==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-OCT-06 2J7V . COMPND 2 MOLECULE: TLL2115 PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNECHOCOCCUS ELONGATUS; . AUTHOR C.EVRARD,J.P.DECLERCQ . 1074 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44357.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 748 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 1.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 168 15.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 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 . 45 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 342 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 0 0 0 12 4 7 5 0 0 0 0 0 0 3 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 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 0 PARALLEL BRIDGES PER LADDER . 4 4 4 4 0 0 2 6 4 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 . 4 4 0 0 2 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 10 A T 0 0 179 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 102.4 -17.7 50.3 11.1 2 11 A L - 0 0 69 1,-0.1 33,-0.1 35,-0.0 32,-0.1 -0.350 360.0-123.4 -80.1 147.4 -20.1 48.1 9.1 3 12 A P - 0 0 35 0, 0.0 34,-0.1 0, 0.0 -1,-0.1 -0.406 39.4 -95.7 -77.8 160.8 -23.9 48.4 8.7 4 13 A P - 0 0 109 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.434 47.9 -87.9 -73.9 153.0 -26.1 45.4 9.7 5 14 A E - 0 0 88 -2,-0.1 33,-0.2 1,-0.1 32,-0.1 -0.370 40.9-173.2 -54.9 133.6 -27.3 42.9 7.1 6 15 A R E -a 38 0A 105 31,-2.7 33,-1.7 -3,-0.1 -1,-0.1 -0.821 22.5-134.6-131.7 93.6 -30.5 44.0 5.5 7 16 A P E -a 39 0A 64 0, 0.0 2,-1.8 0, 0.0 33,-0.2 -0.221 6.4-136.6 -46.7 123.0 -31.8 41.1 3.2 8 17 A L > - 0 0 25 31,-3.2 4,-2.9 1,-0.2 5,-0.2 -0.648 32.1-175.3 -76.2 79.6 -32.9 42.3 -0.2 9 18 A T H > S+ 0 0 91 -2,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.843 71.6 46.4 -59.5 -41.1 -35.9 40.0 0.3 10 19 A N H > S+ 0 0 122 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 115.7 44.3 -67.7 -45.9 -37.4 40.5 -3.2 11 20 A L H > S+ 0 0 19 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.885 111.6 55.2 -64.9 -39.7 -34.2 40.1 -5.2 12 21 A Q H X S+ 0 0 44 -4,-2.9 4,-2.9 1,-0.2 -2,-0.2 0.930 108.6 48.4 -56.0 -47.5 -33.4 37.1 -2.9 13 22 A Q H X S+ 0 0 110 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.898 