==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-SEP-12 4H57 . COMPND 2 MOLECULE: THERMOLYSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS THERMOPROTEOLYTICUS; . AUTHOR L.ENGLERT,A.BIELA,A.HEINE,G.KLEBE . 317 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12464.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 225 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 4.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 10.7 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 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 . 21 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 105 33.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 1 0 0 0 0 0 0 1 1 1 1 1 0 0 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 1 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 PARALLEL BRIDGES PER LADDER . 1 5 2 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 81 0, 0.0 2,-0.5 0, 0.0 23,-0.0 0.000 360.0 360.0 360.0 167.1 -37.9 28.4 0.4 2 2 A T + 0 0 135 21,-0.0 2,-0.3 23,-0.0 21,-0.0 -0.770 360.0 106.9 -88.5 127.6 -40.0 25.3 -0.3 3 3 A G - 0 0 40 -2,-0.5 2,-0.4 23,-0.0 22,-0.2 -0.933 67.6 -66.5-173.7-168.7 -39.7 24.2 -4.0 4 4 A T E -A 24 0A 86 20,-1.9 20,-3.0 -2,-0.3 2,-0.2 -0.876 48.3-109.9-109.4 141.6 -38.2 21.6 -6.2 5 5 A S E +A 23 0A 69 -2,-0.4 2,-0.2 18,-0.2 18,-0.2 -0.468 46.1 166.6 -70.0 133.5 -34.4 21.1 -6.8 6 6 A T E -A 22 0A 31 16,-2.6 16,-2.4 -2,-0.2 2,-0.5 -0.785 33.0-120.0-138.9 175.2 -33.2 22.1 -10.2 7 7 A V E -A 21 0A 91 -2,-0.2 14,-0.2 14,-0.2 2,-0.1 -0.955 27.3-174.2-131.4 114.1 -29.9 22.8 -12.0 8 8 A G E -A 20 0A 2 12,-2.7 12,-2.1 -2,-0.5 2,-0.3 -0.386 11.8-141.8 -94.1 177.0 -29.2 26.2 -13.6 9 9 A V E +Ab 19 61A 34 51,-1.7 53,-3.2 10,-0.2 2,-0.3 -0.992 31.4 133.8-140.8 146.2 -26.3 27.3 -15.7 10 10 A G E -Ab 18 62A 0 8,-2.0 8,-2.3 -2,-0.3 2,-0.4 -0.926 46.0 -88.3-166.1-168.2 -24.3 30.5 -15.8 11 11 A R E -A 17 0A 106 51,-2.1 60,-0.3 -2,-0.3 6,-0.2 -0.969 32.3-138.5-123.5 141.9 -20.9 32.2 -16.0 12 12 A G > - 0 0 4 4,-2.4 3,-1.9 -2,-0.4 56,-0.2 -0.152 41.5 -79.9 -85.8-175.7 -18.7 33.2 -13.1 13 13 A V T 3 S+ 0 0 31 55,-0.6 55,-0.1 1,-0.3 122,-0.1 0.814 129.7 48.7 -55.5 -36.4 -16.6 36.3 -12.5 14 14 A L T 3 S- 0 0 91 54,-0.1 -1,-0.3 121,-0.1 178,-0.0 0.381 122.4-102.2 -90.5 5.2 -13.7 35.0 -14.7 15 15 A G S < S+ 0 0 48 -3,-1.9 2,-0.3 1,-0.3 -2,-0.1 0.575 73.3 142.9 90.3 10.9 -16.1 34.1 -17.5 16 16 A D - 0 0 62 1,-0.0 -4,-2.4 0, 0.0 2,-0.3 -0.672 47.8-127.4 -87.3 135.8 -16.2 30.3 -16.9 17 17 A Q E +A 11 0A 127 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.632 37.6 162.6 -82.5 137.0 -19.4 28.4 -17.5 18 18 A K E -A 10 0A 15 -8,-2.3 -8,-2.0 -2,-0.3 2,-0.3 -0.994 36.1-116.5-150.2 155.7 -20.7 26.2 -14.6 19 19 A N E -A 9 0A 102 -2,-0.3 2,-0.4 -10,-0.2 -10,-0.2 -0.694 30.5-165.1 -88.3 144.9 -23.8 24.4 -13.4 20 20 A I E -A 8 0A 3 -12,-2.1 -12,-2.7 -2,-0.3 2,-0.5 -0.985 23.5-115.5-133.4 145.8 -25.4 25.5 -10.1 21 21 A N E +A 7 0A 42 -2,-0.4 -14,-0.2 -14,-0.2 2,-0.2 -0.657 