==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-FEB-08 3C95 . COMPND 2 MOLECULE: EXODEOXYRIBONUCLEASE I; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.L.KECK,D.LU . 446 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21933.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 312 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 43 9.6 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 22 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 37.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 1 2 0 4 0 1 1 2 2 2 1 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 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 0 PARALLEL BRIDGES PER LADDER . 2 0 0 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 Q 0 0 167 0, 0.0 2,-0.3 0, 0.0 89,-0.1 0.000 360.0 360.0 360.0 151.5 5.5 62.6 33.4 2 8 A Q - 0 0 128 87,-0.1 2,-0.2 1,-0.0 0, 0.0 -0.752 360.0 -92.8 -99.2 159.4 4.6 63.5 29.9 3 9 A S + 0 0 65 -2,-0.3 29,-0.5 88,-0.1 2,-0.3 -0.517 52.6 176.6 -71.4 134.3 7.2 63.3 27.1 4 10 A T E -Ab 31 91A 11 86,-2.5 88,-2.6 -2,-0.2 2,-0.4 -0.896 27.2-131.4-134.7 163.2 9.0 66.5 26.5 5 11 A F E -Ab 30 92A 11 25,-2.2 25,-2.7 -2,-0.3 2,-0.6 -0.968 12.1-158.2-109.8 135.0 11.8 67.9 24.3 6 12 A L E -Ab 29 93A 1 86,-2.7 88,-2.2 -2,-0.4 2,-0.3 -0.912 10.8-162.9-112.2 101.3 14.7 69.9 25.9 7 13 A F E +Ab 28 94A 0 21,-2.2 21,-2.0 -2,-0.6 2,-0.3 -0.670 21.0 166.6 -79.4 133.5 16.3 72.0 23.2 8 14 A H E -A 27 0A 2 86,-1.9 88,-0.4 -2,-0.3 2,-0.3 -0.964 21.4-174.2-146.2 167.2 19.7 73.3 24.2 9 15 A D E -A 26 0A 24 17,-2.2 17,-2.3 -2,-0.3 2,-0.4 -0.960 12.8-145.8-162.0 139.0 22.9 74.9 22.9 10 16 A Y E -A 25 0A 5 -2,-0.3 2,-0.4 15,-0.2 15,-0.2 -0.895 1.8-156.8-102.7 143.6 26.3 75.8 24.4 11 17 A E E -A 24 0A 40 13,-2.5 12,-2.9 -2,-0.4 13,-2.3 -0.953 29.4-175.5-102.8 136.6 28.5 78.7 23.5 12 18 A T E -A 22 0A 14 -2,-0.4 49,-0.2 10,-0.3 51,-0.1 -0.782 38.9-116.7-128.7 174.6 32.1 77.8 24.4 13 19 A F S S- 0 0 0 8,-2.9 41,-2.7 -2,-0.3 44,-0.3 0.294 91.6 -0.6 -94.8 8.7 35.5 79.3 24.5 14 20 A G S S- 0 0 3 7,-0.2 6,-0.1 39,-0.2 -1,-0.1 -0.974 74.3 -94.6 177.4 174.5 37.0 76.9 21.9 15 21 A T S S+ 0 0 106 -2,-0.3 -1,-0.1 -3,-0.1 3,-0.0 0.660 90.5 88.2 -79.3 -20.9 36.5 74.0 19.6 16 22 A H > - 0 0 82 1,-0.1 4,-2.2 2,-0.1 -3,-0.1 -0.716 64.3-152.9 -90.6 118.5 37.7 71.2 21.7 17 23 A P T 4 S+ 0 0 31 0, 0.0 -1,-0.1 0, 0.0 91,-0.1 0.696 93.8 30.2 -65.6 -20.5 34.9 69.8 23.9 18 24 A A T 4 S+ 0 0 7 90,-0.1 321,-0.1 3,-0.1 -2,-0.1 0.817 125.4 39.6 -95.7 -44.7 37.2 68.6 26.6 19 25 A L T 4 S+ 0 0 63 2,-0.1 2,-0.3 319,-0.1 -4,-0.1 0.578 107.5 64.1 -95.0 -14.8 40.1 71.0 26.5 20 26 A D S < S- 0 0 17 -4,-2.2 -6,-0.1 -6,-0.1 31,-0.0 -0.713 84.1-122.6-102.1 160.5 38.2 74.2 25.9 21 27 A R - 0 0 17 -2,-0.3 -8,-2.9 1,-0.1 -7,-0.2 -0.805 19.9-110.5-107.5 149.6 35.8 75.5 28.5 22 28 A P E -A 12 0A 2 0, 0.0 -10,-0.3 0, 0.0 3,-0.1 -0.351 24.9-175.1 -71.9 156.7 