==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-JUL-11 3SSB . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR J.L.AROLAS,T.O.BOTELHO,A.VILCINSKAS,F.X.GOMIS-RUTH . 760 6 10 4 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 30348.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 518 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 32 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 12.4 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 54 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 215 28.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 2.0 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 2 0 0 0 0 0 0 2 2 3 1 2 0 0 0 0 2 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 0 2 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 . 4 10 6 0 0 2 0 2 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 . 6 2 0 2 0 2 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 1 A I 0 0 73 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 171.5 21.8 25.6 11.5 2 2 A T + 0 0 137 21,-0.1 2,-0.2 23,-0.0 21,-0.0 -0.974 360.0 103.2-116.1 124.8 24.3 28.0 9.8 3 3 A G S S- 0 0 38 -2,-0.5 2,-0.4 22,-0.0 22,-0.2 -0.826 70.5 -42.6-166.6-152.8 23.5 31.7 9.9 4 4 A T E -A 24 0A 80 20,-2.0 20,-2.6 -2,-0.2 2,-0.4 -0.798 53.8-117.1-102.1 134.3 24.4 34.9 11.5 5 5 A S E +A 23 0A 85 -2,-0.4 2,-0.3 18,-0.2 18,-0.2 -0.586 46.2 173.0 -73.1 122.4 24.9 35.1 15.3 6 6 A T E -A 22 0A 33 16,-2.7 16,-2.6 -2,-0.4 2,-0.5 -0.785 33.1-126.6-126.3 167.5 22.3 37.4 16.7 7 7 A V E -A 21 0A 93 -2,-0.3 14,-0.2 14,-0.2 2,-0.1 -0.961 29.2-177.4-119.9 113.6 21.0 38.7 20.1 8 8 A G E -A 20 0A 3 12,-2.9 12,-2.2 -2,-0.5 2,-0.3 -0.442 15.4-135.7 -98.4 175.0 17.2 38.3 20.7 9 9 A V E +Ab 19 61A 31 51,-2.1 53,-3.1 10,-0.3 2,-0.3 -0.980 31.7 143.6-133.4 145.1 15.2 39.4 23.8 10 10 A G E -Ab 18 62A 0 8,-2.6 8,-2.6 -2,-0.3 2,-0.4 -0.929 42.0 -96.5-160.0-169.0 12.5 37.7 25.7 11 11 A R E -A 17 0A 102 51,-2.3 60,-0.3 -2,-0.3 6,-0.2 -0.980 31.8-142.8-125.9 130.1 10.8 36.9 29.0 12 12 A G > - 0 0 3 4,-2.4 3,-1.9 -2,-0.4 56,-0.2 -0.092 40.2 -80.2 -80.8-174.6 11.4 33.8 31.1 13 13 A V T 3 S+ 0 0 32 55,-0.6 55,-0.1 1,-0.3 122,-0.1 0.820 129.1 49.2 -59.7 -36.1 9.0 31.7 33.2 14 14 A L T 3 S- 0 0 81 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.315 121.8-102.9 -91.8 8.9 9.0 34.1 36.2 15 15 A G S < S+ 0 0 36 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.589 74.1 141.4 86.9 13.8 8.3 37.2 33.9 16 16 A D - 0 0 39 1,-0.0 -4,-2.4 0, 0.0 2,-0.3 -0.682 49.3-124.3 -91.4 137.2 11.9 38.6 33.9 17 17 A Q E +A 11 0A 119 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.611 37.6 163.1 -79.6 139.3 13.4 40.1 30.7 18 18 A K E -A 10 0A 15 -8,-2.6 -8,-2.6 -2,-0.3 2,-0.4 -0.992 35.6-117.8-151.4 156.3 16.6 38.7 29.4 19 19 A N E -A 9 0A 101 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.3 -0.761 29.9-162.7 -90.7 142.7 18.7 38.7 26.2 20 20 A I E -A 8 0A 3 -12,-2.2 -12,-2.9 -2,-0.4 2,-0.5 -0.966 21.5-118.3-131.3 141.7 19.4 35.4 24.5 21 21 A N E +A 7 0A 40 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.694 44.4 170.2 -79.5 121.7 22.0 34.4 21.9 22 22 A T E -A 6 0A 2 -16,-2.6 -16,-2.7 -2,-0.5 2,-0.4 -0.676 30.7-126.2-126.7 175.0 20.2 33.2 18.7 23 23 A T E -AC 5 29A 0 6,-2.0 6,-3.5 -18,-0.2 2,-0.6 -0.998 20.1-145.3-130.7 129.6 21.1 32.3 15.1 24 24 A Y E +AC 4 28A 95 -20,-2.6 -20,-2.0 -2,-0.4 4,-0.2 -0.860 38.9 138.5-104.1 119.5 19.4 34.0 12.1 25 25 A S S S- 0 0 51 2,-2.9 2,-2.9 -2,-0.6 -2,-0.1 -0.696 94.9 -47.6-153.6 95.2 18.7 32.0 8.9 26 26 A T S S+ 0 0 114 -2,-0.2 2,-0.3 32,-0.0 -2,-0.1 -0.333 140.9 37.2 67.2 -59.6 15.2 33.0 7.6 27 27 A Y S S- 0 0 113 -2,-2.9 -2,-2.9 -4,-0.1 2,-0.7 -0.731 94.5-109.6-105.2 164.3 14.0 32.4 11.2 28 28 A Y E -CD 24 57A 54 29,-3.5 29,-2.4 -2,-0.3 2,-0.3 -0.888 39.7-159.6 -92.6 117.7 15.7 33.2 14.5 29 29 A Y E -CD 23 56A 51 -6,-3.5 2,-2.2 -2,-0.7 -6,-2.0 -0.743 27.6-116.8 -98.0 142.1 16.8 29.9 16.1 30 30 A L S S+ 0 0 0 25,-2.0 11,-2.4 11,-0.3 2,-0.4 -0.551 71.6 129.5 -72.1 76.7 17.6 29.3 19.8 31 31 A Q E -E 40 0B 10 -2,-2.2 2,-0.7 9,-0.2 9,-0.2 -0.967 44.0-160.5-136.9 113.2 21.2 28.3 18.9 32 32 A D E > -E 39 0B 2 7,-2.7 7,-1.3 -2,-0.4 3,-0.6 -0.883 10.9-179.6-103.6 104.7 23.9 30.1 20.8 33 33 A N T 3 + 0 0 62 -2,-0.7 -1,-0.1 -11,-0.3 -28,-0.1 0.385 67.0 82.2 -85.8 4.2 27.2 29.9 18.9 34 34 A T T 3 S+ 0 0 92 1,-0.1 2,-0.6 5,-0.1 -1,-0.2 0.616 84.2 61.5 -84.2 -14.2 29.2 31.9 21.6 35 35 A R S X S- 0 0 44 -3,-0.6 3,-2.3 4,-0.1 -1,-0.1 -0.933 111.7 -68.2-123.8 107.9 29.7 28.9 23.9 36 36 A G T 3 S- 0 0 30 -2,-0.6 3,-0.1 1,-0.3 62,-0.1 -0.170 111.3 -15.3 57.1-136.1 31.7 25.9 22.7 37 37 A N T 3 S- 0 0 109 60,-1.5 -1,-0.3 1,-0.3 62,-0.2 0.165 119.9 -78.2 -89.0 17.0 30.0 23.9 20.0 38 38 A G < - 0 0 2 -3,-2.3 62,-2.4 60,-0.1 2,-0.5 -0.022 27.6-112.9 112.4 151.6 26.7 25.5 20.7 39 39 A I E -Ef 32 100B 0 -7,-1.3 -7,-2.7 60,-0.2 2,-0.4 -0.998 37.1-171.5-118.6 125.8 23.8 25.6 23.1 40 40 A F E -Ef 31 101B 22 60,-3.1 62,-2.0 -2,-0.5 2,-0.4 -0.969 8.7-163.0-125.7 130.9 20.6 24.5 21.3 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.5 -2,-0.4 -11,-0.3 -0.969 11.8-167.0-124.2 133.1 17.1 24.7 22.6 42 42 A Y E -Gf 54 103B 25 60,-3.2 62,-2.3 -2,-0.4 2,-0.6 -0.811 20.9-125.3-121.3 154.8 14.2 22.6 21.2 43 43 A D E -Gf 53 104B 15 10,-3.1 10,-1.9 -2,-0.3 62,-0.2 -0.889 13.8-174.6-101.3 120.4 10.4 22.5 21.3 44 44 A A > - 0 0 6 60,-2.7 3,-2.0 -2,-0.6 5,-0.3 0.536 30.5-144.3 -89.3 -10.1 8.9 19.1 22.3 45 45 A K T 3 - 0 0 107 59,-0.4 61,-0.1 1,-0.3 60,-0.1 0.797 62.4 -55.5 55.3 41.7 5.4 20.5 21.6 46 46 A Y T 3 S+ 0 0 107 59,-2.5 -1,-0.3 1,-0.3 2,-0.2 0.598 118.5 103.7 69.9 13.5 3.6 18.6 24.4 47 47 A R S < S- 0 0 163 -3,-2.0 60,-2.3 58,-0.3 -1,-0.3 -0.577 76.4-124.1-114.1 179.3 4.8 15.3 23.0 48 48 A T + 0 0 84 -2,-0.2 2,-0.3 58,-0.2 -3,-0.1 0.329 67.7 119.6-111.9 7.2 7.5 12.9 24.1 49 49 A T - 0 0 90 -5,-0.3 -2,-0.2 2,-0.1 58,-0.1 -0.557 65.4-107.8 -71.0 129.8 9.6 12.8 20.9 50 50 A L S S- 0 0 51 -2,-0.3 -2,-0.1 1,-0.2 71,-0.0 -0.930 83.2 -2.7-120.2 144.2 13.1 14.0 21.5 51 51 A P S S- 0 0 46 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.990 85.0-170.8 -82.1 -10.6 14.6 16.4 20.9 52 52 A G - 0 0 32 -8,-0.1 2,-0.4 51,-0.1 -8,-0.2 -0.599 47.8 -17.6 88.5-158.6 11.8 17.8 18.9 53 53 A S E -G 43 0B 53 -10,-1.9 -10,-3.1 -2,-0.2 -8,-0.1 -0.674 66.9-111.3 -89.6 131.3 12.1 21.0 16.7 54 54 A L E -G 42 0B 32 -2,-0.4 -12,-0.3 -12,-0.2 2,-0.2 -0.383 53.9 -96.9 -55.0 128.7 15.0 23.4 17.0 55 55 A W - 0 0 11 -14,-2.5 -25,-2.0 -25,-0.3 2,-0.4 -0.345 48.7-171.3 -63.8 121.5 13.2 26.5 18.4 56 56 A A E -D 29 0A 47 -27,-0.2 2,-0.4 -2,-0.2 -27,-0.2 -0.933 6.3-177.8-119.0 132.1 12.4 28.9 15.5 57 57 A D E -D 28 0A 21 -29,-2.4 -29,-3.5 -2,-0.4 5,-0.1 -0.995 24.6-140.8-133.8 140.3 11.0 32.4 16.0 58 58 A A S S+ 0 0 74 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.806 95.3 18.5 -68.9 -33.0 10.0 34.9 13.3 59 59 A D S S- 0 0 84 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.417 95.9-110.9-130.2 4.8 11.3 38.1 14.9 60 60 A N S S+ 0 0 19 1,-0.2 -51,-2.1 -32,-0.2 2,-0.5 0.673 83.1 117.1 71.3 18.4 13.9 37.4 17.6 61 61 A Q E -b 9 0A 105 -53,-0.2 2,-0.5 -33,-0.0 -2,-0.3 -0.984 43.4-173.4-117.2 117.7 11.4 38.6 20.3 62 62 A F E +b 10 0A 0 -53,-3.1 -51,-2.3 -2,-0.5 9,-0.1 -0.555 40.0 123.5-115.4 64.2 10.5 35.8 22.7 63 63 A F + 0 0 75 -2,-0.5 -1,-0.2 -53,-0.3 2,-0.1 0.414 37.8 108.8-107.7 -2.8 7.7 37.4 24.9 64 64 A A S >> S- 0 0 55 -3,-0.2 3,-1.1 1,-0.1 4,-0.8 -0.457 77.7-119.8 -71.1 147.5 4.8 34.9 24.3 65 65 A S G >4 S+ 0 0 114 1,-0.3 3,-1.1 2,-0.2 -1,-0.1 0.912 116.3 57.4 -50.7 -43.9 3.8 32.7 27.3 66 66 A Y G 34 S+ 0 0 79 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.790 103.3 54.7 -59.7 -27.5 4.7 29.7 25.2 67 67 A D G X> S+ 0 0 16 -3,-1.1 4,-2.3 1,-0.2 3,-0.7 0.722 84.6 86.8 -76.4 -23.5 8.2 31.1 24.7 68 68 A A H S+ 0 0 6 0, 0.0 4,-2.5 0, 0.0 -1,-0.3 0.869 113.5 50.2 -62.2 -32.3 10.4 27.9 29.2 70 70 A A H <> S+ 0 0 0 -3,-0.7 4,-2.5 -4,-0.4 5,-0.3 0.919 106.9 54.1 -70.9 -43.3 12.6 28.0 26.1 71 71 A V H X S+ 0 0 0 -4,-2.3 4,-2.8 -60,-0.3 5,-0.2 0.940 114.8 40.3 -52.3 -53.2 14.0 31.4 27.0 72 72 A D H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.4 0.894 112.6 53.2 -69.9 -42.3 15.1 30.2 30.5 73 73 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 -5,-0.2 -1,-0.2 0.926 116.3 42.1 -54.1 -44.7 16.3 26.7 29.4 74 74 A H H X S+ 0 0 3 -4,-2.5 4,-1.6 2,-0.2 -2,-0.2 0.928 118.3 43.6 -69.4 -51.2 18.6 28.5 26.8 75 75 A Y H X S+ 0 0 96 -4,-2.8 4,-2.1 -5,-0.3 -2,-0.2 0.927 115.4 46.5 -62.0 -49.5 19.7 31.3 29.0 76 76 A Y H X S+ 0 0 9 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.812 107.1 58.0 -69.7 -29.9 20.4 29.1 32.1 77 77 A A H X S+ 0 0 0 -4,-1.6 4,-2.5 -5,-0.4 -1,-0.2 0.920 107.5 50.0 -60.2 -44.2 22.3 26.5 30.0 78 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.917 109.0 49.7 -57.5 -47.0 24.5 29.4 29.0 79 79 A V H X S+ 0 0 14 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.922 111.2 49.8 -58.8 -42.7 25.1 30.5 32.6 80 80 A T H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.903 109.6 51.1 -65.5 -42.0 25.9 26.9 33.6 81 81 A Y H X S+ 0 0 9 -4,-2.5 4,-2.5 1,-0.2 11,-0.3 0.930 110.5 49.9 -56.5 -49.6 28.4 26.6 30.7 82 82 A D H X S+ 0 0 40 -4,-2.6 4,-3.2 1,-0.2 5,-0.4 0.891 107.9 54.1 -59.6 -40.9 30.0 29.9 31.9 83 83 A Y H X>S+ 0 0 11 -4,-2.4 4,-2.6 2,-0.2 5,-0.7 0.958 111.4 42.9 -57.4 -53.4 30.3 28.6 35.4 84 84 A Y H X5S+ 0 0 4 -4,-2.3 6,-2.5 3,-0.2 4,-1.0 0.894 119.8 44.3 -64.4 -37.3 32.2 25.4 34.5 85 85 A K H X5S+ 0 0 87 -4,-2.5 4,-1.1 4,-0.3 -2,-0.2 0.963 121.4 36.1 -68.1 -54.5 34.4 27.3 32.0 86 86 A N H <5S+ 0 0 90 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.847 128.1 32.3 -72.5 -37.2 35.2 30.3 34.2 87 87 A V H <5S+ 0 0 40 -4,-2.6 -3,-0.2 -5,-0.4 -2,-0.1 0.885 135.5 19.4 -89.8 -39.8 35.4 28.6 37.6 88 88 A H H < - 0 0 64 -2,-0.5 6,-3.0 4,-0.3 4,-0.5 -0.785 64.6 -43.3 -96.6 103.4 34.6 23.2 28.5 92 92 A S T >4 S- 0 0 4 -2,-0.9 3,-0.9 -11,-0.3 7,-0.1 