44.6 170.1 -79.9 123.2 -27.9 23.9 -7.9 22 22 A T E -A 6 0A 1 -16,-2.4 -16,-2.6 -2,-0.5 2,-0.4 -0.690 29.0-127.7-125.6 176.7 -31.1 26.0 -7.7 23 23 A T E -AC 5 29A 0 6,-1.9 6,-3.1 -18,-0.2 2,-0.6 -0.998 18.2-144.0-131.1 130.5 -34.7 25.7 -6.3 24 24 A Y E +AC 4 28A 97 -20,-3.0 -20,-1.9 -2,-0.4 4,-0.2 -0.848 39.7 136.8-101.3 124.7 -37.8 26.4 -8.3 25 25 A S S S- 0 0 50 2,-2.8 2,-2.7 -2,-0.6 -2,-0.0 -0.604 95.4 -46.8-158.1 96.1 -40.9 28.0 -6.9 26 26 A T S S+ 0 0 109 -2,-0.1 2,-0.2 32,-0.0 -2,-0.1 -0.376 140.4 36.3 67.4 -58.4 -42.2 30.6 -9.3 27 27 A Y S S- 0 0 114 -2,-2.7 -2,-2.8 -4,-0.1 2,-0.6 -0.691 93.4-110.1-106.4 167.7 -38.7 31.9 -9.6 28 28 A Y E -CD 24 57A 58 29,-3.0 29,-2.1 -2,-0.2 2,-0.3 -0.914 40.6-161.7 -97.1 119.2 -35.4 30.0 -9.7 29 29 A Y E -CD 23 56A 50 -6,-3.1 2,-2.3 -2,-0.6 -6,-1.9 -0.761 29.7-112.7-104.1 147.6 -33.6 30.8 -6.4 30 30 A L S S+ 0 0 0 25,-2.1 11,-2.4 11,-0.3 2,-0.4 -0.539 72.1 130.3 -74.7 79.6 -29.9 30.3 -5.6 31 31 A Q E -E 40 0B 9 -2,-2.3 2,-0.7 9,-0.2 9,-0.2 -0.947 43.9-159.7-139.7 111.6 -30.7 27.6 -3.1 32 32 A D E > +E 39 0B 2 7,-2.8 7,-1.4 -2,-0.4 3,-0.6 -0.852 11.6 178.5 -98.5 108.4 -28.8 24.3 -3.2 33 33 A N T 3 + 0 0 57 -2,-0.7 -1,-0.1 -11,-0.3 -28,-0.1 0.424 67.5 79.8 -89.6 0.8 -30.7 21.6 -1.5 34 34 A T T 3 S+ 0 0 83 1,-0.1 2,-0.5 5,-0.1 -1,-0.2 0.552 85.0 63.5 -86.5 -8.0 -28.1 18.9 -2.3 35 35 A R S X S- 0 0 48 -3,-0.6 3,-2.4 4,-0.1 -1,-0.1 -0.949 111.8 -64.7-126.7 113.2 -25.7 19.9 0.5 36 36 A G T 3 S- 0 0 30 -2,-0.5 62,-0.1 1,-0.3 3,-0.1 -0.176 111.7 -19.8 52.0-132.0 -26.7 19.6 4.1 37 37 A N T 3 S- 0 0 112 60,-1.4 -1,-0.3 1,-0.3 62,-0.2 0.128 119.7 -74.9 -96.4 21.8 -29.5 21.9 5.1 38 38 A G < - 0 0 2 -3,-2.4 62,-2.5 60,-0.1 2,-0.5 0.047 29.0-114.5 111.0 148.9 -28.8 24.1 2.1 39 39 A I E -Ef 32 100B 0 -7,-1.4 -7,-2.8 60,-0.2 2,-0.4 -0.993 35.8-170.1-115.5 126.4 -26.5 26.7 0.5 40 40 A F E -Ef 31 101B 21 60,-3.2 62,-2.1 -2,-0.5 2,-0.4 -0.971 7.9-162.1-126.0 128.2 -28.3 30.0 0.0 41 41 A T E - f 0 102B 0 -11,-2.4 14,-2.8 -2,-0.4 -11,-0.3 -0.944 11.5-164.7-119.0 135.4 -27.0 33.0 -1.9 42 42 A Y E -Gf 54 103B 25 60,-3.1 62,-2.4 -2,-0.4 2,-0.6 -0.793 19.8-127.5-120.9 154.3 -28.4 36.5 -1.5 43 43 A D E -Gf 53 104B 21 10,-2.9 10,-2.0 -2,-0.3 62,-0.2 -0.913 14.3-174.1-102.1 118.5 -28.3 39.8 -3.3 44 44 A A > - 0 0 3 60,-2.8 3,-2.3 -2,-0.6 5,-0.3 0.504 31.3-140.6 -88.0 -6.7 -27.3 42.8 -1.1 45 45 A K T 3 - 0 0 105 59,-0.3 61,-0.1 1,-0.3 60,-0.1 0.770 62.0 -58.8 58.5 35.3 -28.0 45.1 -4.1 46 46 A Y T 3 S+ 0 0 109 59,-2.4 -1,-0.3 1,-0.3 60,-0.2 0.487 117.1 107.0 71.1 6.4 -25.0 47.4 -3.5 47 47 A R S < S- 0 0 174 -3,-2.3 60,-2.3 58,-0.3 -1,-0.3 -0.442 73.5-125.9-105.5-177.3 -26.3 48.2 0.0 48 48 A T + 0 0 77 58,-0.2 2,-0.4 -2,-0.1 -3,-0.1 0.307 69.3 112.3-116.5 9.4 -25.1 47.1 3.5 49 49 A T S S- 0 0 95 -5,-0.3 -2,-0.1 2,-0.1 58,-0.1 -0.700 70.4-101.1 -84.0 132.2 -28.2 45.6 5.0 50 50 A L S S- 0 0 53 -2,-0.4 -2,-0.1 1,-0.2 -6,-0.0 -0.885 82.3 -3.1-120.7 145.9 -27.8 41.8 5.4 51 51 A P S S- 0 0 45 