111.1 49.8 -58.7 -44.3 -36.7 35.5 -4.0 14 23 A Q H X S+ 0 0 101 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.904 113.7 45.7 -60.7 -45.1 -36.0 36.2 -7.7 15 24 A I H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.913 111.9 51.5 -64.9 -44.9 -32.6 34.6 -7.4 16 25 A Q H X S+ 0 0 89 -4,-2.9 4,-1.2 -5,-0.2 -2,-0.2 0.958 111.6 48.3 -54.1 -50.6 -34.0 31.7 -5.4 17 26 A Q H >X S+ 0 0 100 -4,-2.8 4,-0.8 1,-0.2 3,-0.5 0.924 113.0 47.8 -57.0 -48.0 -36.6 31.2 -8.2 18 27 A L H >< S+ 0 0 12 -4,-2.4 3,-0.6 1,-0.2 -1,-0.2 0.901 111.4 48.0 -59.3 -46.8 -34.0 31.4 -10.9 19 28 A V H 3< S+ 0 0 8 -4,-2.8 -1,-0.2 1,-0.2 8,-0.2 0.639 112.9 48.8 -76.6 -13.5 -31.5 28.9 -9.3 20 29 A S H << S+ 0 0 75 -4,-1.2 -1,-0.2 -3,-0.5 -2,-0.2 0.536 95.1 70.0-104.5 -8.4 -34.1 26.3 -8.6 21 30 A R S << S+ 0 0 179 -4,-0.8 -1,-0.1 -3,-0.6 -2,-0.1 0.408 83.3 81.8 -92.4 3.7 -35.8 26.2 -12.0 22 31 A Q S > S- 0 0 41 -4,-0.2 3,-1.1 -3,-0.2 2,-0.0 -0.923 84.9-120.9-107.3 131.4 -32.9 24.5 -13.7 23 32 A P T 3 S+ 0 0 88 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.358 86.0 8.0 -75.2 146.2 -32.6 20.8 -13.3 24 33 A N T 3 S+ 0 0 125 1,-0.2 2,-0.4 216,-0.1 0, 0.0 0.573 97.0 114.5 66.4 15.8 -29.6 19.1 -11.7 25 34 A L < - 0 0 14 -3,-1.1 2,-0.4 215,-0.2 215,-0.2 -0.951 43.1-171.5-111.8 133.7 -27.9 22.5 -10.6 26 35 A T E -B 239 0A 66 213,-2.0 213,-3.4 -2,-0.4 2,-0.3 -0.981 13.4-172.6-124.0 115.6 -27.6 23.2 -6.9 27 36 A A E -B 238 0A 12 -2,-0.4 2,-0.3 211,-0.2 211,-0.2 -0.774 15.9-176.0-112.0 152.7 -26.4 26.7 -6.1 28 37 A G E +B 237 0A 0 209,-2.1 209,-2.6 -2,-0.3 2,-0.3 -0.978 14.7 168.5-138.3 141.7 -25.4 28.6 -3.0 29 38 A L E -dC 43 42A 0 13,-1.7 13,-1.9 -2,-0.3 15,-0.6 -0.992 18.3-170.0-153.4 147.8 -24.5 32.2 -2.9 30 39 A Y E +BC 235 41A 7 205,-2.4 205,-1.5 -2,-0.3 2,-0.3 -0.987 11.0 176.1-137.7 127.8 -23.9 35.0 -0.4 31 40 A F E -BC 234 40A 0 9,-2.6 9,-2.1 -2,-0.4 2,-0.3 -0.979 3.1-177.1-127.7 146.8 -23.6 38.7 -1.3 32 41 A F E -BC 233 39A 7 201,-2.1 201,-2.3 -2,-0.3 2,-0.6 -0.940 18.2-146.7-148.9 122.7 -23.1 41.7 1.1 33 42 A N E > -B 232 0A 0 5,-3.0 4,-1.9 -2,-0.3 199,-0.3 -0.806 9.1-153.4 -91.6 120.3 -23.0 45.4 0.3 34 43 A L T 4 S+ 0 0 16 197,-2.0 -1,-0.1 -2,-0.6 198,-0.1 0.670 90.2 44.0 -70.1 -18.6 -20.6 47.1 2.8 35 44 A D T 4 S+ 0 0 99 196,-0.6 -1,-0.2 -33,-0.1 