 43.8 -57.4 -54.0 14.1 10.3 17.0 44 56 A P H > S+ 0 0 50 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.847 113.2 52.0 -59.4 -39.9 14.2 7.3 19.5 45 57 A E H > S+ 0 0 103 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.884 109.4 49.3 -68.7 -34.8 10.5 7.0 19.4 46 58 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.2 0.912 112.4 48.6 -67.1 -41.9 10.4 6.9 15.6 47 59 A S H X S+ 0 0 18 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.930 112.4 47.8 -60.3 -47.1 13.1 4.2 15.6 48 60 A A H X S+ 0 0 61 -4,-2.3 4,-2.2 1,-0.2 5,-0.2 0.881 111.1 51.9 -64.6 -37.8 11.3 2.1 18.2 49 61 A F H X S+ 0 0 60 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.939 113.8 41.4 -62.1 -52.6 8.0 2.4 16.3 50 62 A T H X S+ 0 0 1 -4,-2.2 4,-2.7 1,-0.2 5,-0.2 0.884 114.5 54.1 -64.5 -36.5 9.5 1.2 12.9 51 63 A K H X S+ 0 0 98 -4,-2.4 4,-2.5 -5,-0.2 -1,-0.2 0.898 112.5 41.7 -64.7 -45.1 11.5 -1.5 14.7 52 64 A K H X S+ 0 0 137 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.924 114.7 51.2 -71.5 -44.1 8.4 -2.9 16.5 53 65 A M H X S+ 0 0 30 -4,-2.5 4,-0.8 -5,-0.2 -2,-0.2 0.951 117.4 39.0 -54.4 -52.3 6.3 -2.6 13.4 54 66 A A H < S+ 0 0 8 -4,-2.7 3,-0.3 1,-0.2 -2,-0.2 0.884 118.9 46.3 -65.4 -45.1 8.9 -4.4 11.2 55 67 A E H < S+ 0 0 98 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.751 112.2 50.3 -73.1 -28.7 9.9 -7.0 13.8 56 68 A N H < S+ 0 0 115 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.681 88.8 107.3 -81.1 -17.0 6.4 -7.9 14.8 57 69 A A < - 0 0 19 -4,-0.8 3,-0.2 -3,-0.3 -3,-0.0 -0.339 56.2-158.3 -72.5 134.6 5.3 -8.4 11.2 58 70 A K S S+ 0 0 198 1,-0.3 2,-0.4 -2,-0.1 -1,-0.2 0.818 87.7 24.5 -71.7 -29.5 4.6 -12.0 9.9 59 71 A K - 0 0 111 -52,-0.0 24,-2.7 -54,-0.0 2,-0.4 -0.974 66.8-163.9-147.8 121.9 5.1 -10.6 6.4 60 72 A I E -AB 6 82A 11 -54,-0.7 -54,-1.3 -2,-0.4 2,-0.4 -0.890 13.1-170.4-105.4 136.0 7.1 -7.6 5.0 61 73 A E E -AB 5 81A 29 20,-2.5 20,-2.8 -2,-0.4 2,-0.4 -0.951 12.0-147.8-127.1 149.9 6.4 -6.4 1.5 62 74 A V E -AB 4 80A 0 -58,-2.8 -58,-2.5 -2,-0.4 2,-0.4 -0.935 10.5-170.7-112.1 136.0 8.3 -3.8 -0.6 63 75 A E E - B 0 79A 12 16,-2.5 16,-3.2 -2,-0.4 -60,-0.2 -0.950 8.5-155.6-130.5 112.0 6.5 -1.6 -3.2 64 76 A F - 0 0 13 -62,-0.5 -62,-0.4 -2,-0.4 14,-0.2 -0.484 14.4-132.1 -77.8 154.0 8.5 0.5 -5.6 65 77 A D - 0 0 5 12,-0.5 41,-0.1 3,-0.3 -1,-0.1 -0.116 36.5 -86.3 -89.9-164.4 7.0 3.6 -7.1 66 78 A K S S+ 0 0 153 39,-0.4 40,-0.2 -2,-0.1 3,-0.1 0.598 104.9 46.3 -80.9 -14.3 7.1 4.5 -10.9 67 79 A G S S- 0 0 32 38,-0.4 39,-0.1 1,-0.3 38,-0.1 0.206 105.0 -5.8-110.4-139.5 10.4 6.2 -10.8 68 80 A Q - 0 0 120 1,-0.1 -1,-0.3 -4,-0.0 -3,-0.3 -0.328 46.7-164.5 -66.8 135.1 13.9 5.7 -9.4 69 