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 -0.992 80.9-168.2 -82.7 -13.0 -28.5 39.3 4.1 52 52 A G - 0 0 33 -8,-0.1 2,-0.4 -10,-0.1 -8,-0.2 -0.762 48.4 -23.4 95.0-150.0 -30.6 41.1 1.5 53 53 A S E -G 43 0B 52 -10,-2.0 -10,-2.9 -2,-0.3 -8,-0.1 -0.838 67.3-105.8-105.5 136.1 -32.9 39.1 -0.8 54 54 A L E -G 42 0B 30 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.3 -0.360 55.8 -96.3 -55.9 131.5 -32.5 35.4 -1.6 55 55 A W - 0 0 10 -14,-2.8 -25,-2.1 -25,-0.3 2,-0.4 -0.365 49.2-171.7 -66.3 119.7 -31.3 35.5 -5.2 56 56 A A E -D 29 0A 45 -2,-0.3 2,-0.4 -27,-0.2 -27,-0.2 -0.893 8.4-179.4-116.0 139.7 -34.2 35.0 -7.6 57 57 A D E -D 28 0A 23 -29,-2.1 -29,-3.0 -2,-0.4 3,-0.1 -1.000 24.3-142.3-140.7 137.7 -33.9 34.5 -11.4 58 58 A A S S+ 0 0 76 -2,-0.4 -1,-0.1 -31,-0.2 -29,-0.1 0.806 95.1 22.4 -70.4 -32.0 -36.7 34.1 -13.9 59 59 A D S S- 0 0 89 2,-0.3 -1,-0.2 -31,-0.1 3,-0.1 0.391 96.1-114.0-125.2 3.8 -35.2 31.5 -16.3 60 60 A N S S+ 0 0 20 1,-0.2 -51,-1.7 -32,-0.2 2,-0.5 0.649 80.8 118.1 69.5 16.5 -32.5 29.6 -14.4 61 61 A Q E -b 9 0A 101 -53,-0.2 2,-0.3 -51,-0.0 -2,-0.3 -0.970 43.9-171.2-115.3 129.7 -29.8 31.0 -16.7 62 62 A F E +b 10 0A 0 -53,-3.2 -51,-2.1 -2,-0.5 9,-0.1 -0.488 41.0 122.1-123.9 61.9 -27.2 33.2 -15.0 63 63 A F + 0 0 58 -2,-0.3 -1,-0.2 -53,-0.3 2,-0.1 0.369 39.3 110.5-106.5 1.0 -25.1 34.8 -17.7 64 64 A A S >> S- 0 0 49 -3,-0.2 4,-1.1 1,-0.1 3,-0.9 -0.462 76.5-120.9 -74.7 152.1 -25.6 38.5 -16.9 65 65 A S G >4 S+ 0 0 117 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.901 116.7 55.5 -57.8 -38.0 -22.6 40.4 -15.6 66 66 A Y G 34 S+ 0 0 67 1,-0.2 4,-0.4 2,-0.1 -1,-0.3 0.775 104.6 55.6 -65.1 -25.9 -24.6 41.2 -12.5 67 67 A D G X> S+ 0 0 17 -3,-0.9 4,-2.2 1,-0.2 3,-0.8 0.778 85.6 83.5 -75.3 -29.6 -25.1 37.4 -12.0 68 68 A A H S+ 0 0 4 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.863 113.3 50.0 -66.0 -30.3 -20.5 37.1 -8.4 70 70 A A H <> S+ 0 0 0 -3,-0.8 4,-2.4 -4,-0.4 5,-0.3 0.908 107.3 53.7 -70.0 -42.7 -23.6 35.2 -7.2 71 71 A V H X S+ 0 0 0 -4,-2.2 4,-2.8 -60,-0.3 5,-0.2 0.938 114.1 42.1 -54.7 -49.1 -22.8 32.2 -9.4 72 72 A D H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.4 0.897 112.0 51.5 -71.9 -40.4 -19.3 31.9 -7.9 73 73 A A H X S+ 0 0 0 -4,-2.2 4,-1.5 -5,-0.2 -1,-0.2 0.934 116.9 42.7 -58.7 -43.0 -20.2 32.5 -4.3 74 74 A H H X S+ 0 0 3 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.950 118.2 43.2 -67.8 -50.8 -22.9 29.8 -4.6 75 75 A Y H X S+ 0 0 94 -4,-2.8 4,-1.9 -5,-0.3 -2,-0.2 0.926 115.5 47.0 -65.7 -45.9 -20.7 27.3 -6.6 76 76 A Y H X S+ 0 0 26 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.811 106.5 58.0 -72.0 -28.0 -17.6 27.8 -4.5 77 77 A A H X S+ 0 0 0 -4,-1.5 4,-2.3 -5,-0.4 -1,-0.2 0.904 107.4 50.5 -61.3 -38.9 -19.5 27.5 -1.3 78 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.912 109.1 48.8 -61.9 -44.7 -20.6 24.1 -2.7 79 79 A V H X S+ 0 0 16 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.911 111.9 49.9 -63.1 -40.0 -17.0 23.1 -3.4 80 80 A T H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.902 