==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-04 1TR5 . COMPND 2 MOLECULE: THERMONUCLEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR D.M.NGUYEN,R.LEILA REYNALD,A.G.GITTIS,E.E.LATTMAN . 130 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7523.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 87 66.9 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 23.1 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 1.5 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 . 9 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 20.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 2 0 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 6 A K 0 0 217 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 110.5 -0.7 -3.9 -10.6 2 7 A L - 0 0 19 62,-0.0 2,-0.4 107,-0.0 64,-0.1 -0.620 360.0-143.5 -90.9 150.2 2.2 -4.7 -8.2 3 8 A H - 0 0 111 62,-0.2 62,-0.5 -2,-0.2 2,-0.3 -0.942 9.5-129.1-120.3 136.3 2.9 -8.2 -6.9 4 9 A K - 0 0 87 -2,-0.4 60,-0.2 60,-0.1 77,-0.1 -0.623 23.9-161.0 -82.0 135.1 4.1 -9.3 -3.5 5 10 A E E -A 63 0A 36 58,-3.4 58,-3.0 -2,-0.3 2,-0.0 -0.893 21.1-105.3-117.9 148.4 7.1 -11.6 -3.3 6 11 A P E +A 62 0A 98 0, 0.0 17,-0.4 0, 0.0 2,-0.3 -0.298 41.2 166.5 -69.9 153.3 8.3 -13.9 -0.5 7 12 A A E -A 61 0A 14 54,-1.6 54,-0.7 15,-0.1 2,-0.4 -0.975 26.1-131.6-162.4 154.7 11.3 -13.1 1.8 8 13 A T E -D 21 0B 94 13,-2.1 13,-2.9 -2,-0.3 2,-0.2 -0.933 27.8-111.0-118.5 138.4 12.9 -14.2 5.0 9 14 A L E +D 20 0B 48 -2,-0.4 11,-0.2 11,-0.2 3,-0.1 -0.443 37.1 164.9 -67.9 124.8 14.0 -12.1 7.9 10 15 A I E - 0 0 70 9,-2.1 2,-0.3 1,-0.3 10,-0.2 0.784 69.8 -23.6-100.4 -53.2 17.8 -12.0 8.4 11 16 A K E -D 19 0B 128 8,-2.4 8,-3.3 0, 0.0 2,-0.4 -0.942 50.9-128.5-165.6 137.2 17.9 -9.0 10.8 12 17 A A E +D 18 0B 15 -2,-0.3 6,-0.2 6,-0.2 3,-0.1 -0.705 28.3 177.5 -83.0 133.9 15.9 -5.9 11.7 13 18 A I - 0 0 80 4,-1.4 2,-0.2 1,-0.4 5,-0.2 0.828 50.3 -42.2-104.6 -60.9 18.2 -2.8 11.6 14 19 A D S S- 0 0 35 3,-2.3 3,-0.4 33,-0.1 -1,-0.4 -0.804 78.8 -54.2-151.6-162.9 16.2 0.3 12.4 15 20 A G S S+ 0 0 0 22,-0.3 77,-0.1 -2,-0.2 23,-0.1 0.830 131.6 12.0 -54.4 -40.3 12.8 2.0 11.8 16 21 A D S S+ 0 0 3 20,-0.1 15,-2.6 21,-0.1 2,-0.4 0.225 115.9 73.7-126.2 14.6 13.0 2.0 8.0 17 22 A T E + E 0 30B 10 -3,-0.4 -3,-2.3 13,-0.2 -4,-1.4 -0.998 49.6 167.8-132.7 132.2 15.8 -0.4 7.1 18 23 A V E -DE 12 29B 0 11,-1.9 11,-3.3 -2,-0.4 2,-0.6 -0.998 31.5-129.8-143.2 146.2 15.9 -4.2 7.4 19 24 A K E +DE 11 28B 78 -8,-3.3 -8,-2.4 -2,-0.3 -9,-2.1 -0.858 38.5 171.7 -97.8 120.4 18.2 -7.0 6.1 20 25 A L E -DE 9 27B 1 7,-3.4 7,-2.4 -2,-0.6 2,-0.7 -0.881 37.5-119.6-127.4 159.4 16.2 -9.7 4.4 21 26 A M E +DE 8 26B 84 -13,-2.9 -13,-2.1 -2,-0.3 2,-0.4 -0.912 37.2 179.3-100.6 115.1 16.9 -12.8 2.3 22 27 A Y E > - E 0 25B 11 3,-2.3 3,-1.8 -2,-0.7 -15,-0.1 -0.984 67.8 -12.5-122.3 124.8 15.3 -12.3 -1.1 23 28 A K T 3 S- 0 0 161 -2,-0.4 -1,-0.2 -17,-0.4 -16,-0.1 0.853 131.3 -54.7 52.8 35.7 15.6 -14.9 -3.9 24 29 A G T 3 S+ 0 0 48 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.448 117.0 107.4 81.4 3.9 18.3 -16.6 -1.8 25 30 A Q E < S-E 22 0B 124 -3,-1.8 -3,-2.3 2,-0.0 -1,-0.2 -0.950 72.6-115.5-122.1 136.1 20.5 -13.6 -1.4 26 31 A P E +E 21 0B 77 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.365 45.8 170.7 -62.3 133.6 21.1 -11.4 1.7 27 32 A M E -E 20 0B 53 -7,-2.4 -7,-3.4 -2,-0.1 2,-0.5 -0.977 33.2-132.7-154.1 137.3 19.9 -7.9 1.0 28 33 A T E -E 19 0B 43 -2,-0.3 49,-2.8 -9,-0.3 2,-0.4 -0.787 26.6-156.9 -91.1 127.0 19.3 -4.7 2.8 29 34 A F E -Ef 18 77B 4 -11,-3.3 -11,-1.9 -2,-0.5 2,-0.5 -0.865 9.7-156.6-108.2 139.5 16.0 -3.0 2.2 30 35 A R E -Ef 17 78B 22 47,-3.7 49,-1.4 -2,-0.4 2,-0.2 -0.964 31.8-115.5-112.4 125.9 15.0 0.6 2.6 31 36 A L E > - f 0 79B 4 -15,-2.6 3,-0.9 -2,-0.5 49,-0.2 -0.459 31.5-115.5 -66.7 128.4 11.3 1.1 3.0 32 37 A L T 3 S+ 0 0 12 47,-2.3 49,-0.1 -2,-0.2 -1,-0.1 -0.324 84.4 0.3 -66.1 143.0 9.6 3.1 0.3 33 38 A L T 3 S+ 0 0 5 69,-0.4 68,-2.1 1,-0.2 2,-0.3 0.460 107.6 97.4 60.0 9.8 8.0 6.5 0.9 34 39 A V E < -H 100 0C 1 -3,-0.9 2,-0.3 66,-0.3 66,-0.2 -0.780 48.8-164.4-124.6 170.5 8.8 6.8 4.6 35 40 A D E -H 99 0C 57 64,-1.0 64,-2.2 -2,-0.3 3,-0.0 -0.851 9.2-171.5-154.4 107.1 11.3 8.3 6.9 36 41 A T - 0 0 1 -2,-0.3 62,-0.2 62,-0.2 -20,-0.1 -0.694 37.3 -95.5 -95.9 156.1 11.7 7.2 10.5 37 42 A P - 0 0 20 0, 0.0 -22,-0.3 0, 0.0 11,-0.1 -0.409 44.2-103.0 -69.5 149.8 13.9 9.2 12.9 38 43 A E > - 0 0 87 1,-0.1 3,-1.3 -2,-0.1 6,-0.3 -0.360 36.5-102.5 -69.9 155.3 17.5 7.9 13.4 39 50 A F T 3 S+ 0 0 127 1,-0.3 5,-0.1 5,-0.2 -1,-0.1 0.778 123.7 53.2 -48.8 -31.1 18.1 5.9 16.7 40 51 A N T 3 S+ 0 0 154 4,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.787 100.2 73.6 -76.5 -31.3 19.8 9.1 18.1 41 52 A E S X S- 0 0 114 -3,-1.3 3,-1.5 1,-0.2 2,-0.1 -0.209 101.7 -68.6 -79.1 172.4 16.9 11.4 17.3 42 53 A K T 3 S+ 0 0 154 1,-0.2 -1,-0.2 2,-0.1 -2,-0.1 -0.402 120.0 9.1 -65.3 136.0 13.6 11.6 19.2 43 54 A Y T 3> S+ 0 0 55 -2,-0.1 4,-2.3 -4,-0.1 -1,-0.2 0.373 93.9 121.4 73.7 0.3 11.3 8.6 18.8 44 55 A G H <> S+ 0 0 0 -3,-1.5 4,-2.3 -6,-0.3 -5,-0.2 0.923 72.7 44.5 -58.3 -52.5 14.1 6.8 17.0 45 56 A P H > S+ 0 0 52 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.847 