81 A R S S+ 0 0 117 1,-0.1 8,-2.4 -3,-0.1 2,-0.4 0.558 72.4 43.3 -97.7 -12.8 14.2 2.6 -7.2 70 82 A T B S-G 76 0B 73 6,-0.3 6,-0.2 -42,-0.1 -1,-0.1 -0.987 75.3-136.7-129.1 145.0 17.6 3.5 -5.6 71 83 A D > - 0 0 24 4,-3.0 3,-2.4 -2,-0.4 -2,-0.1 -0.324 40.4 -87.7 -90.8-176.3 18.9 6.7 -4.3 72 84 A K T 3 S+ 0 0 175 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.652 128.5 54.7 -68.9 -12.9 22.3 8.4 -4.7 73 85 A Y T 3 S- 0 0 160 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.268 121.2-106.1 -98.7 6.7 23.5 6.4 -1.6 74 86 A G S < S+ 0 0 53 -3,-2.4 2,-0.3 1,-0.3 -47,-0.2 0.608 73.4 142.9 79.0 9.7 22.5 3.1 -3.1 75 87 A R - 0 0 68 -49,-0.1 -4,-3.0 1,-0.1 -1,-0.3 -0.654 55.5-114.6 -78.0 139.0 19.5 2.7 -0.7 76 88 A G E -fG 28 70B 0 -49,-2.7 -47,-3.8 -2,-0.3 2,-0.5 -0.485 24.2-145.2 -62.2 141.7 16.3 1.2 -2.1 77 89 A L E +f 29 0B 19 -8,-2.4 -12,-0.5 -49,-0.2 2,-0.3 -0.962 41.3 130.2-113.3 114.0 13.4 3.6 -2.2 78 90 A A E -f 30 0B 0 -49,-1.3 -47,-2.3 -2,-0.5 2,-0.5 -0.954 61.9-103.9-150.3 164.9 10.0 2.0 -1.5 79 91 A Y E -B 63 0A 0 -16,-3.2 -16,-2.5 -2,-0.3 2,-0.5 -0.865 44.1-151.2 -87.0 130.9 6.8 1.9 0.4 80 92 A I E -B 62 0A 6 -2,-0.5 7,-2.8 -18,-0.2 8,-0.6 -0.938 8.7-160.3-110.2 135.9 7.3 -0.8 3.0 81 93 A Y E -BC 61 86A 15 -20,-2.8 -20,-2.5 -2,-0.5 2,-0.5 -0.927 8.9-161.8-118.4 136.0 4.3 -2.8 4.3 82 94 A A E > S-BC 60 85A 5 3,-2.8 3,-1.4 -2,-0.4 -22,-0.2 -0.956 83.8 -24.8-118.5 112.5 4.1 -4.9 7.5 83 95 A D T 3 S- 0 0 76 -24,-2.7 -1,-0.2 -2,-0.5 -23,-0.1 0.929 129.7 -47.3 41.0 59.2 1.2 -7.4 7.4 84 96 A G T 3 S+ 0 0 47 -25,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.292 116.2 114.3 77.5 -10.3 -0.6 -5.2 4.9 85 97 A K E < -C 82 0A 143 -3,-1.4 -3,-2.8 4,-0.0 2,-0.5 -0.842 68.7-123.6 -99.2 127.1 -0.1 -1.9 6.8 86 98 A M E > -C 81 0A 9 -2,-0.5 4,-2.4 -5,-0.2 -5,-0.2 -0.517 13.2-159.5 -72.3 119.5 2.1 0.8 5.2 87 99 A V H > S+ 0 0 5 -7,-2.8 4,-2.6 -2,-0.5 5,-0.3 0.900 92.8 57.2 -60.6 -41.2 5.0 1.7 7.6 88 100 A N H > S+ 0 0 0 -8,-0.6 4,-1.6 1,-0.2 -1,-0.2 0.933 112.0 40.5 -57.6 -46.6 5.4 5.0 5.7 89 101 A E H > S+ 0 0 65 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.898 112.8 55.6 -70.2 -42.2 1.8 6.0 6.3 90 102 A A H X S+ 0 0 23 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.856 105.6 50.0 -58.0 -47.2 1.8 4.7 9.9 91 103 A L H <>S+ 0 0 0 -4,-2.6 5,-2.5 2,-0.2 6,-0.6 0.950 113.7 46.7 -55.6 -48.5 4.8 6.8 11.0 92 104 A V H ><5S+ 0 0 0 -4,-1.6 3,-2.2 -5,-0.3 -2,-0.2 0.932 108.6 54.4 -61.0 -43.7 3.2 9.9 9.5 93 105 A R H 3<5S+ 0 0 78 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.815 108.8 49.9 -64.4 -27.9 -0.2 9.2 11.1 94 106 A Q T 3<5S- 0 0 74 