108.9 51.4 -68.3 -40.1 -15.9 24.1 0.0 81 81 A Y H X S+ 0 0 13 -4,-2.3 4,-2.4 1,-0.2 11,-0.3 0.926 110.7 49.9 -56.6 -46.9 -18.8 22.1 1.6 82 82 A D H X S+ 0 0 39 -4,-2.4 4,-3.2 2,-0.2 5,-0.4 0.898 108.4 52.8 -61.7 -41.9 -17.6 19.1 -0.4 83 83 A Y H X>S+ 0 0 10 -4,-2.5 4,-2.7 1,-0.2 5,-0.7 0.969 111.7 44.2 -58.0 -54.6 -14.0 19.5 0.7 84 84 A Y H X5S+ 0 0 4 -4,-2.4 6,-2.5 3,-0.2 4,-1.2 0.903 119.9 42.2 -60.0 -39.8 -14.9 19.6 4.4 85 85 A K H X5S+ 0 0 90 -4,-2.4 4,-1.1 4,-0.3 -2,-0.2 0.953 121.7 37.2 -70.6 -52.3 -17.3 16.6 4.1 86 86 A N H <5S+ 0 0 98 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.836 127.8 33.0 -73.0 -34.3 -15.2 14.4 1.8 87 87 A V H <5S+ 0 0 53 -4,-2.7 -3,-0.2 -5,-0.4 -2,-0.2 0.850 135.8 17.9 -93.7 -37.0 -11.8 15.2 3.2 88 88 A H H < S- 0 0 5 -2,-0.9 3,-0.8 -11,-0.3 7,-0.1 -0.006 92.5 -54.7 59.8-173.4 -20.9 22.2 7.1 93 93 A Y T 3 S+ 0 0 19 5,-0.3 58,-0.2 1,-0.2 -1,-0.2 0.808 138.4 43.5 -71.5 -27.6 -19.2 24.8 9.4 94 94 A D T 3 S- 0 0 48 -3,-0.2 -1,-0.2 4,-0.1 -2,-0.2 0.472 108.6-117.4 -93.4 -2.4 -20.9 23.7 12.6 95 95 A G S < S+ 0 0 33 -3,-0.8 -4,-0.3 -4,-0.5 -3,-0.2 0.465 102.4 80.7 79.0 0.5 -20.5 19.9 12.0 96 96 A N S S- 0 0 124 -5,-0.1 -4,-0.2 -6,-0.1 -3,-0.1 -0.066 113.5 -95.4-130.4 30.6 -24.3 19.5 11.9 97 97 A N - 0 0 36 -6,-2.5 -60,-1.4 1,-0.2 -5,-0.2 0.784 54.0-172.3 61.6 33.6 -25.0 20.7 8.3 98 98 A A - 0 0 19 -7,-0.5 -5,-0.3 -62,-0.1 -1,-0.2 -0.250 35.6 -95.5 -50.9 141.0 -25.9 24.3 9.2 99 99 A A - 0 0 18 -62,-0.2 2,-0.6 -63,-0.1 -60,-0.2 -0.358 37.3-135.7 -57.6 137.1 -27.3 26.2 6.2 100 100 A I E -f 39 0B 1 -62,-2.5 -60,-3.2 -3,-0.1 2,-0.4 -0.891 23.2-169.8-104.1 119.2 -24.6 28.2 4.5 101 101 A R E +f 40 0B 91 -2,-0.6 19,-2.9 17,-0.3 2,-0.4 -0.910 8.1 176.7-115.0 135.8 -25.5 31.8 3.6 102 102 A S E -fh 41 120B 0 -62,-2.1 -60,-3.1 -2,-0.4 2,-0.4 -0.996 12.5-158.4-131.6 143.2 -23.7 34.2 1.4 103 103 A S E -fh 42 121B 0 17,-2.2 19,-2.5 -2,-0.4 3,-0.2 -0.974 12.0-170.6-118.3 136.4 -24.5 37.8 0.2 104 104 A V E +f 43 0B 1 -62,-2.4 -60,-2.8 -2,-0.4 -59,-0.3 -0.679 63.4 45.0-117.6 174.6 -22.9 39.4 -2.9 105 105 A H E S+ 0 0 7 17,-0.3 -59,-2.4 -2,-0.2 2,-0.5 0.876 75.3 177.1 54.8 40.8 -22.9 42.9 -4.3 106 106 A Y E - h 0 123B 33 16,-2.1 18,-0.5 -3,-0.2 4,-0.4 -0.656 49.4 -34.4 -76.5 124.6 -22.3 44.1 -0.7 107 107 A S S S- 0 0 30 -60,-2.3 2,-0.4 -2,-0.5 -60,-0.1 -0.069 92.2 -60.7 61.8-162.4 -21.8 47.9 -0.6 108 108 A Q S S- 0 0 153 1,-0.1 3,-0.2 15,-0.1 18,-0.1 -0.983 109.8 -9.7-123.6 130.0 -20.2 49.9 -3.5 109 109 A G S S+ 0 0 39 -2,-0.4 2,-0.7 16,-0.4 17,-0.3 0.830 85.7 178.6 58.7 33.6 -16.6 49.4 -4.7 110 110 A Y - 0 0 68 15,-0.4 15,-1.7 -4,-0.4 2,-1.2 -0.599 20.9-163.7 -84.9 110.5 -16.1 47.2 -1.7 111 111 A N + 0 0 51 -2,-0.7 2,-0.3 -3,-0.2 -1,-0.1 -0.330 61.2 53.6 -90.9 52.8 -12.5 45.8 -1.6 112 112 A N - 0 0 44 -2,-1.2 11,-2.3 2,-0.0 2,-0.3 -0.981 56.7-148.4-165.6 174.5 -13.1 43.0 0.9 113 113 A A E +I 122 0B 0 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.957 24.5 169.5-147.8 