197,-0.1 0.895 125.8 24.1 -91.4 -52.2 -22.4 50.5 2.4 36 45 A S T 4 S- 0 0 40 2,-0.1 -2,-0.2 -33,-0.1 3,-0.1 0.637 93.0-129.6 -88.6 -16.0 -26.1 49.7 2.5 37 46 A G < + 0 0 0 -4,-1.9 -31,-2.7 1,-0.3 -3,-0.1 0.420 52.2 159.9 71.3 1.6 -25.8 46.4 4.4 38 47 A A E -a 6 0A 0 -33,-0.2 -5,-3.0 -6,-0.1 2,-0.3 -0.307 18.8-170.7 -59.5 132.9 -28.0 45.0 1.7 39 48 A S E -aC 7 32A 3 -33,-1.7 -31,-3.2 -7,-0.2 2,-0.4 -0.946 25.1-165.4-132.8 157.3 -27.6 41.2 1.6 40 49 A L E + C 0 31A 0 -9,-2.1 -9,-2.6 -2,-0.3 2,-0.3 -0.998 11.2 173.2-135.6 127.3 -28.5 38.2 -0.4 41 50 A N E + C 0 30A 39 -2,-0.4 2,-0.6 -11,-0.2 -11,-0.2 -0.829 7.2 162.2-139.6 99.1 -28.2 34.6 0.9 42 51 A V E S- C 0 29A 6 -13,-1.9 -13,-1.7 -2,-0.3 -2,-0.0 -0.903 88.4 -30.2-118.9 96.5 -29.6 31.8 -1.2 43 52 A G B > S+d 29 0A 17 -2,-0.6 3,-1.2 -15,-0.3 -13,-0.1 0.687 95.1 142.6 67.0 20.9 -28.0 28.6 0.1 44 53 A G T 3 + 0 0 0 -15,-0.6 117,-2.8 1,-0.3 118,-0.3 0.705 65.4 53.0 -64.8 -24.0 -25.0 30.6 1.1 45 54 A D T 3 S+ 0 0 78 115,-0.2 -1,-0.3 -16,-0.1 2,-0.1 0.544 85.0 109.2 -89.7 -8.5 -24.5 28.6 4.3 46 55 A Q S < S- 0 0 108 -3,-1.2 2,-0.4 1,-0.1 115,-0.2 -0.354 73.2-114.4 -75.4 149.6 -24.5 25.2 2.6 47 56 A V + 0 0 70 112,-0.2 112,-0.2 113,-0.1 -1,-0.1 -0.682 39.0 176.4 -87.3 133.9 -21.2 23.2 2.3 48 57 A F E -G 158 0B 3 110,-3.0 110,-2.2 -2,-0.4 2,-0.1 -0.936 43.7 -87.5-131.1 153.0 -19.7 22.7 -1.2 49 58 A P E -G 157 0B 21 0, 0.0 108,-0.3 0, 0.0 106,-0.1 -0.468 42.0-144.7 -51.7 129.9 -16.7 21.1 -2.7 50 59 A A > - 0 0 0 106,-2.6 3,-1.7 94,-0.2 107,-0.2 0.807 23.8-178.4 -71.8 -36.8 -14.3 24.1 -2.6 51 60 A A G > S- 0 0 0 105,-0.5 3,-1.4 1,-0.3 -1,-0.1 -0.299 71.7 -26.9 58.5-147.8 -12.4 23.4 -5.9 52 61 A S G > S+ 0 0 14 1,-0.3 3,-1.8 2,-0.2 4,-0.3 0.512 122.3 88.5 -76.9 -0.8 -9.7 26.0 -6.3 53 62 A T G X S+ 0 0 1 -3,-1.7 3,-1.6 1,-0.3 -1,-0.3 0.803 76.5 71.2 -62.7 -25.4 -11.7 28.6 -4.3 54 63 A I G <> S+ 0 0 0 -3,-1.4 4,-1.6 1,-0.3 -1,-0.3 0.722 80.0 73.8 -60.2 -23.1 -9.8 27.1 -1.3 55 64 A K H <> S+ 0 0 0 -3,-1.8 4,-1.8 2,-0.2 -1,-0.3 0.743 87.3 63.2 -66.8 -24.2 -6.6 28.7 -2.6 56 65 A F H <> S+ 0 0 1 -3,-1.6 4,-2.0 -4,-0.3 3,-0.4 0.984 104.6 43.1 -62.5 -64.1 -8.0 32.1 -1.4 57 66 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -2,-0.2 0.865 113.3 54.7 -47.0 -37.9 -8.0 31.1 2.4 58 67 A I H X S+ 0 0 0 -4,-1.6 4,-2.4 