113.2 53.3 -62.1 -34.8 14.3 3.8 19.5 46 57 A E H > S+ 0 0 97 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.897 109.3 47.7 -66.9 -41.9 10.5 3.5 19.4 47 58 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.930 114.8 45.5 -65.0 -45.7 10.4 3.4 15.6 48 59 A S H X S+ 0 0 17 -4,-2.3 4,-2.7 1,-0.2 -2,-0.2 0.899 114.3 49.5 -63.6 -41.2 13.2 0.7 15.6 49 60 A A H X S+ 0 0 56 -4,-2.5 4,-2.5 2,-0.2 5,-0.3 0.892 109.8 51.4 -64.3 -43.6 11.4 -1.2 18.3 50 61 A F H X S+ 0 0 58 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.954 114.7 41.4 -58.6 -52.9 8.1 -1.0 16.5 51 62 A T H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.3 0.913 113.8 53.2 -61.9 -46.9 9.6 -2.4 13.2 52 63 A K H X S+ 0 0 96 -4,-2.7 4,-2.6 -5,-0.2 5,-0.3 0.956 112.6 43.0 -53.9 -55.1 11.7 -5.0 15.0 53 64 A K H X S+ 0 0 146 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.941 113.1 53.9 -58.0 -48.7 8.7 -6.4 16.9 54 65 A M H < S+ 0 0 34 -4,-2.4 -1,-0.2 -5,-0.3 -2,-0.2 0.865 116.7 34.5 -56.3 -44.6 6.5 -6.3 13.9 55 66 A V H >< S+ 0 0 3 -4,-2.5 3,-0.8 1,-0.2 -1,-0.2 0.842 114.9 55.2 -83.0 -33.8 8.8 -8.3 11.6 56 67 A E H 3< S+ 0 0 96 -4,-2.6 -2,-0.2 -5,-0.3 -1,-0.2 0.781 111.6 44.9 -68.7 -27.5 10.3 -10.7 14.2 57 68 A N T 3< S+ 0 0 107 -4,-1.9 -1,-0.2 -5,-0.3 2,-0.2 0.355 91.9 108.7 -97.5 3.7 6.8 -11.9 15.2 58 69 A A < - 0 0 21 -3,-0.8 3,-0.1 -5,-0.1 -3,-0.0 -0.557 55.0-157.7 -83.6 146.2 5.5 -12.3 11.7 59 70 A K S S+ 0 0 194 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.761 84.3 27.8 -89.5 -30.5 4.9 -15.7 10.2 60 71 A K - 0 0 114 -52,-0.0 24,-2.6 2,-0.0 2,-0.5 -0.998 65.5-167.3-138.1 129.6 5.2 -14.5 6.6 61 72 A I E -AB 7 83A 12 -54,-0.7 -54,-1.6 -2,-0.4 2,-0.3 -0.978 11.6-176.7-118.5 125.1 7.2 -11.5 5.2 62 73 A E E -AB 6 82A 23 20,-2.1 20,-3.0 -2,-0.5 2,-0.3 -0.920 12.5-150.5-122.7 148.7 6.6 -10.2 1.7 63 74 A V E -AB 5 81A 1 -58,-3.0 -58,-3.4 -2,-0.3 2,-0.4 -0.887 5.6-163.1-115.7 149.7 8.3 -7.5 -0.4 64 75 A E E - B 0 80A 10 16,-1.6 16,-2.3 -2,-0.3 -60,-0.1 -0.925 6.6-154.5-139.2 109.0 6.7 -5.5 -3.1 65 76 A F - 0 0 16 -62,-0.5 -62,-0.2 -2,-0.4 14,-0.2 -0.480 14.0-137.8 -78.3 150.1 8.7 -3.5 -5.6 66 77 A D - 0 0 6 12,-0.5 41,-0.1 3,-0.3 -1,-0.1 -0.241 30.5 -92.2 -94.1-169.2 7.2 -0.4 -7.3 67 78 A K S S+ 0 0 147 39,-0.5 40,-0.2 -2,-0.1 3,-0.1 0.872 102.8 49.0 -75.3 -41.6 7.4 0.6 -11.0 68 79 A G S S- 0 0 32 38,-1.7 38,-0.1 1,-0.2 39,-0.1 0.451 109.9 -5.5 -74.1-141.2 10.5 2.8 -10.9 69 80 A Q - 0 0 143 1,-0.1 -3,-0.3 -4,-0.0 -1,-0.2 -0.213 46.1-170.2 -57.4 138.0 13.9 2.1 -9.3 70 81 A R S S+ 0 0 109 1,-0.1 