156.7 -15.0 39.9 2.0 114 114 A F E -I 121 0B 17 7,-2.3 7,-2.5 204,-0.6 2,-0.5 -0.990 39.3-115.0-162.3 164.3 -15.9 38.6 5.5 115 115 A W E -I 120 0B 14 -2,-0.3 5,-0.2 5,-0.2 -13,-0.0 -0.970 26.4-161.9-104.6 122.8 -17.8 36.3 7.8 116 116 A N - 0 0 63 3,-2.4 4,-0.1 -2,-0.5 -1,-0.1 0.265 55.1 -86.7 -95.1 13.3 -20.0 38.5 9.9 117 117 A G S S+ 0 0 44 2,-0.3 3,-0.1 0, 0.0 -1,-0.0 0.105 124.9 35.6 104.9 -17.9 -20.7 35.9 12.6 118 118 A S S S+ 0 0 84 1,-0.4 -17,-0.3 -17,-0.0 2,-0.3 0.489 120.3 7.5-139.8 -20.9 -23.6 34.4 10.7 119 119 A Q S S- 0 0 12 -19,-0.1 -3,-2.4 -16,-0.0 -1,-0.4 -0.982 72.3 -93.6-161.4 165.1 -22.9 34.4 7.0 120 120 A M E -hI 102 115B 0 -19,-2.9 -17,-2.2 -2,-0.3 2,-0.4 -0.655 34.8-164.2 -88.7 147.6 -20.4 35.2 4.3 121 121 A V E -hI 103 114B 0 -7,-2.5 -7,-2.3 -2,-0.3 2,-0.4 -0.999 2.7-167.1-137.5 130.8 -20.3 38.6 2.6 122 122 A Y E - 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0 0 19 -5,-2.0 -1,-0.2 -6,-0.1 -2,-0.1 -0.693 59.8-104.7-107.5 148.3 4.5 40.0 5.6 214 214 A P - 0 0 11 0, 0.0 25,-0.2 0, 0.0 -1,-0.1 -0.303 21.4-173.9 -68.2 147.2 6.9 38.3 8.1 215 215 A D S S+ 0 0 15 1,-0.1 2,-0.3 -7,-0.1 3,-0.0 0.113 72.6 47.1-122.8 15.8 8.2 34.8 7.5 216 216 A H S > S- 0 0 41 98,-0.1 3,-2.2 1,-0.1 98,-0.2 -0.974 81.4-120.9-156.5 145.9 9.9 34.4 10.9 217 217 A Y G > S+ 0 0 60 96,-3.0 3,-1.8 -2,-0.3 97,-0.1 0.800 110.5 65.3 -59.9 -30.6 8.8 35.1 14.5 218 218 A S G 3 S+ 0 0 83 1,-0.3 -1,-0.3 95,-0.1 96,-0.1 0.649 102.5 49.9 -66.2 -14.1 11.7 37.6 14.9 219 219 A K G < S+ 0 0 125 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.171 82.1 140.7-109.7 15.6 10.0 39.8 12.3 220 220 A R < - 0 0 103 -3,-1.8 2,-0.4 1,-0.1 9,-0.1 -0.265 55.7-117.6 -61.7 142.3 6.5 39.7 13.9 221 221 A Y + 0 0 74 8,-0.2 -1,-0.1 1,-0.1 12,-0.1 -0.676 30.4 179.6 -79.2 133.4 4.4 42.9 13.9 222 222 A T + 0 0 118 -2,-0.4 -1,-0.1 -63,-0.0 7,-0.1 0.241 45.2 99.7-122.9 11.8 3.7 44.1 17.5 223 223 A G S S- 0 0 26 2,-0.1 -2,-0.0 1,-0.0 0, 0.0 -0.079 79.0-106.4 -87.5-167.2 1.7 47.2 16.8 224 224 A T S >> S+ 0 0 117 4,-0.1 4,-0.7 3,-0.1 3,-0.5 0.574 76.6 107.0-104.5 -12.4 -2.0 47.8 16.9 225 225 A Q H >> S+ 0 0 134 1,-0.2 4,-2.2 2,-0.2 3,-0.9 -0.260 82.1 20.8 -66.9 156.1 -3.1 48.1 13.3 226 226 A D H 3> S- 0 0 52 1,-0.3 4,-2.5 2,-0.2 5,-0.3 0.879 137.9 -58.7 56.4 44.3 -5.0 45.2 11.7 227 227 A N H <4 S- 0 0 85 -3,-0.5 -68,-2.3 1,-0.2 -1,-0.3 0.859 112.9 -39.2 52.8 40.2 -6.1 43.9 15.1 228 228 A G H << S- 0 0 4 -3,-0.9 -1,-0.2 -4,-0.7 -2,-0.2 0.812 115.5 -55.0 79.0 31.0 -2.5 43.5 16.1 229 229 A G H >X>S+ 0 0 0 -4,-2.2 4,-2.8 -5,-0.1 3,-1.5 0.792 78.0 158.5 78.4 33.8 -1.4 42.3 12.7 230 230 A V T 3<5S+ 0 0 0 -4,-2.5 4,-0.4 1,-0.3 -63,-0.1 0.838 82.1 39.2 -61.9 -31.9 -3.8 39.3 12.1 231 231 A H T 345S+ 0 0 24 -5,-0.3 -1,-0.3 2,-0.1 -4,-0.1 0.404 122.2 46.0 -93.4 0.8 -3.3 39.5 8.3 232 232 A I T X45S+ 0 0 43 -3,-1.5 3,-2.1 -6,-0.2 4,-0.2 0.810 112.8 42.2-104.8 -61.1 0.4 40.3 8.7 233 233 A N T >X5S+ 0 0 7 -4,-2.8 3,-1.4 1,-0.3 4,-0.8 0.643 95.4 81.8 -65.6 -14.8 1.7 37.8 11.4 