2,-0.2 -2,-0.2 0.890 105.7 51.8 -64.3 -41.2 -4.6 29.4 1.8 59 68 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 -3,-0.4 -1,-0.2 0.893 107.6 51.5 -61.7 -43.3 -3.2 32.7 0.4 60 69 A V H X S+ 0 0 0 -4,-2.0 4,-1.9 2,-0.2 -2,-0.2 0.927 110.6 49.5 -55.7 -45.1 -4.5 34.6 3.5 61 70 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 -5,-0.2 -2,-0.2 0.901 107.3 55.4 -66.9 -35.0 -2.7 32.0 5.6 62 71 A F H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 3,-0.2 0.970 110.4 44.0 -57.2 -55.2 0.5 32.5 3.6 63 72 A F H X S+ 0 0 2 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.803 108.1 58.5 -62.7 -30.3 0.5 36.2 4.3 64 73 A K H X S+ 0 0 36 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.923 107.3 47.6 -62.1 -42.0 -0.3 35.7 8.0 65 74 A A H <>S+ 0 0 0 -4,-1.9 5,-1.9 1,-0.2 6,-1.0 0.905 111.9 50.1 -69.3 -40.0 2.9 33.6 8.2 66 75 A V H ><5S+ 0 0 28 -4,-2.1 3,-1.3 4,-0.2 -2,-0.2 0.933 110.7 49.4 -58.2 -47.6 4.8 36.3 6.4 67 76 A D H 3<5S+ 0 0 49 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.863 112.4 49.1 -57.4 -39.7 3.3 39.0 8.8 68 77 A E T 3<5S- 0 0 56 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.409 113.5-118.2 -86.6 2.8 4.4 36.7 11.7 69 78 A G T < 5S+ 0 0 60 -3,-1.3 -3,-0.2 -4,-0.3 -4,-0.1 0.522 84.4 117.1 78.1 5.8 7.9 36.3 10.4 70 79 A R S > - 0 0 78 -2,-1.7 3,-1.8 16,-0.2 4,-0.9 -0.387 31.5-113.0 -64.6 147.3 9.5 18.2 -4.3 81 90 A P T 34 S+ 0 0 78 0, 0.0 3,-0.5 0, 0.0 -1,-0.1 0.829 116.4 58.1 -48.8 -35.5 8.2 15.2 -6.3 82 91 A D T 34 S+ 0 0 107 1,-0.2 -3,-0.0 3,-0.0 -2,-0.0 0.635 106.1 48.8 -74.5 -13.7 5.5 14.6 -3.7 83 92 A L T <4 S+ 0 0 13 -3,-1.8 36,-0.3 2,-0.0 -1,-0.2 0.610 83.5 108.9 -97.4 -15.9 4.1 18.1 -4.2 84 93 A I < + 0 0 53 -4,-0.9 32,-0.0 -3,-0.5 -5,-0.0 -0.366 46.7 177.1 -68.8 136.6 3.9 18.1 -8.0 85 94 A A - 0 0 6 3,-0.1 31,-0.4 -2,-0.1 7,-0.2 -0.972 22.4-125.1-142.7 151.5 0.3 17.9 -9.3 86 95 A P + 0 0 75 0, 0.0 29,-0.2 0, 0.0 30,-0.1 0.079 69.4 53.0 -82.5-165.3 -1.4 17.9 -12.7 87 96 A E S S+ 0 0 99 28,-0.1 -2,-0.1 27,-0.1 27,-0.0 -0.373 102.0 18.5 69.0-148.2 -4.2 20.2 -14.0 88 97 A A S S+ 0 0 28 25,-0.1 27,-2.4 26,-0.1 28,-0.4 -0.137 92.8 70.1 -60.5 144.5 -3.7 24.0 -13.8 89 98 A G - 0 0 0 25,-0.3 536,-0.2 536,-0.2 20,-0.0 -0.348 58.5-132.1 132.4 155.0 -0.2 25.4 -13.3 90 99 A T S > S+ 0 0 29 -2,-0.1 3,-1.4 2,-0.1 