0.001 94.1 -55.7 59.6-174.6 31.0 22.0 28.5 93 93 A Y T 34 S+ 0 0 20 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.800 139.1 45.5 -69.8 -28.8 30.0 18.8 30.3 94 94 A D T 34 S- 0 0 36 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.476 107.4-119.8 -91.1 -3.1 32.5 16.5 28.5 95 95 A G S << S+ 0 0 25 -3,-0.9 -4,-0.3 -4,-0.5 -3,-0.2 0.475 102.5 82.1 75.4 4.6 35.4 18.9 28.9 96 96 A N S S- 0 0 126 -5,-0.2 -4,-0.2 -6,-0.1 -3,-0.1 0.022 113.4 -97.0-129.0 26.1 35.6 19.0 25.1 97 97 A N - 0 0 36 -6,-3.0 -60,-1.5 1,-0.2 -5,-0.2 0.748 52.7-173.2 66.5 29.5 32.9 21.5 24.3 98 98 A A - 0 0 17 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.171 34.8 -98.1 -45.9 138.4 30.1 19.1 23.6 99 99 A A - 0 0 14 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.392 34.1-134.4 -59.4 140.0 26.9 20.8 22.3 100 100 A I E -f 39 0B 3 -62,-2.4 -60,-3.1 -3,-0.1 2,-0.4 -0.929 25.1-171.1-103.5 117.5 24.4 21.5 25.1 101 101 A R E +f 40 0B 93 -2,-0.6 19,-2.8 17,-0.3 2,-0.3 -0.915 6.9 177.7-116.1 134.0 20.9 20.5 24.0 102 102 A S E -fh 41 120B 0 -62,-2.0 -60,-3.2 -2,-0.4 2,-0.4 -0.995 11.6-159.8-135.4 141.9 17.6 21.2 25.9 103 103 A S E -fh 42 121B 0 17,-1.9 19,-2.4 -2,-0.3 2,-0.2 -0.976 10.2-170.4-121.6 137.1 14.0 20.5 25.1 104 104 A V E +f 43 0B 0 -62,-2.3 -60,-2.7 -2,-0.4 -59,-0.4 -0.677 63.1 44.6-119.0 174.4 11.0 22.2 26.7 105 105 A H E S+ 0 0 7 17,-0.2 -59,-2.5 -2,-0.2 2,-0.5 0.837 74.4 179.0 53.5 39.5 7.2 21.6 26.7 106 106 A Y E - h 0 123B 28 16,-1.9 18,-0.6 -3,-0.2 4,-0.4 -0.587 50.5 -41.0 -73.6 119.9 7.9 17.9 27.2 107 107 A S S S- 0 0 33 -60,-2.3 2,-0.4 -2,-0.5 -61,-0.1 -0.100 90.7 -63.4 62.1-155.2 4.7 15.9 27.4 108 108 A Q S S- 0 0 145 1,-0.1 3,-0.1 15,-0.1 18,-0.1 -0.997 107.9 -3.7-133.5 135.5 1.7 17.4 29.4 109 109 A G S S+ 0 0 43 16,-0.5 2,-0.8 -2,-0.4 17,-0.3 0.733 83.8 169.5 63.6 23.6 1.5 18.2 33.1 110 110 A Y - 0 0 45 -4,-0.4 15,-1.6 15,-0.4 2,-1.3 -0.588 23.9-162.1 -83.5 106.2 4.9 16.7 33.4 111 111 A N + 0 0 46 -2,-0.8 2,-0.3 -3,-0.1 247,-0.1 -0.261 58.9 58.1 -86.6 50.4 6.3 17.5 36.9 112 112 A N - 0 0 2 -2,-1.3 11,-2.5 242,-0.1 2,-0.3 -0.972 56.6-145.6-163.3 172.2 10.0 16.9 36.3 113 113 A A E +I 122 0B 0 -2,-0.3 242,-0.3 9,-0.2 2,-0.3 -0.943 25.9 174.3-140.2 157.4 13.2 17.6 34.4 114 114 A F E -I 121 0B 2 7,-2.4 7,-2.4 -2,-0.3 2,-0.4 -0.981 36.0-127.1-157.9 165.4 16.0 15.3 33.4 115 115 A W E -IJ 120 351B 2 236,-2.4 236,-3.1 -2,-0.3 5,-0.2 -0.973 21.9-170.9-109.6 132.2 19.2 14.5 31.7 116 116 A N - 0 0 35 3,-1.9 4,-0.1 -2,-0.4 