32.0 76.3 28.2 23 29 A A E + 0 0 0 -12,-2.9 22,-1.9 1,-0.4 2,-0.3 0.708 64.8 4.5-116.5 -45.4 30.9 79.9 28.3 24 30 A Q E -AC 11 44A 12 -13,-2.3 -13,-2.5 20,-0.2 -1,-0.4 -0.994 52.9-158.7-148.5 143.4 27.1 79.8 28.2 25 31 A F E -AC 10 43A 0 18,-2.5 18,-2.3 -2,-0.3 2,-0.4 -0.987 13.5-176.5-120.5 137.1 24.3 77.2 28.2 26 32 A A E +AC 9 42A 2 -17,-2.3 -17,-2.2 -2,-0.4 2,-0.3 -0.993 10.9 157.6-132.8 142.6 20.8 77.9 26.9 27 33 A A E -AC 8 41A 0 14,-1.9 14,-2.8 -2,-0.4 2,-0.3 -0.988 17.9-172.1-156.4 157.1 17.8 75.6 26.9 28 34 A I E -A 7 0A 2 -21,-2.0 -21,-2.2 -2,-0.3 2,-0.4 -0.963 21.1-130.4-152.5 146.1 14.0 75.5 26.8 29 35 A R E -A 6 0A 34 -2,-0.3 8,-2.5 10,-0.3 9,-1.9 -0.762 23.4-177.5 -98.5 138.2 11.5 72.7 27.2 30 36 A T E -AD 5 36A 0 -25,-2.7 -25,-2.2 -2,-0.4 6,-0.2 -0.876 27.2-109.2-123.2 161.7 8.6 71.9 24.8 31 37 A D E > -A 4 0A 30 4,-2.4 3,-2.1 -2,-0.3 -27,-0.2 -0.170 53.2 -81.1 -73.6-177.6 5.8 69.4 24.8 32 38 A S T 3 S+ 0 0 59 -29,-0.5 -28,-0.1 1,-0.3 -1,-0.1 0.612 133.0 51.5 -65.1 -11.2 5.7 66.5 22.3 33 39 A E T 3 S- 0 0 105 2,-0.1 -1,-0.3 -28,-0.0 3,-0.1 0.269 121.4-103.5-109.1 10.3 4.4 68.9 19.6 34 40 A F S < S+ 0 0 3 -3,-2.1 2,-0.5 1,-0.3 -2,-0.1 0.587 70.4 147.8 74.7 16.5 7.1 71.6 20.1 35 41 A N - 0 0 90 1,-0.1 -4,-2.4 2,-0.0 -1,-0.3 -0.699 56.2-112.9 -74.8 126.8 4.9 74.0 22.0 36 42 A V B +D 30 0A 74 -2,-0.5 -6,-0.3 -6,-0.2 -1,-0.1 -0.433 47.3 161.6 -64.4 124.0 7.1 75.9 24.5 37 43 A I + 0 0 83 -8,-2.5 -7,-0.2 -2,-0.2 2,-0.2 0.521 53.4 60.1-118.7 -14.0 6.1 74.9 28.0 38 44 A G S S- 0 0 22 -9,-1.9 3,-0.0 1,-0.0 -10,-0.0 -0.538 83.0-101.9-108.1 177.4 9.1 76.0 30.0 39 45 A E - 0 0 146 -2,-0.2 -10,-0.3 1,-0.1 2,-0.1 -0.675 50.3 -88.5 -91.5 152.7 10.9 79.2 30.8 40 46 A P - 0 0 58 0, 0.0 2,-0.6 0, 0.0 -12,-0.2 -0.432 38.8-154.2 -60.6 135.5 14.2 80.0 29.0 41 47 A E E +C 27 0A 73 -14,-2.8 -14,-1.9 -2,-0.1 2,-0.4 -0.961 26.4 160.2-113.7 109.1 17.1 78.6 30.9 42 48 A V E +C 26 0A 52 -2,-0.6 2,-0.3 -16,-0.2 -16,-0.2 -0.992 5.5 148.7-135.3 124.4 20.3 80.7 30.2 43 49 A F E -C 25 0A 20 -18,-2.3 -18,-2.5 -2,-0.4 2,-0.2 -0.987 31.5-123.1-156.4 164.2 23.3 80.8 32.3 44 50 A Y E -Ce 24 72A 40 27,-0.5 29,-1.8 -2,-0.3 2,-0.5 -0.696 10.9-137.0-109.4 162.2 27.1 81.2 32.3 45 51 A C E - e 0 73A 2 -22,-1.9 29,-0.2 27,-0.3 27,-0.1 -0.967 19.2-133.3-119.1 120.6 30.1 79.3 33.5 46 52 A K - 0 0 78 27,-2.5 29,-0.3 -2,-0.5 2,-0.3 -0.554 25.6-132.5 -64.7 125.7 33.0 81.0 35.2 47 53 A P - 0 0 12 0, 0.0 4,-0.1 0, 0.0 -1,-0.0 -0.684 20.6-118.1 -81.6 139.9 36.3 79.8 33.6 48 54 A A > - 0 0 15 -2,-0.3 3,-0.9 1,-0.1 338,-0.1 -0.267 27.4-106.3 -70.2 165.0 39.0 78.8 36.1 49 55 A D T 3 S+ 0 0 69 1,-0.3 -1,-0.1 337,-0.1 337,-0.0 0.228 108.6 75.0 -84.9 17.9 42.3 80.6 36.1 50 56 A D T 3 S+ 0 0 3 357,-0.0 2,-0.4 355,-0.0 -1,-0.3 0.106 91.5 71.0-105.2 19.6 44.3 77.8 34.4 51 57 A Y < - 0 0 16 -3,-0.9 -31,-0.0 -4,-0.1 396,-0.0 -0.991 54.1-165.3-144.4 138.8 42.8 78.6 