8,-3.0 -3,-0.1 2,-0.3 0.625 74.6 43.2-101.1 -20.5 14.3 -1.1 -7.3 71 82 A T B S-G 77 0B 76 6,-0.2 6,-0.2 -42,-0.1 2,-0.2 -0.926 74.0-142.7-126.9 146.6 17.7 -0.2 -5.9 72 83 A D > - 0 0 27 4,-2.0 3,-2.2 -2,-0.3 -2,-0.0 -0.473 40.9 -86.9-100.2-179.3 19.0 3.1 -4.5 73 84 A K T 3 S+ 0 0 169 1,-0.3 -1,-0.0 -2,-0.2 -2,-0.0 0.733 127.5 55.3 -59.4 -22.6 22.5 4.7 -4.8 74 85 A Y T 3 S- 0 0 164 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.295 120.1-106.5 -93.8 8.6 23.6 2.8 -1.7 75 86 A G S < S+ 0 0 50 -3,-2.2 2,-0.3 1,-0.3 -47,-0.2 0.586 73.0 143.6 77.6 10.4 22.7 -0.6 -3.2 76 87 A R - 0 0 66 -49,-0.1 -4,-2.0 1,-0.1 -1,-0.3 -0.609 54.2-114.8 -84.8 143.4 19.6 -1.0 -0.9 77 88 A G E -fG 29 71B 1 -49,-2.8 -47,-3.7 -2,-0.3 2,-0.6 -0.504 24.6-143.1 -74.1 142.4 16.5 -2.6 -2.2 78 89 A L E +f 30 0B 21 -8,-3.0 -12,-0.5 -49,-0.2 2,-0.3 -0.951 41.5 127.7-110.8 115.3 13.5 -0.2 -2.4 79 90 A A E -f 31 0B 2 -49,-1.4 -47,-2.3 -2,-0.6 2,-0.5 -0.969 60.3-101.5-158.4 171.8 10.1 -1.8 -1.4 80 91 A Y E -B 64 0A 0 -16,-2.3 -16,-1.6 -2,-0.3 2,-0.4 -0.887 43.7-147.2 -94.9 125.1 6.9 -2.0 0.5 81 92 A E E -B 63 0A 3 -2,-0.5 7,-2.8 -18,-0.2 8,-0.6 -0.847 9.2-159.0-105.4 138.8 7.3 -4.6 3.2 82 93 A Y E -BC 62 87A 15 -20,-3.0 -20,-2.1 -2,-0.4 2,-0.7 -0.958 8.5-166.2-119.9 127.8 4.4 -6.8 4.5 83 94 A A E > S-BC 61 86A 8 3,-3.3 3,-1.1 -2,-0.4 -22,-0.2 -0.880 84.8 -28.6-111.9 95.4 4.3 -8.6 7.9 84 95 A D T 3 S- 0 0 81 -24,-2.6 -1,-0.2 -2,-0.7 -23,-0.1 0.949 127.1 -45.6 61.6 51.6 1.5 -11.1 7.7 85 96 A G T 3 S+ 0 0 46 -25,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.125 116.9 113.4 82.7 -22.4 -0.5 -9.1 5.1 86 97 A K E < -C 83 0A 112 -3,-1.1 -3,-3.3 1,-0.0 2,-0.6 -0.723 69.6-126.4 -87.2 126.8 0.0 -5.8 7.1 87 98 A M E > -C 82 0A 9 -2,-0.5 4,-2.2 -5,-0.2 -5,-0.3 -0.610 12.4-157.9 -76.1 117.1 2.2 -3.2 5.3 88 99 A V H > S+ 0 0 0 -7,-2.8 4,-2.3 -2,-0.6 5,-0.2 0.870 90.5 59.5 -61.1 -37.9 5.0 -2.1 7.6 89 100 A N H > S+ 0 0 0 -8,-0.6 4,-1.5 1,-0.2 -1,-0.2 0.956 111.0 39.9 -56.5 -53.1 5.4 1.2 5.7 90 101 A E H > S+ 0 0 53 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.905 111.9 56.0 -63.1 -45.8 1.8 2.2 6.4 91 102 A A H X S+ 0 0 2 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.894 107.2 49.6 -54.7 -46.3 1.7 0.9 10.0 92 103 A L H <>S+ 0 0 0 -4,-2.3 5,-2.4 1,-0.2 6,-0.8 0.885 113.9 46.5 -59.4 -42.6 4.7 3.1 10.9 93 104 A V H ><5S+ 0 0 0 -4,-1.5 3,-1.1 -5,-0.2 -2,-0.2 0.873 108.8 54.8 -68.6 -39.0 3.0 6.1 9.4 94 105 A R H 3<5S+ 0 0 55 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.833 107.9 49.7 -64.7 -32.9 -0.3 5.4 11.1 95 106 