234,-0.1 0.180 57.3 -88.4-113.3 19.0 18.9 11.4 29.4 117 117 A G S S+ 0 0 32 2,-0.2 3,-0.1 234,-0.1 233,-0.1 0.134 125.2 41.5 93.8 -17.1 22.5 10.8 28.5 118 118 A S S S- 0 0 83 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.599 118.4 -1.1-127.8 -32.0 22.2 13.1 25.5 119 119 A Q - 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0 0 24 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.728 61.0 -98.4 -98.4 148.6 8.7 25.3 100.2 598 214 B P - 0 0 9 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.321 27.9-175.8 -65.9 144.7 5.9 26.7 102.4 599 215 B D S S+ 0 0 13 1,-0.2 2,-0.3 -7,-0.1 18,-0.0 0.150 72.8 45.8-121.8 12.4 3.2 24.4 103.8 600 216 B H S > S- 0 0 46 98,-0.1 3,-2.0 1,-0.1 98,-0.2 -0.978 82.6-120.4-154.2 143.4 1.1 27.1 105.5 601 217 B Y G > S+ 0 0 57 96,-3.3 3,-1.5 -2,-0.3 97,-0.1 0.784 111.2 64.5 -55.3 -29.7 -0.1 30.6 104.3 602 218 B S G 3 S+ 0 0 82 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.728 103.1 48.7 -64.9 -24.4 1.8 32.2 107.2 603 219 B K G < S+ 0 0 125 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.224 83.7 137.7-100.1 11.5 5.0 31.0 105.6 604 220 B R < - 0 0 100 -3,-1.5 2,-0.4 -4,-0.1 9,-0.1 -0.219 56.9-117.2 -63.3 147.9 4.2 32.2 102.1 605 221 B Y + 0 0 69 8,-0.2 12,-0.1 1,-0.1 -1,-0.1 -0.740 29.9 178.5 -84.9 130.9 7.0 34.0 100.1 606 222 B T + 0 0 119 -2,-0.4 -1,-0.1 -63,-0.0 -2,-0.1 0.305 43.7 106.9-117.2 4.9 6.2 37.6 99.3 607 223 B G S S- 0 0 26 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.009 78.6-106.5 -76.2-172.5 9.4 38.6 97.3 608 224 B T S > S+ 0 0 120 4,-0.1 4,-0.7 3,-0.1 3,-0.5 0.590 79.5 108.0 -93.9 -13.7 9.9 39.2 93.6 609 225 B Q H >> S+ 0 0 79 1,-0.2 4,-2.7 2,-0.2 3,-0.6 -0.232 78.7 18.6 -70.8 155.7 11.8 36.0 92.7 610 226 B D H 3> S- 0 0 2 102,-0.7 4,-2.5 1,-0.3 5,-0.3 0.907 136.9 -58.1 53.1 47.8 10.3 33.2 90.7 611 227 B N H 34 S- 0 0 29 -3,-0.5 -68,-2.3 1,-0.2 -1,-0.3 0.859 113.7 -38.9 52.2 39.6 7.5 35.5 89.4 612 228 B G H << S- 0 0 4 -4,-0.7 -1,-0.2 -3,-0.6 -2,-0.2 0.864 115.3 -54.2 76.5 39.2 6.5 36.2 93.0 613 229 B G H >X S+ 0 0 0 -4,-2.7 4,-2.7 3,-0.1 3,-1.3 0.748 78.9 156.5 72.4 32.1 7.1 32.6 94.2 614 230 B V T 3< S+ 0 0 0 -4,-2.5 4,-0.4 1,-0.3 -63,-0.1 0.850 82.5 36.9 -60.4 -36.2 4.9 30.6 91.7 615 231 B H T 34 S+ 0 0 11 -5,-0.3 -1,-0.3 2,-0.1 -5,-0.1 0.467 122.7 47.5 -90.3 -3.5 7.0 27.3 92.3 616 232 B I T X4 S+ 0 0 30 -3,-1.3 3,-2.0 -6,-0.2 4,-0.2 0.859 112.6 41.4-100.9 -62.8 7.4 28.1 96.0 617 233 B N T >X S+ 0 0 7 -4,-2.7 3,-1.2 1,-0.3 4,-0.8 0.608 