31.0 52 58 A L - 0 0 9 -2,-0.4 388,-0.0 395,-0.0 -3,-0.0 -0.986 33.3-120.2-118.3 135.2 42.7 81.2 28.2 53 59 A P - 0 0 1 0, 0.0 -39,-0.2 0, 0.0 -33,-0.0 -0.355 31.0 -99.3 -68.8 152.6 39.9 81.1 25.6 54 60 A Q >> - 0 0 72 -41,-2.7 4,-1.5 1,-0.2 3,-0.7 -0.577 29.7-139.3 -64.4 122.6 40.6 80.7 21.9 55 61 A P H 3> S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.901 100.7 59.6 -54.6 -39.5 40.4 84.2 20.5 56 62 A G H 3> S+ 0 0 33 1,-0.2 4,-1.2 2,-0.2 5,-0.1 0.857 102.8 51.1 -54.3 -41.5 38.5 82.9 17.4 57 63 A A H <> S+ 0 0 13 -3,-0.7 4,-2.7 -44,-0.3 5,-0.3 0.887 108.1 51.2 -66.2 -41.8 35.7 81.5 19.6 58 64 A V H X S+ 0 0 0 -4,-1.5 4,-2.9 -45,-0.2 5,-0.2 0.891 106.4 55.2 -65.2 -35.4 35.2 84.8 21.4 59 65 A L H < S+ 0 0 19 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.818 112.8 43.9 -64.1 -32.2 35.0 86.6 18.0 60 66 A I H < S+ 0 0 145 -4,-1.2 -2,-0.2 -3,-0.2 -1,-0.2 0.918 123.8 32.0 -75.0 -47.5 32.2 84.2 17.1 61 67 A T H < S- 0 0 32 -4,-2.7 -2,-0.2 -49,-0.2 -3,-0.2 0.763 87.0-140.1 -86.0 -31.1 30.2 84.3 20.4 62 68 A G < + 0 0 35 -4,-2.9 2,-0.7 -5,-0.3 -3,-0.1 0.556 61.6 128.9 76.7 8.5 30.9 87.9 21.6 63 69 A I - 0 0 10 -6,-0.2 -1,-0.2 -5,-0.2 -2,-0.1 -0.873 46.2-155.8-102.0 113.9 31.2 86.4 25.1 64 70 A T > - 0 0 23 -2,-0.7 4,-2.1 1,-0.1 5,-0.2 -0.459 27.2-117.2 -81.0 156.1 34.4 87.6 26.8 65 71 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.880 117.6 59.0 -57.6 -35.1 36.0 85.6 29.7 66 72 A Q H > S+ 0 0 46 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.920 106.1 46.9 -59.2 -41.9 35.3 88.7 31.8 67 73 A E H > S+ 0 0 53 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.939 113.2 46.7 -68.2 -44.7 31.6 88.4 31.1 68 74 A A H X S+ 0 0 0 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.901 114.0 50.0 -65.5 -38.5 31.4 84.6 31.8 69 75 A R H < S+ 0 0 75 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.928 115.9 40.8 -63.4 -44.8 33.4 85.1 35.0 70 76 A A H < S+ 0 0 88 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.821 126.7 33.1 -74.7 -33.4 31.2 88.0 36.3 71 77 A K H < S+ 0 0 125 -4,-2.6 -27,-0.5 -5,-0.2 -1,-0.2 0.539 108.0 81.0 -98.1 -10.6 27.9 86.4 35.3 72 78 A G E < -e 44 0A 15 -4,-1.7 2,-0.3 -5,-0.3 -27,-0.3 -0.307 64.7-134.6 -97.1 175.4 28.6 82.8 35.7 73 79 A E E -e 45 0A 69 -29,-1.8 -27,-2.5 1,-0.2 5,-0.1 -0.795 47.8 -77.2-113.5 169.3 28.8 80.2 38.5 74 80 A N >> - 0 0 37 -2,-0.3 4,-2.4 -29,-0.2 3,-0.5 -0.126 47.2-103.8 -64.9 164.9 31.6 77.8 38.9 75 81 A E H 3> S+ 0 0 18 -29,-0.3 4,-2.9 1,-0.3 5,-0.2 0.826 120.8 59.7 -64.8 -30.5 31.7 74.8 36.6 76 82 A A H 3> S+ 0 0 10 2,-0.2 4,-1.9 1,-0.2 -1,-0.3 0.928 110.8 40.0 -57.4 -45.3 30.4 72.6 39.5 77 83 A A H <> S+ 0 0 27 -3,-0.5 4,-1.9 2,-0.2 -2,-0.2 0.836 114.0 54.2 -74.8 -35.9 27.2 74.7 39.8 78 84 A F H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.937 109.9 48.1 -57.9 -49.7 26.9 75.0 36.0 79 85 A A H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.894 