A Q T 3<5S- 0 0 78 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.421 113.9-115.7 -86.6 0.5 1.4 5.3 14.6 96 107 A G T < 5S+ 0 0 0 -3,-1.1 32,-2.2 2,-0.2 -3,-0.2 0.816 86.7 116.2 69.6 27.2 3.1 8.6 13.9 97 108 A L S - 0 0 140 -2,-0.9 3,-1.6 3,-0.3 -36,-0.1 -0.771 37.1 -88.3-106.1 154.3 10.0 10.2 -6.5 105 116 A K T 3 S+ 0 0 214 -2,-0.3 -1,-0.1 1,-0.2 0, 0.0 -0.345 111.7 13.7 -58.5 128.2 8.3 10.0 -9.9 106 117 A G T 3 S+ 0 0 36 -38,-0.1 -38,-1.7 -2,-0.1 -39,-0.5 0.247 114.3 73.3 91.0 -14.1 7.4 6.4 -10.8 107 118 A N S < S+ 0 0 13 -3,-1.6 -3,-0.3 -40,-0.2 -74,-0.1 -0.248 70.9 90.1-125.5 44.2 7.9 4.9 -7.3 108 119 A N > + 0 0 59 -5,-0.1 3,-1.2 1,-0.1 4,-0.3 -0.094 35.6 129.1-133.5 38.8 4.7 6.4 -5.6 109 120 A T T 3 S+ 0 0 60 1,-0.2 3,-0.3 -3,-0.1 4,-0.2 0.900 83.4 38.5 -61.1 -42.5 2.0 3.8 -6.2 110 121 A H T 3> S+ 0 0 39 1,-0.2 4,-2.0 2,-0.1 -1,-0.2 0.234 84.3 111.9 -94.8 15.4 1.0 3.7 -2.5 111 122 A E H <> S+ 0 0 42 -3,-1.2 4,-2.6 1,-0.2 5,-0.2 0.900 74.9 48.3 -54.0 -53.3 1.4 7.4 -1.8 112 123 A Q H > S+ 0 0 172 -4,-0.3 4,-2.0 -3,-0.3 -1,-0.2 0.897 110.2 53.6 -56.5 -43.2 -2.2 8.4 -1.3 113 124 A L H > S+ 0 0 71 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.920 111.7 43.9 -58.4 -47.7 -2.7 5.5 1.1 114 125 A L H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.875 110.7 54.7 -67.2 -38.2 0.3 6.6 3.3 115 126 A R H X S+ 0 0 102 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.852 107.0 52.6 -61.1 -37.0 -0.8 10.3 3.1 116 127 A K H X S+ 0 0 138 -4,-2.0 4,-1.4 -5,-0.2 -2,-0.2 0.945 109.9 47.2 -62.3 -49.8 -4.2 9.2 4.5 117 128 A A H X S+ 0 0 2 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.831 111.3 51.9 -62.0 -36.7 -2.5 7.3 7.4 118 129 A E H X S+ 0 0 17 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.936 105.3 54.0 -66.9 -47.6 -0.3 10.3 8.1 119 130 A A H X S+ 0 0 40 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.825 109.3 50.3 -57.1 -32.7 -3.3 12.7 8.3 120 131 A Q H X S+ 0 0 78 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.936 112.7 43.6 -72.0 -47.0 -4.9 10.5 10.9 121 132 A A H <>S+ 0 0 0 -4,-1.9 5,-2.4 1,-0.2 4,-0.4 0.855 112.9 55.0 -64.7 -36.0 -1.8 10.3 13.1 122 133 A K H <5S+ 0 0 83 -4,-2.8 3,-0.4 1,-0.2 -1,-0.2 0.864 110.2 44.2 -65.3 -40.1 -1.3 14.0 12.6 123 134 A K H <5S+ 0 0 170 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.791 113.3 51.2 -76.1 -29.1 -4.9 14.8 13.8 124 135 A E T <5S- 0 0 105 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.444 107.5-127.7 -85.2 -3.4 -4.6 12.3 16.7 125 136 A K T 5 - 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