94.3 82.7 -66.9 -12.0 3.9 29.1 97.2 618 234 B S H 3> S+ 0 0 0 -5,-0.5 4,-3.5 -4,-0.4 3,-0.4 0.800 78.0 73.4 -54.2 -29.7 2.5 26.2 95.2 619 235 B G H <> S+ 0 0 2 -3,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.831 90.2 55.6 -54.2 -36.7 3.5 24.1 98.2 620 236 B I H <> S+ 0 0 0 -3,-1.2 4,-1.5 2,-0.2 -1,-0.2 0.894 114.5 37.3 -66.4 -42.3 0.6 25.6 100.2 621 237 B I H X S+ 0 0 2 -4,-0.8 4,-2.7 -3,-0.4 -2,-0.2 0.877 114.4 56.0 -78.7 -39.7 -2.0 24.5 97.7 622 238 B N H X S+ 0 0 1 -4,-3.5 4,-2.8 1,-0.2 -2,-0.2 0.913 108.0 49.3 -53.5 -46.2 -0.1 21.2 97.0 623 239 B K H X S+ 0 0 21 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.905 110.4 50.3 -59.8 -45.5 -0.3 20.4 100.7 624 240 B A H X S+ 0 0 0 -4,-1.5 4,-2.3 2,-0.2 -2,-0.2 0.925 111.9 47.9 -58.5 -47.8 -4.1 21.2 100.8 625 241 B A H X S+ 0 0 0 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.930 110.6 51.7 -57.7 -47.8 -4.6 19.0 97.7 626 242 B Y H X S+ 0 0 57 -4,-2.8 4,-3.0 -37,-0.2 5,-0.4 0.920 111.5 47.1 -56.0 -47.5 -2.6 16.2 99.3 627 243 B L H X S+ 0 0 2 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.871 108.5 54.2 -62.8 -40.5 -4.7 16.4 102.5 628 244 B I H < S+ 0 0 0 -4,-2.3 14,-2.3 -5,-0.2 15,-0.4 0.932 119.0 35.8 -60.3 -44.4 -8.0 16.4 100.6 629 245 B S H < S+ 0 0 4 -4,-2.3 14,-2.4 12,-0.2 -2,-0.2 0.973 134.7 18.1 -69.8 -56.8 -7.0 13.2 98.9 630 246 B Q H < S- 0 0 80 -4,-3.0 11,-0.3 -5,-0.2 -3,-0.2 0.580 92.6-139.5-100.4 -17.5 -5.1 11.3 101.6 631 247 B G < + 0 0 10 -4,-1.8 2,-0.3 -5,-0.4 9,-0.2 -0.061 34.7 144.8 75.7 177.0 -6.0 12.8 104.9 632 248 B G E -C 639 0L 33 7,-2.0 7,-3.0 -5,-0.1 2,-0.5 -0.832 48.9 -80.2 142.2-180.0 -3.7 13.5 107.7 633 249 B T E -C 638 0L 87 5,-0.3 2,-0.4 -2,-0.3 5,-0.3 -0.985 37.8-176.0-123.0 127.8 -2.9 15.9 110.5 634 250 B H E > S-C 637 0L 14 3,-2.6 3,-1.8 -2,-0.5 -2,-0.0 -0.989 74.1 -16.7-133.6 119.3 -1.0 19.1 109.7 635 251 B Y T 3 S- 0 0 125 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.889 132.2 -51.4 42.9 44.3 0.0 21.5 112.5 636 252 B G T 3 S+ 0 0 69 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.460 113.8 118.5 82.8 2.5 -2.5 19.7 114.7 637 253 B V E < -C 634 0L 45 -3,-1.8 -3,-2.6 59,-0.1 2,-0.3 -0.909 53.1-147.6-105.4 123.6 -5.4 19.9 112.3 638 254 B S E -C 633 0L 70 -2,-0.5 2,-0.4 -5,-0.3 -5,-0.3 -0.707 10.0-165.0 -96.5 138.6 -6.8 16.6 111.0 639 255 B V E -C 632 0L 8 -7,-3.0 -7,-2.0 -2,-0.3 2,-0.6 -0.972 18.0-133.2-122.4 133.9 -8.4 16.2 107.5 640 256 B V - 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