108.5 54.9 -59.4 -42.4 27.1 71.2 35.8 80 86 A A H X S+ 0 0 36 -4,-1.9 4,-2.2 1,-0.2 -1,-0.2 0.891 108.4 47.4 -57.8 -45.5 24.5 70.8 38.5 81 87 A R H X S+ 0 0 114 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.918 114.5 45.6 -64.4 -44.3 22.0 73.0 36.7 82 88 A I H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 3,-0.2 0.941 112.0 51.7 -66.8 -45.6 22.4 71.2 33.4 83 89 A H H X S+ 0 0 49 -4,-3.0 4,-1.5 1,-0.2 -1,-0.2 0.901 107.5 53.7 -56.9 -39.8 22.2 67.8 35.1 84 90 A S H < S+ 0 0 67 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.873 112.9 43.1 -64.3 -37.3 19.0 68.8 36.8 85 91 A L H >< S+ 0 0 20 -4,-1.6 3,-0.9 -3,-0.2 -2,-0.2 0.897 114.9 49.4 -71.5 -41.9 17.4 69.8 33.4 86 92 A F H 3< S+ 0 0 0 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.650 106.7 54.8 -75.1 -21.4 18.8 66.7 31.6 87 93 A T T 3< S+ 0 0 34 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.1 0.293 70.4 123.0-102.6 10.3 17.6 64.2 34.1 88 94 A V S X S- 0 0 53 -3,-0.9 3,-0.8 -4,-0.1 -3,-0.0 -0.556 75.9-100.0 -61.7 128.6 13.9 65.1 34.1 89 95 A P T 3 S+ 0 0 34 0, 0.0 36,-0.2 0, 0.0 35,-0.1 -0.233 99.9 17.6 -55.7 148.8 12.1 61.9 33.2 90 96 A K T 3 S+ 0 0 62 34,-2.8 -86,-2.5 1,-0.2 2,-0.5 0.769 87.8 149.9 59.7 34.5 10.8 61.3 29.6 91 97 A T E < -b 4 0A 0 -3,-0.8 36,-2.2 33,-0.2 2,-0.7 -0.852 39.8-155.0 -97.8 128.8 13.1 64.1 28.1 92 98 A C E -bf 5 127A 6 -88,-2.6 -86,-2.7 -2,-0.5 2,-0.6 -0.919 19.1-153.9 -94.2 109.5 14.4 63.9 24.6 93 99 A I E +bf 6 128A 0 34,-3.0 36,-1.6 -2,-0.7 2,-0.3 -0.792 29.0 157.4 -88.9 119.3 17.5 66.1 24.9 94 100 A L E +bf 7 129A 0 -88,-2.2 -86,-1.9 -2,-0.6 2,-0.2 -0.943 15.6 151.6-143.9 166.2 18.3 67.6 21.5 95 101 A G E - f 0 130A 0 34,-0.7 36,-2.7 -2,-0.3 2,-0.5 -0.735 52.8 -70.8-161.3-151.7 20.1 70.4 19.6 96 102 A Y S S- 0 0 23 -88,-0.4 6,-0.1 -2,-0.2 64,-0.1 -0.957 115.8 -7.2-130.5 108.8 21.7 71.2 16.3 97 103 A N S >>S+ 0 0 57 -2,-0.5 4,-1.8 4,-0.1 5,-0.6 0.612 93.4 134.0 74.5 21.1 25.1 69.4 16.0 98 104 A N T 4> + 0 0 0 3,-0.2 5,-3.0 1,-0.2 6,-0.5 0.841 58.3 63.9 -70.5 -29.8 24.8 68.2 19.6 99 105 A V T 45S+ 0 0 7 1,-0.2 -1,-0.2 3,-0.1 31,-0.0 0.932 116.1 28.4 -61.6 -40.9 25.8 64.6 18.8 100 106 A R T 45S+ 0 0 101 -3,-0.2 -1,-0.2 3,-0.1 -2,-0.2 0.705 140.9 10.8 -91.5 -23.4 29.3 65.6 17.7 101 107 A F T >X5S+ 0 0 42 -4,-1.8 4,-2.1 3,-0.1 3,-0.9 0.686 122.9 39.3-119.8 -77.4 29.7 68.7 19.8 102 108 A D H 3> S+ 0 0 27 -3,-0.9 4,-2.2 -6,-0.5 -1,-0.2 0.881 108.7 51.1 -72.6 -35.4 30.7 65.9 24.1 105 111 A V H X S+ 0 0 5 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.955 111.8 47.9 -61.2 -49.4 30.8 69.2 26.1 106 112 A T H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 5,-0.3 0.941 110.1 51.2 -57.2 -50.0 28.1 67.8 28.5 107 113 A R H X S+ 0 0 4 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.907 113.8 45.3 -53.3 -44.9 30.0 64.4 28.9 108 114 A N H X S+ 0 0 7 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.909 