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.390 115.3-115.3 -89.9 6.6 1.5 9.0 14.5 95 107 A G T < 5S+ 0 0 0 -3,-2.2 32,-2.4 2,-0.2 -3,-0.2 0.848 85.9 117.6 60.9 34.4 3.3 12.3 14.0 96 108 A L S - 0 0 153 -2,-1.1 3,-1.8 3,-0.4 -3,-0.0 -0.827 36.0 -97.0-105.4 145.3 10.0 14.0 -6.1 104 116 A K T 3 S+ 0 0 205 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 -0.242 108.5 24.7 -54.1 139.4 8.0 13.8 -9.3 105 117 A G T 3 S+ 0 0 34 -38,-0.1 -38,-0.4 -3,-0.0 -39,-0.4 0.241 116.8 62.5 87.0 -16.8 7.5 10.3 -10.6 106 118 A N S < S+ 0 0 13 -3,-1.8 -3,-0.4 -40,-0.2 -74,-0.1 -0.408 76.6 94.9-123.3 58.5 7.9 8.7 -7.2 107 119 A N > + 0 0 60 -5,-0.1 3,-1.8 1,-0.1 4,-0.3 0.085 33.9 127.9-134.4 27.9 4.9 10.3 -5.5 108 120 A T T 3 S+ 0 0 49 1,-0.3 3,-0.3 2,-0.1 4,-0.2 0.874 81.6 38.6 -58.7 -41.1 2.0 7.8 -5.9 109 121 A H T 3> S+ 0 0 37 1,-0.2 4,-2.2 2,-0.1 -1,-0.3 0.199 83.0 113.2 -97.7 21.7 1.0 7.8 -2.3 110 122 A E H <> S+ 0 0 37 -3,-1.8 4,-2.9 2,-0.2 5,-0.2 0.943 76.8 44.7 -57.4 -54.1 1.5 11.5 -1.6 111 123 A Q H > S+ 0 0 133 -4,-0.3 4,-2.7 -3,-0.3 -1,-0.2 0.916 111.5 54.8 -64.2 -36.2 -2.1 12.5 -1.0 112 124 A L H > S+ 0 0 72 -4,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.916 113.2 42.3 -57.3 -49.4 -2.7 9.5 1.3 113 125 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.880 112.4 52.4 -66.0 -41.6 0.3 10.5 3.4 114 126 A R H X S+ 0 0 89 -4,-2.9 4,-2.7 -5,-0.2 -2,-0.2 0.906 107.6 53.7 -58.4 -40.2 -0.6 14.2 3.4 115 127 A K H X S+ 0 0 150 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.943 110.8 46.5 -60.3 -44.4 -4.1 13.1 4.6 116 128 A A H X S+ 0 0 7 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.862 110.9 51.5 -66.3 -40.2 -2.4 11.2 7.5 117 129 A E H X S+ 0 0 25 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.921 105.7 56.1 -62.1 -41.5 -0.1 14.1 8.4 118 130 A A H X S+ 0 0 35 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.922 109.9 45.6 -54.3 -44.6 -3.2 16.4 8.5 119 131 A Q H X S+ 0 0 76 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.904 111.6 50.5 -71.3 -39.1 -4.8 14.2 11.1 120 132 A A H <>S+ 0 0 0 -4,-2.2 5,-2.6 2,-0.2 -1,-0.2 0.876 114.3 45.8 -61.0 -39.9 -1.6 13.8 13.2 121 133 A K H ><5S+ 0 0 103 -4,-2.6 3,-1.8 2,-0.2 -2,-0.2 0.932 109.6 53.3 -69.2 -45.7 -1.2 17.6 13.2 122 134 A K H 3<5S+ 0 0 145 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.857 112.2 47.4 -56.0 -34.0 -4.9 18.1 14.0 123 135 A E T 3<5S- 0 0 88 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.453 107.9-127.8 -88.2 -2.4 -4.4 15.8 17.0 124 136 A K T < 5 + 0 0 141 -3,-1.8 2,-0.5 1,-0.2 -3,-0.2 0.880 45.1 178.8 58.2 40.0 -1.2 17.6 18.1 125 137 A L > < - 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