4,-0.3 0.636 92.0 76.2-104.5 -24.7 3.2 26.0 -14.9 91 100 A L G > S+ 0 0 4 1,-0.2 3,-2.3 2,-0.2 -2,-0.1 0.877 83.2 69.4 -57.1 -35.6 5.5 24.7 -12.1 92 101 A Q G 3 S+ 0 0 43 1,-0.3 -1,-0.2 -7,-0.2 -2,-0.1 0.733 92.7 59.0 -56.5 -24.2 4.7 21.0 -13.0 93 102 A Y G < S+ 0 0 31 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.583 92.5 87.9 -81.2 -9.2 6.6 21.4 -16.3 94 103 A Q S < S- 0 0 98 -3,-2.3 3,-0.1 -4,-0.3 -3,-0.0 -0.337 95.2 -79.4 -85.7 169.5 9.8 22.4 -14.4 95 104 A K > - 0 0 175 1,-0.1 3,-1.8 -2,-0.1 -16,-0.2 -0.503 54.6-104.2 -70.9 131.0 12.5 20.0 -13.1 96 105 A P T 3 S+ 0 0 74 0, 0.0 -16,-0.2 0, 0.0 -1,-0.1 -0.231 105.7 24.8 -53.2 148.8 11.6 18.3 -9.9 97 106 A N T 3 S+ 0 0 91 -18,-3.8 -17,-0.2 1,-0.3 2,-0.1 0.425 87.6 136.6 65.5 8.7 13.4 19.8 -6.8 98 107 A S < - 0 0 29 -3,-1.8 -19,-2.8 -19,-0.4 2,-0.3 -0.342 49.2-125.6 -70.4 163.3 13.9 23.1 -8.6 99 108 A Q E -I 78 0C 95 -21,-0.2 2,-0.3 -3,-0.1 -21,-0.2 -0.862 24.3-173.1-126.8 152.8 13.3 26.0 -6.3 100 109 A Y E -I 77 0C 27 -23,-2.3 -23,-3.3 -2,-0.3 2,-0.1 -0.980 36.7 -95.2-146.3 147.8 11.1 29.2 -6.4 101 110 A A E > -I 76 0C 5 -2,-0.3 4,-2.0 -25,-0.2 3,-0.4 -0.423 38.2-122.0 -63.1 136.1 10.7 32.3 -4.2 102 111 A A H > S+ 0 0 0 -27,-2.5 4,-2.6 1,-0.2 5,-0.2 0.846 111.4 52.3 -51.1 -43.7 7.8 31.8 -1.8 103 112 A L H > S+ 0 0 16 -30,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.894 106.9 51.5 -63.6 -43.3 6.0 34.8 -3.1 104 113 A E H > S+ 0 0 88 -3,-0.4 4,-2.5 -31,-0.4 -1,-0.2 0.898 112.1 47.4 -57.1 -44.1 6.2 33.6 -6.7 105 114 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.933 112.3 48.1 -61.9 -48.1 4.7 30.3 -5.6 106 115 A A H X S+ 0 0 0 -4,-2.6 4,-0.9 2,-0.2 -2,-0.2 0.887 112.5 51.6 -60.8 -39.6 1.9 31.9 -3.6 107 116 A E H >X S+ 0 0 31 -4,-2.5 4,-2.8 -5,-0.2 3,-1.1 0.960 109.2 48.0 -60.3 -54.5 1.2 34.2 -6.6 108 117 A L H 3X S+ 0 0 24 -4,-2.5 6,-2.3 1,-0.3 4,-1.3 0.828 101.9 64.3 -57.3 -39.8 0.9 31.3 -9.1 109 118 A M H 3< S+ 0 0 0 -4,-2.0 -1,-0.3 4,-0.3 -2,-0.2 0.854 118.6 25.2 -49.0 -37.5 -1.4 29.4 -6.7 110 119 A I H << S+ 0 0 1 -3,-1.1 -2,-0.2 -4,-0.9 101,-0.2 0.895 120.2 50.4 -96.5 -50.3 -4.0 32.2 -7.2 111 120 A T H < S+ 0 0 16 -4,-2.8 81,-2.1 1,-0.2 82,-0.3 0.898 134.3 11.7 -61.9 -44.8 -3.3 33.9 -10.6 112 121 A I S < S- 0 0 14 -4,-1.3 -1,-0.2 -5,-0.3 3,-0.2 0.365 102.0-116.5-117.0 