111.4 50.1 -71.2 -39.7 33.2 66.3 29.7 109 115 A I H X S+ 0 0 0 -4,-2.8 4,-1.3 2,-0.2 -2,-0.2 0.934 115.0 45.4 -60.9 -42.0 31.5 68.8 32.1 110 116 A F H <>S+ 0 0 0 -4,-2.9 5,-2.5 -5,-0.2 3,-0.4 0.956 112.7 51.9 -66.6 -46.0 29.9 65.8 33.9 111 117 A Y H ><5S+ 0 0 2 -4,-2.8 3,-1.1 -5,-0.3 -2,-0.2 0.931 111.7 44.9 -52.3 -50.5 33.2 63.9 33.9 112 118 A R H 3<5S+ 0 0 8 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.744 116.8 46.3 -69.3 -25.8 35.2 66.8 35.5 113 119 A N T 3<5S- 0 0 2 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.074 117.4-101.4-113.5 23.1 32.5 67.5 38.1 114 120 A F T < 5S+ 0 0 2 -3,-1.1 2,-0.3 1,-0.2 243,-0.2 0.668 77.4 128.5 69.2 26.8 31.8 64.0 39.4 115 121 A Y S S+ 0 0 54 2,-0.1 3,-1.6 -8,-0.1 4,-0.2 0.727 95.4 77.9-123.9 -36.9 26.4 58.9 30.2 119 125 A A G >> S+ 0 0 8 1,-0.3 4,-2.7 2,-0.2 3,-1.9 0.784 82.9 70.2 -60.2 -33.7 23.3 58.0 32.3 120 126 A W G 34 S+ 0 0 3 -4,-0.4 -1,-0.3 1,-0.3 7,-0.1 0.773 93.4 58.5 -53.8 -31.5 21.4 61.3 31.7 121 127 A S G <4 S+ 0 0 19 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.552 122.5 15.5 -81.1 -10.2 20.8 60.4 28.1 122 128 A W T X4 S+ 0 0 162 -3,-1.9 3,-0.7 -4,-0.2 4,-0.3 0.586 95.1 101.2-135.8 -26.8 18.9 57.1 28.6 123 129 A Q G >< S+ 0 0 76 -4,-2.7 3,-0.9 1,-0.2 -33,-0.2 -0.344 86.1 20.7 -68.4 152.3 17.7 56.8 32.2 124 130 A H G 3 S- 0 0 106 1,-0.2 -34,-2.8 -35,-0.1 -1,-0.2 0.831 137.3 -59.5 60.6 36.7 14.0 57.5 33.1 125 131 A D G < S+ 0 0 120 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.691 97.0 153.2 67.3 23.7 13.0 56.9 29.5 126 132 A N < + 0 0 12 -3,-0.9 2,-0.3 -4,-0.3 -34,-0.2 -0.309 16.9 172.7 -79.5 163.5 15.2 59.7 28.3 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29.6 69.8 50.9 361 388 A P G >4 S+ 0 0 51 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.804 112.7 57.1 -47.4 -34.2 32.7 71.6 49.3 362 389 A R G 34 S+ 0 0 166 1,-0.2 4,-0.1 2,-0.1 -2,-0.1 0.622 106.5 50.7 -71.2 -16.0 33.8 72.7 52.8 363 390 A N G X4 S+ 0 0 69 -3,-3.7 3,-0.7 1,-0.1 4,-0.4 0.463 83.9 89.3-100.7 -5.2 33.9 69.0 53.9 364 391 A L G X< S+ 0 0 11 -3,-0.9 3,-1.4 -4,-0.7 -2,-0.1 0.865 78.5 61.4 -61.0 -40.0 36.0 67.6 51.0 365 392 A P G 3 S+ 0 0 71 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.811 110.9 41.5 -59.1 -27.9 39.4 68.2 52.7 366 393 A A G < S+ 0 0 84 -3,-0.7 -2,-0.2 -4,-0.1 2,-0.1 0.400 84.2 126.3 -98.6 2.2 38.3 65.8 55.5 367 394 A L < - 0 0 49 -3,-1.4 -3,-0.0 -4,-0.4 -11,-0.0 -0.417 43.1-162.8 -67.7 133.9 36.6 63.2 53.2 368 395 A D + 0 0 143 -2,-0.1 2,-0.1 2,-0.0 -1,-0.1 -0.197 37.2 128.2-117.6 40.3 38.1 59.7 53.9 369 396 A I - 0 0 49 -17,-0.1 2,-0.4 1,-0.0 -17,-0.0 -0.439 50.1-119.6 -99.0 171.1 37.1 57.6 50.9 370 397 A T - 0 0 115 -2,-0.1 2,-0.4 -22,-0.1 -18,-0.1 -0.904 20.5-174.2-117.1 134.4 39.1 55.3 48.5 371 398 A F - 0 0 51 -2,-0.4 -22,-0.0 1,-0.1 6,-0.0 -0.943 10.2-175.8-120.2 146.1 39.5 55.5 44.7 372 399 A V + 0 0 115 -2,-0.4 -1,-0.1 -26,-0.0 -27,-0.0 0.793 59.8 91.0-103.2 -46.8 41.2 52.9 42.5 373 400 A D S > S- 0 0 40 1,-0.2 3,-1.3 2,-0.1 4,-0.5 -0.253 73.7-138.1 -56.6 130.7 41.1 54.6 39.1 374 401 A K T 3> S+ 0 0 183 1,-0.3 4,-0.6 2,-0.2 3,-0.2 0.702 97.7 63.4 -68.7 -20.5 44.2 56.7 38.6 375 402 A R H 3> S+ 0 0 9 1,-0.2 4,-2.5 2,-0.1 -1,-0.3 0.805 87.9 71.9 -70.6 -29.3 42.3 59.5 37.0 376 403 A I H <> S+ 0 0 0 -3,-1.3 4,-3.1 1,-0.2 5,-0.2 0.879 89.9 53.9 -64.1 -44.0 40.3 60.3 40.2 377 404 A E H > S+ 0 0 105 -4,-0.5 4,-2.3 1,-0.2 -1,-0.2 0.897 116.0 42.1 -54.1 -43.4 43.0 61.9 42.4 378 405 A K H X S+ 0 0 81 -4,-0.6 4,-2.7 -3,-0.3 5,-0.2 0.899 113.0 52.1 -73.6 -42.7 43.8 64.4 39.7 379 406 A L H X S+ 0 0 1 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.912 112.5 46.7 -56.0 -44.0 40.1 64.9 38.8 380 407 A L H X S+ 0 0 35 -4,-3.1 4,-2.6 2,-0.2 5,-0.2 0.915 111.5 49.6 -70.1 -44.2 39.4 65.7 42.5 381 408 A F H X S+ 0 0 10 -4,-2.3 4,-2.8 -5,-0.2 5,-0.2 0.954 114.9 44.3 -56.7 -50.3 42.4 68.0 42.9 382 409 A N H X S+ 0 0 14 -4,-2.7 4,-2.8 1,-0.2 5,-0.4 0.903 112.0 53.9 -60.3 -41.0 41.4 70.0 39.8 383 410 A Y H X S+ 0 0 19 -4,-2.4 4,-2.2 -5,-0.2 5,-0.5 0.943 114.1 40.2 -61.7 -46.7 37.8 70.0 40.8 384 411 A R H X S+ 0 0 15 -4,-2.6 4,-2.3 3,-0.2 7,-0.3 0.925 117.8 46.9 -68.6 -44.9 38.6 71.5 44.2 385 412 A A H < S+ 0 0 3 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.901 118.5 40.7 -67.6 -41.2 41.2 74.0 43.0 386 413 A R H < S+ 0 0 34 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.914 129.7 26.1 -69.7 -44.9 39.1 75.2 40.1 387 414 A N H < S+ 0 0 15 -4,-2.2 -3,-0.2 -5,-0.4 -2,-0.2 0.800 134.1 25.6 -90.4 -35.0 35.7 75.4 41.9 388 415 A F >< + 0 0 33 -4,-2.3 3,-2.3 -5,-0.5 4,-0.2 -0.427 62.5 156.3-134.0 55.5 36.6 75.9 45.5 389 416 A P G > S+ 0 0 75 0, 0.0 3,-1.3 0, 0.0 -1,-0.1 0.737 70.2 67.1 -66.7 -21.5 40.1 77.5 45.7 390 417 A G G 3 S+ 0 0 80 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.574 95.0 59.3 -68.7 -10.1 39.3 79.0 49.3 391 418 A T G < S+ 0 0 42 -3,-2.3 2,-0.3 -7,-0.3 -1,-0.2 0.421 83.0 108.3 -96.8 -2.1 39.4 75.4 50.6 392 419 A L < - 0 0 15 -3,-1.3 2,-0.1 -4,-0.2 0, 0.0 -0.591 60.9-141.3 -79.5 137.4 42.9 74.7 49.4 393 420 A D > - 0 0 90 -2,-0.3 4,-2.6 1,-0.0 5,-0.2 -0.296 36.9 -89.0 -86.2 177.7 45.7 74.4 52.0 394 421 A Y H > S+ 0 0 165 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.908 127.2 47.6 -57.7 -48.9 49.2 75.8 51.4 395 422 A A H > S+ 0 0 68 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.894 113.1 50.6 -57.7 -42.8 50.7 72.7 49.7 396 423 A E H > S+ 0 0 45 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.900 107.8 51.9 -63.7 -41.8 47.6 72.5 47.5 397 424 A Q H X S+ 0 0 89 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.902 110.3 49.5 -58.8 -42.2 47.9 76.2 46.5 398 425 A Q H X S+ 0 0 75 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.881 109.2 52.1 -65.4 -38.2 51.6 75.5 45.5 399 426 A