234 234 A S H 3> S+ 0 0 2 -3,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.833 89.7 56.7 -58.2 -32.5 2.6 35.0 7.3 236 236 A I H <> S+ 0 0 0 -3,-1.4 4,-1.4 -4,-0.2 -1,-0.2 0.914 114.3 37.1 -66.8 -42.6 4.7 33.2 10.0 237 237 A I H X S+ 0 0 0 -4,-0.8 4,-2.6 -3,-0.3 -2,-0.2 0.876 114.0 55.9 -78.5 -39.2 2.2 30.4 10.3 238 238 A N H X S+ 0 0 1 -4,-3.3 4,-2.6 1,-0.2 -2,-0.2 0.898 108.0 50.0 -56.9 -41.3 1.4 30.3 6.6 239 239 A K H X S+ 0 0 21 -4,-2.2 4,-2.5 -5,-0.2 -1,-0.2 0.917 109.5 50.5 -63.9 -43.1 5.1 29.8 5.9 240 240 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 2,-0.2 -2,-0.2 0.925 111.8 47.8 -61.1 -43.0 5.3 27.0 8.4 241 241 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 2,-0.2 5,-0.2 0.924 110.7 51.2 -63.8 -45.7 2.3 25.3 6.8 242 242 A Y H X S+ 0 0 55 -4,-2.6 4,-3.3 -37,-0.2 5,-0.5 0.920 111.8 47.7 -55.1 -46.1 3.8 25.7 3.4 243 243 A L H X S+ 0 0 3 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.898 108.3 54.1 -66.2 -41.4 7.1 24.1 4.6 244 244 A I H < S+ 0 0 0 -4,-2.5 14,-2.8 -5,-0.2 15,-0.4 0.939 119.3 34.5 -57.6 -45.5 5.3 21.2 6.3 245 245 A S H < S+ 0 0 3 -4,-2.3 14,-2.3 12,-0.3 -2,-0.2 0.957 135.1 19.9 -72.9 -52.7 3.6 20.4 3.0 246 246 A Q H < S- 0 0 77 -4,-3.3 11,-0.3 -5,-0.2 -3,-0.2 0.604 94.8-140.4-100.9 -15.2 6.1 21.3 0.4 247 247 A G < + 0 0 11 -4,-2.1 2,-0.2 -5,-0.5 9,-0.2 -0.053 31.4 152.5 76.4 174.8 9.4 21.3 2.2 248 248 A G E -L 255 0E 34 7,-2.0 7,-3.0 -5,-0.1 2,-0.5 -0.779 46.7 -89.3 148.9 173.0 12.3 23.7 1.8 249 249 A T E -L 254 0E 94 5,-0.3 2,-0.4 -2,-0.2 5,-0.3 -0.979 41.5-179.6-116.5 121.7 15.3 25.3 3.6 250 250 A H E > S-L 253 0E 15 3,-2.5 3,-1.9 -2,-0.5 -2,-0.0 -0.985 70.5 -14.0-131.0 121.3 14.4 28.6 5.3 251 251 A Y T 3 S- 0 0 130 -2,-0.4 -1,-0.2 1,-0.3 3,-0.1 0.857 131.5 -53.4 48.3 38.5 16.9 30.7 7.2 252 252 A G T 3 S+ 0 0 65 1,-0.2 2,-0.6 -3,-0.1 -1,-0.3 0.397 113.6 118.6 85.2 -3.6 19.2 27.6 7.0 253 253 A V E < -L 250 0E 48 -3,-1.9 -3,-2.5 59,-0.1 2,-0.3 -0.869 54.1-147.1-100.9 119.4 16.7 25.2 8.5 254 254 A S E -L 249 0E 73 -2,-0.6 2,-0.4 -5,-0.3 -5,-0.3 -0.686 10.8-164.9 -91.0 137.1 15.7 22.3 6.2 255 255 A V E -L 248 0E 9 -7,-3.0 -7,-2.0 -2,-0.3 2,-0.6 -0.974 16.2-137.4-122.5 130.8 12.1 20.9 6.3 256 256 A V - 0 0 71 -2,-0.4 -9,-0.2 -9,-0.2 2,-0.1 -0.786 28.6-129.1 -86.8 117.7 11.1 17.5 4.7 257 257 A G - 0 0 33 -2,-0.6 -12,-0.3 -11,-0.3 -11,-0.2 -0.420 23.5-174.3 -71.7 141.3 7.8 18.0 3.0 258 258 A I - 0 0 24 -14,-2.8 4,-0.4 1,-0.2 -13,-0.2 0.373 45.2-108.5-116.4 -0.0 5.0 15.6 3.8 259 259 A G > - 0 0 25 -14,-2.3 4,-1.9 -15,-0.4 -1,-0.2 0.028 29.3 -76.2 94.7 164.0 2.4 16.8 1.3 260 260 A R H > S+ 0 0 88 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.831 120.3 57.0 -70.4 -37.6 -0.9 18.6 1.3 261 261 A D H > S+ 0 0 132 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.943 111.5 42.6 -63.0 -46.2 -3.2 15.8 2.5 262 262 A K H > S+ 0 0 75 -4,-0.4 4,-2.7 2,-0.2 5,-0.2 0.877 112.0 54.6 -68.3 -36.9 -1.1 15.3 5.7 263 263 A L H X S+ 0 0 0 -4,-1.9 4,-2.8 2,-0.2 5,-0.3 0.957 110.4 