4.9 -3.2 30.7 -12.6 113 122 A S - 0 0 16 -5,-0.5 -4,-0.3 -6,-0.3 -3,-0.2 0.790 40.8-165.2 69.1 32.5 -4.6 28.3 -9.9 114 123 A D > - 0 0 0 -6,-2.3 4,-1.9 1,-0.2 -25,-0.3 -0.267 12.2-164.7 -61.5 117.3 -1.3 26.4 -9.9 115 124 A N H > S+ 0 0 5 -27,-2.4 4,-2.2 2,-0.2 34,-0.3 0.894 88.9 49.4 -73.4 -40.1 -1.9 23.1 -8.1 116 125 A T H > S+ 0 0 0 -31,-0.4 4,-2.1 -28,-0.4 -1,-0.2 0.945 112.2 51.0 -58.5 -48.5 1.8 22.2 -7.5 117 126 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.904 108.9 51.8 -55.7 -44.2 2.2 25.8 -6.1 118 127 A T H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.916 108.9 48.3 -60.6 -46.8 -0.7 25.2 -3.8 119 128 A N H X S+ 0 0 13 -4,-2.2 4,-2.2 -36,-0.3 -1,-0.2 0.845 110.2 53.6 -65.2 -34.9 0.6 22.0 -2.4 120 129 A M H X S+ 0 0 4 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.906 111.3 45.3 -60.8 -47.2 4.0 23.7 -1.9 121 130 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.936 112.6 50.0 -63.3 -45.5 2.3 26.5 0.1 122 131 A I H <>S+ 0 0 13 -4,-2.9 5,-2.9 1,-0.2 -2,-0.2 0.937 114.0 46.4 -59.1 -48.7 0.1 24.1 2.2 123 132 A D H ><5S+ 0 0 70 -4,-2.2 3,-1.5 1,-0.2 -1,-0.2 0.913 111.8 50.3 -57.3 -46.9 3.2 22.0 3.0 124 133 A R H 3<5S+ 0 0 79 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.840 108.1 54.1 -63.5 -30.4 5.3 25.1 3.8 125 134 A L T 3<5S- 0 0 4 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.370 130.9 -88.2 -90.0 7.1 2.6 26.4 6.2 126 135 A G T < 5S- 0 0 53 -3,-1.5 4,-0.4 -4,-0.2 -3,-0.2 0.415 70.6 -79.2 106.7 -1.6 2.4 23.1 8.2 127 136 A G >< - 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0 0 81 -2,-1.9 3,-2.3 16,-0.2 4,-0.6 -0.352 30.5-115.5 -65.9 145.3 5.3 48.0 27.7 346 90 B P G >4 S+ 0 0 79 0, 0.0 3,-0.9 0, 0.0 -1,-0.1 0.814 115.2 60.7 -50.3 -34.5 8.2 46.9 25.6 347 91 B D G 34 S+ 0 0 106 1,-0.2 -2,-0.0 3,-0.0 -3,-0.0 0.585 104.8 48.2 -73.1 -8.7 9.5 44.8 28.4 348 92 B L G <4 S+ 0 0 12 -3,-2.3 36,-0.3 2,-0.0 -1,-0.2 0.503 82.7 113.8-102.7 -11.4 6.3 42.7 28.4 349 93 B I << + 0 0 57 -3,-0.9 -5,-0.0 -4,-0.6 32,-0.0 -0.475 43.7 177.4 -72.7 133.9 6.2 42.0 24.7 350 94 B A - 0 0 5 -2,-0.2 31,-0.4 1,-0.1 7,-0.2 -0.953 21.2-126.5-139.3 150.2 6.7 38.4 23.8 351 95 B P + 0 0 75 0, 0.0 29,-0.2 0, 0.0 30,-0.1 0.084 68.1 51.1 -82.4-162.2 6.7 36.2 20.7 352 96 B E S S+ 0 0 107 -284,-0.1 -2,-0.1 28,-0.1 27,-0.0 -0.347 