R H X S+ 0 0 99 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.921 111.2 47.4 -60.6 -44.8 50.4 72.5 43.5 400 427 A W H X S+ 0 0 15 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.899 108.5 54.1 -67.2 -39.8 47.9 74.7 41.7 401 428 A L H X S+ 0 0 65 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.920 110.0 47.7 -60.3 -40.4 50.5 77.4 41.0 402 429 A E H X S+ 0 0 90 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.890 108.7 55.0 -64.9 -41.9 52.8 74.7 39.4 403 430 A H H X S+ 0 0 40 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.926 109.0 47.1 -53.2 -49.1 49.8 73.5 37.4 404 431 A R H X S+ 0 0 43 -4,-2.4 4,-2.8 1,-0.2 -1,-0.2 0.866 109.8 53.1 -66.8 -37.9 49.2 77.0 36.0 405 432 A R H < S+ 0 0 161 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.850 107.7 52.3 -61.9 -34.8 52.9 77.4 35.2 406 433 A Q H < S+ 0 0 133 -4,-1.9 3,-0.3 1,-0.2 -1,-0.2 0.746 113.5 43.0 -78.0 -25.0 52.8 74.1 33.3 407 434 A V H < S+ 0 0 51 -4,-1.4 2,-2.0 1,-0.2 -2,-0.2 0.900 109.2 57.5 -76.9 -49.8 49.8 75.3 31.2 408 435 A F S < S+ 0 0 20 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.1 -0.442 79.6 169.8 -86.2 64.7 51.2 78.8 30.6 409 436 A T > - 0 0 54 -2,-2.0 4,-2.5 -3,-0.3 5,-0.3 -0.316 49.5-106.4 -70.6 157.5 54.5 77.7 28.9 410 437 A P H > S+ 0 0 117 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.888 122.1 50.7 -49.2 -44.7 56.7 80.3 27.2 411 438 A E H > S+ 0 0 162 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.886 110.8 49.2 -63.6 -39.9 55.6 79.0 23.8 412 439 A F H > S+ 0 0 75 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.943 112.1 45.5 -66.2 -49.0 52.0 79.2 24.7 413 440 A L H X S+ 0 0 39 -4,-2.5 4,-2.3 2,-0.2 5,-0.2 0.900 113.8 48.8 -64.9 -43.1 52.0 82.8 26.0 414 441 A Q H X S+ 0 0 107 -4,-2.1 4,-2.7 -5,-0.3 -1,-0.2 0.927 112.4 48.9 -59.6 -44.8 54.1 84.1 23.1 415 442 A G H X S+ 0 0 35 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.852 109.9 52.1 -66.2 -33.2 51.8 82.4 20.6 416 443 A Y H X S+ 0 0 13 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.953 111.4 45.5 -69.4 -46.3 48.7 83.9 22.4 417 444 A A H X S+ 0 0 21 -4,-2.3 4,-2.4 1,-0.2 5,-0.2 0.924 113.2 51.7 -58.9 -45.5 50.1 87.4 22.3 418 445 A D H X S+ 0 0 82 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.885 109.2 50.0 -59.6 -42.1 51.1 86.9 18.6 419 446 A E H X S+ 0 0 83 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.910 110.7 48.5 -65.2 -45.1 47.6 85.7 17.7 420 447 A L H X S+ 0 0 5 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.937 113.2 46.8 -61.1 -44.7 45.8 88.6 19.4 421 448 A Q H X S+ 0 0 90 -4,-2.4 4,-1.2 1,-0.2 -2,-0.2 0.911 113.4 49.6 -66.5 -38.5 48.1 91.1 17.6 422 449 A M H X S+ 0 0 102 -4,-2.4 4,-2.5 -5,-0.2 3,-0.3 0.925 112.6 47.1 -64.0 -42.1 47.6 89.4 14.3 423 450 A L H X S+ 0 0 16 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.839 106.1 56.8 -72.8 -33.9 43.9 89.4 14.7 424 451 A V H < S+ 0 