48.1 -54.5 -50.2 -0.8 19.1 6.3 264 264 A G H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.904 112.5 47.2 -58.6 -46.0 -4.6 19.2 6.1 265 265 A K H X S+ 0 0 95 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.901 113.5 48.1 -62.7 -43.7 -5.1 16.3 8.5 266 266 A I H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.944 116.9 40.8 -65.3 -47.2 -2.6 17.7 11.0 267 267 A F H X S+ 0 0 0 -4,-2.8 4,-2.6 -5,-0.2 -2,-0.2 0.836 112.8 54.3 -74.1 -30.0 -4.0 21.2 11.0 268 268 A Y H X S+ 0 0 33 -4,-2.4 4,-1.9 -5,-0.3 -1,-0.2 0.929 111.3 46.5 -66.2 -42.3 -7.7 20.1 10.9 269 269 A R H X S+ 0 0 64 -4,-2.1 4,-2.2 -5,-0.2 5,-0.5 0.912 112.7 49.5 -65.0 -41.2 -7.0 18.0 14.0 270 270 A A H X>S+ 0 0 0 -4,-2.2 5,-2.8 1,-0.2 4,-1.8 0.945 112.4 48.6 -61.0 -46.8 -5.2 20.9 15.7 271 271 A L H <5S+ 0 0 1 -4,-2.6 -118,-0.4 1,-0.2 -1,-0.2 0.855 121.3 33.5 -59.4 -39.0 -8.1 23.2 14.9 272 272 A T H <5S+ 0 0 43 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.630 130.5 25.8-100.5 -16.6 -10.8 20.9 16.2 273 273 A Q H <5S+ 0 0 106 -4,-2.2 -3,-0.2 -5,-0.2 -2,-0.2 0.594 129.2 20.2-122.8 -14.7 -9.1 19.0 19.1 274 274 A Y T <5S+ 0 0 83 -4,-1.8 -3,-0.2 -5,-0.5 -4,-0.1 0.731 90.5 88.8-129.9 -41.4 -6.4 21.2 20.5 275 275 A L < - 0 0 13 -5,-2.8 9,-0.0 12,-0.1 -120,-0.0 -0.353 52.3-165.9 -70.1 149.0 -6.5 24.9 19.8 276 276 A T > - 0 0 64 -122,-0.1 3,-1.5 -2,-0.0 -120,-0.1 -0.731 39.8 -90.2-126.3 174.2 -8.5 27.2 22.1 277 277 A P T 3 S+ 0 0 59 0, 0.0 -121,-2.7 0, 0.0 -123,-0.1 0.803 125.4 38.7 -60.5 -26.0 -9.7 30.8 21.8 278 278 A T T 3 S+ 0 0 105 -123,-0.2 -117,-0.1 -125,-0.1 -118,-0.1 0.207 80.3 143.7-110.0 14.9 -6.5 32.2 23.3 279 279 A S < - 0 0 5 -3,-1.5 -115,-0.2 -126,-0.1 2,-0.2 -0.275 33.2-156.0 -57.1 135.4 -3.9 29.9 21.7 280 280 A N > - 0 0 61 -120,-0.1 4,-2.1 -119,-0.1 5,-0.2 -0.457 36.1 -89.0-100.3-179.0 -0.6 31.6 20.8 281 281 A F H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.885 127.4 51.7 -59.9 -42.2 2.0 30.6 18.2 282 282 A S H > S+ 0 0 55 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.889 110.5 49.4 -61.0 -39.2 3.9 28.4 20.7 283 283 A Q H > S+ 0 0 93 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.847 107.2 55.0 -70.5 -33.0 0.7 26.7 21.6 284 284 A L H X S+ 0 0 0 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.922 106.1 51.8 -63.4 -43.9 -0.1 26.1 18.0 285 285 A R H X S+ 0 0 29 -4,-2.4 4,-2.9 1,-0.2 5,-0.2 0.957 111.3 46.9 -55.3 -49.6 3.3 24.4 17.6 286 286 A A H X S+ 0 0 63 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.896 112.6 50.4 -58.5 -42.9 2.4 22.1 20.5 287 287 A A H X S+ 0 0 8 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.889 113.0 45.2 -62.3 -43.3 -1.1 21.5 19.1 288 288 A A H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.894 112.5 50.8 -70.8 -40.5 0.3 20.6 15.6 289 289 A V H X S+ 0 0 24 -4,-2.9 4,-1.9 -5,-0.3 -2,-0.2 0.936 113.7 45.5 -61.6 -43.9 3.1 18.4 17.1 290 290 A Q H X S+ 0 0 81 -4,-2.5 4,-2.7 -5,-0.2 -2,-0.2 0.913 111.9 51.4 -66.7 -41.0 0.5 16.5 19.2 291 291 A S