102.4 19.2 63.7-148.6 4.8 33.0 19.7 353 97 B A S S+ 0 0 41 25,-0.1 27,-2.4 26,-0.1 28,-0.4 -0.169 94.1 67.2 -55.6 143.1 1.0 33.0 20.2 354 98 B G - 0 0 12 25,-0.3 24,-0.1 26,-0.1 20,-0.0 -0.245 59.5-131.8 126.7 155.5 -0.8 36.2 20.5 355 99 B T S > S+ 0 0 74 -2,-0.1 3,-1.9 2,-0.1 4,-0.1 0.686 89.8 78.0-103.4 -25.0 -1.8 39.3 18.6 356 100 B L G > S+ 0 0 4 1,-0.3 3,-2.4 2,-0.2 7,-0.1 0.857 83.2 69.2 -58.6 -33.4 -0.9 42.2 21.0 357 101 B Q G 3 S+ 0 0 35 1,-0.3 -1,-0.3 -7,-0.2 -2,-0.1 0.712 94.9 55.4 -60.2 -22.2 2.8 41.8 20.0 358 102 B Y G < S+ 0 0 107 -3,-1.9 -1,-0.3 2,-0.1 2,-0.2 0.273 93.8 89.3 -95.1 10.4 2.0 43.2 16.6 359 103 B Q S < S- 0 0 108 -3,-2.4 3,-0.1 1,-0.1 -3,-0.0 -0.498 95.7 -74.4 -96.9 172.1 0.4 46.4 18.0 360 104 B K > - 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0 0 16 -5,-0.3 -4,-0.3 -6,-0.3 2,-0.2 0.821 41.1-165.9 63.9 34.2 -2.9 32.0 24.4 379 123 B D > - 0 0 0 -6,-2.1 4,-1.8 1,-0.2 -25,-0.3 -0.318 13.0-164.0 -66.7 120.1 -1.4 35.5 24.0 380 124 B N H > S+ 0 0 4 -27,-2.4 4,-2.3 -29,-0.2 34,-0.3 0.890 88.2 50.8 -77.3 -39.4 2.0 35.5 25.6 381 125 B T H > S+ 0 0 0 -31,-0.4 4,-2.4 -28,-0.4 -1,-0.2 0.942 111.2 50.4 -58.9 -46.8 2.3 39.3 25.8 382 126 B A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.890 108.7 52.7 -59.0 -40.9 -1.1 39.4 27.5 383 127 B T H X S+ 0 0 0 -4,-1.8 4,-2.7 2,-0.2 -1,-0.2 0.918 109.4 47.2 -61.0 -47.0 0.1 36.8 29.9 384 128 B N H X S+ 0 0 16 -4,-2.3 4,-2.7 -36,-0.3 -2,-0.2 0.876 110.6 54.0 -62.0 -40.2 3.2 38.8 30.8 385 129 B M H X S+ 0 0 4 -4,-2.4 4,-2.4 -37,-0.2 -2,-0.2 0.894 111.0 45.1 -57.5 -41.8 1.0 41.9 31.2 386 130 B I H X S+ 0 0 0 -4,-2.2 4,-2.5 2,-0.2 6,-0.2 0.945 113.2 49.0 -71.8 -46.3 -1.2 40.0 33.6 387 131 B I H <>S+ 0 0 14 -4,-2.7 5,-3.1 1,-0.2 4,-0.3 0.928 113.3 48.4 -56.1 -46.5 1.6 38.5 35.6 388 132 B D H ><5S+ 0 0 69 -4,-2.7 3,-1.6 1,-0.2 -1,-0.2 0.950 112.4 47.7 -60.2 -47.8 3.3 41.9 35.9 389 133 B R H 3<5S+ 0 0 80 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.857 107.0 57.3 -63.7 -33.0 -0.0 43.6 37.0 390 134 B L T 3<5S- 0 0 12 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.474 131.0 -90.9 -82.1 3.2 -0.7 40.8 39.6 391 135 B G T < 5S- 0 0 57 -3,-1.6 4,-0.4 -4,-0.3 -3,-0.2 0.503 71.6 -77.0 102.3 10.1 2.7 41.6 41.2 392 136 B G >< - 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