0 40 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.800 112.8 42.8 -69.1 -26.2 43.6 93.0 15.7 425 452 A Q H >< S+ 0 0 152 -4,-1.2 3,-1.5 -3,-0.3 -2,-0.2 0.914 114.5 50.0 -78.7 -48.0 45.4 94.0 12.5 426 453 A Q H 3< S+ 0 0 117 -4,-2.5 3,-0.3 1,-0.3 -2,-0.2 0.882 121.5 33.8 -58.7 -40.0 43.3 91.5 10.4 427 454 A Y T >< S+ 0 0 79 -4,-2.8 3,-2.6 1,-0.2 7,-0.3 0.080 78.7 129.2-105.1 25.3 40.0 92.7 11.8 428 455 A A T < S+ 0 0 44 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.771 72.8 51.4 -54.0 -31.4 41.1 96.4 12.2 429 456 A D T 3 S+ 0 0 151 -3,-0.3 2,-0.8 -4,-0.2 -1,-0.3 0.502 92.4 81.0 -86.4 -4.4 38.0 97.6 10.3 430 457 A D <> - 0 0 60 -3,-2.6 4,-2.4 1,-0.2 5,-0.2 -0.847 61.3-171.2-105.7 100.4 35.6 95.7 12.5 431 458 A K H > S+ 0 0 142 -2,-0.8 4,-2.2 1,-0.2 -1,-0.2 0.862 82.1 53.5 -68.4 -34.4 35.2 97.8 15.6 432 459 A E H > S+ 0 0 162 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.924 111.8 46.1 -61.2 -45.2 33.2 95.2 17.6 433 460 A K H > S+ 0 0 54 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.904 109.4 54.1 -66.8 -39.1 35.9 92.5 17.0 434 461 A V H X S+ 0 0 23 -4,-2.4 4,-2.3 -7,-0.3 -1,-0.2 0.935 108.4 50.7 -62.1 -40.9 38.7 95.0 17.9 435 462 A A H X S+ 0 0 64 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.898 109.7 49.2 -62.6 -41.7 37.0 95.7 21.2 436 463 A L H X S+ 0 0 28 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.909 110.3 51.7 -62.2 -42.3 36.6 91.9 22.0 437 464 A L H X S+ 0 0 5 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.882 107.5 51.5 -63.9 -40.5 40.3 91.4 21.2 438 465 A K H X S+ 0 0 110 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.919 109.9 50.6 -61.2 -40.6 41.3 94.2 23.5 439 466 A A H X S+ 0 0 16 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.909 108.9 51.5 -61.2 -42.8 39.2 92.5 26.2 440 467 A L H X S+ 0 0 1 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.884 109.9 49.4 -63.1 -38.7 41.0 89.2 25.5 441 468 A W H X S+ 0 0 92 -4,-2.1 4,-2.8 2,-0.2 -1,-0.2 0.926 110.7 49.8 -64.1 -46.7 44.4 90.9 25.9 442 469 A Q H X S+ 0 0 120 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.896 112.0 48.2 -59.3 -42.7 43.4 92.5 29.2 443 470 A Y H X S+ 0 0 3 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.920 111.5 49.1 -63.9 -45.4 42.2 89.2 30.5 444 471 A A H X>S+ 0 0 3 -4,-2.3 5,-3.9 1,-0.2 4,-3.2 0.925 108.0 55.3 -63.6 -39.4 45.3 87.4 29.4 445 472 A D H <5S+ 0 0 82 -4,-2.8 -1,-0.2 3,-0.2 -2,-0.2 0.890 112.3 43.8 -55.0 -42.3 47.4 90.2 31.1 446 473 A E H <5S+ 0 0 119 -4,-1.7 -2,-0.2 -5,-0.2 -1,-0.2 0.931 124.1 33.3 -68.4 -46.3 45.5 89.5 34.4 447 474 A I H <5S- 0 0 16 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.906 143.2 -15.8 -80.0 -44.0 45.7 85.7 34.2 448 475 A V T <5 0 0 21 -4,-3.2 -3,-0.2 -5,-0.2 -4,-0.1 0.566 360.0 360.0-141.1 -27.9 49.0 84.9 32.5 449 476 A E < 0 0 173 -5,-3.9 -1,-0.1 -6,-0.2 -3,-0.1 -0.710 360.0 360.0 83.0 360.0 50.5 88.0 30.7