H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.936 111.1 47.4 -60.6 -46.3 -1.9 16.2 16.3 292 292 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 5,-0.5 0.850 111.6 52.3 -62.5 -34.3 0.8 14.7 14.1 293 293 A T H X S+ 0 0 34 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.921 108.4 49.9 -67.8 -44.1 1.7 12.4 17.0 294 294 A D H < S+ 0 0 61 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.890 119.9 37.1 -56.2 -42.4 -1.9 11.2 17.3 295 295 A L H < S+ 0 0 68 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.834 135.7 13.4 -85.4 -35.3 -2.1 10.5 13.6 296 296 A Y H < S- 0 0 62 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.479 107.1 -97.7-127.8 -9.3 1.4 9.2 12.7 297 297 A G >< - 0 0 30 -4,-1.9 3,-1.7 -5,-0.5 6,-0.4 0.106 35.1 -86.6 98.7 148.5 3.2 8.3 15.9 298 298 A S T 3 S+ 0 0 82 1,-0.3 -1,-0.1 -5,-0.1 -5,-0.1 0.747 125.1 45.6 -64.2 -27.5 5.8 10.2 18.0 299 299 A T T 3 S+ 0 0 139 -3,-0.1 -1,-0.3 -6,-0.1 -2,-0.1 0.250 90.0 124.9 -98.7 13.4 8.8 9.0 16.1 300 300 A S S <> S- 0 0 16 -3,-1.7 4,-1.9 1,-0.1 5,-0.1 -0.251 71.8-122.6 -74.9 157.8 7.3 9.7 12.6 301 301 A Q H > S+ 0 0 90 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.865 113.4 61.0 -58.2 -38.3 8.7 11.8 9.8 302 302 A E H > S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.922 105.5 44.9 -59.3 -45.6 5.4 13.8 10.0 303 303 A V H > S+ 0 0 4 -6,-0.4 4,-2.2 -11,-0.2 -1,-0.2 0.917 113.0 51.6 -63.4 -43.2 6.1 14.8 13.6 304 304 A A H X S+ 0 0 34 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.901 109.5 50.1 -61.3 -40.9 9.8 15.6 12.7 305 305 A S H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.860 107.2 52.9 -66.5 -39.5 8.7 17.8 9.8 306 306 A V H X S+ 0 0 0 -4,-1.9 4,-2.3 -5,-0.2 5,-0.2 0.954 112.3 46.4 -59.4 -47.5 6.2 19.8 11.9 307 307 A K H X S+ 0 0 89 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.922 111.4 51.1 -59.4 -47.2 9.0 20.5 14.4 308 308 A Q H X S+ 0 0 53 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.895 110.2 50.5 -55.0 -44.4 11.4 21.4 11.6 309 309 A A H X S+ 0 0 0 -4,-2.4 4,-1.4 2,-0.2 -2,-0.2 0.925 111.9 44.5 -66.6 -46.7 8.9 23.9 10.1 310 310 A F H <>S+ 0 0 0 -4,-2.3 5,-2.8 1,-0.2 4,-0.3 0.891 112.8 53.6 -65.7 -36.2 8.1 25.7 13.3 311 311 A D H ><5S+ 0 0 59 -4,-2.6 3,-1.6 -5,-0.2 -2,-0.2 0.931 105.7 54.4 -57.2 -45.7 11.9 25.7 14.0 312 312 A A H 3<5S+ 0 0 1 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.811 110.5 44.4 -63.1 -31.4 12.4 27.4 10.6 313 313 A V T 3<5S- 0 0 0 -4,-1.4 -96,-3.0 -3,-0.2 -1,-0.3 0.314 118.3-110.3 -97.0 9.0 10.0 30.2 11.4 314 314 A G T < 5S+ 0 0 21 -3,-1.6 2,-0.6 -4,-0.3 -3,-0.2 0.712 71.0 138.1 77.4 22.7 11.4 30.7 14.9 315 315 A V < 0 0 3 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.1 -0.896 360.0 360.0-106.9 114.3 8.4 29.4 16.9 316 316 A K 0 0 160 -2,-0.6 -31,-0.2 -3,-0.1 -30,-0.1 -0.684 360.0 360.0-105.4 360.0 9.3 27.2 19.8 317 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 318 406 A X 0 0 120 0, 0.0 -204,-0.6 0, 0.0 -175,-0.1 0.000 360.0 360.0 360.0 360.0 -10.0 38.5 3.8