==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 20-DEC-10 3Q2M . COMPND 2 MOLECULE: SPECTINOMYCIN PHOSPHOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: LEGIONELLA PNEUMOPHILA 130B; . AUTHOR A.M.BERGHUIS,D.H.FONG,B.XIONG,J.HWANG . 329 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16823.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 232 70.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 1 0.3 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 . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 34.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 2 0 1 0 0 1 2 2 1 0 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 0 2 1 0 2 1 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 . 0 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 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 3 A K 0 0 239 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 15.1 -0.2 42.6 47.2 2 4 A Q - 0 0 71 1,-0.2 26,-0.0 34,-0.0 24,-0.0 -0.940 360.0-137.8-113.1 130.9 -2.8 40.3 45.8 3 5 A P S S+ 0 0 37 0, 0.0 -1,-0.2 0, 0.0 0, 0.0 0.888 78.3 19.5 -49.0-108.4 -5.9 41.7 44.0 4 6 A I S S- 0 0 6 1,-0.1 2,-0.2 4,-0.1 3,-0.1 0.058 80.8-140.7 -55.9 176.5 -9.1 39.9 44.9 5 7 A Q > - 0 0 118 1,-0.1 4,-2.3 20,-0.0 3,-0.4 -0.785 29.6 -66.5-134.9 179.5 -9.2 37.9 48.1 6 8 A A H >> S+ 0 0 53 -2,-0.2 3,-1.6 1,-0.2 4,-1.5 0.838 123.2 20.3 -29.9-106.1 -10.6 34.6 49.5 7 9 A Q H 3> S+ 0 0 146 1,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.608 119.7 69.1 -50.1 -12.4 -14.4 34.6 49.6 8 10 A Q H 3> S+ 0 0 101 -3,-0.4 4,-2.0 2,-0.2 -1,-0.3 0.899 100.1 41.7 -77.0 -42.7 -14.3 37.4 47.1 9 11 A L H X S+ 0 0 31 -4,-2.0 4,-2.4 2,-0.2 3,-0.7 0.980 111.2 46.6 -60.9 -56.5 -17.2 36.4 41.7 13 15 A L H 3X>S+ 0 0 2 -4,-3.5 4,-3.0 1,-0.3 6,-0.8 0.913 113.0 48.9 -50.9 -51.5 -16.8 32.9 40.2 14 16 A K H 3<5S+ 0 0 104 -4,-2.3 -1,-0.3 -5,-0.2 4,-0.2 0.746 113.0 49.3 -62.1 -27.5 -20.3 31.8 41.5 15 17 A V H <<5S+ 0 0 93 -4,-1.5 -2,-0.2 -3,-0.7 -1,-0.2 0.922 124.2 24.4 -78.5 -47.4 -21.9 34.9 40.1 16 18 A H H <5S+ 0 0 37 -4,-2.4 66,-3.0 -5,-0.2 67,-0.4 0.680 135.1 29.4 -94.8 -20.8 -20.5 34.9 36.6 17 19 A Y T <5S- 0 0 14 -4,-3.0 -3,-0.2 -5,-0.4 -2,-0.1 0.534 91.1-130.4-115.8 -10.0 -19.7 31.3 36.0 18 20 A G < + 0 0 39 -5,-0.8 2,-0.4 1,-0.3 -4,-0.2 0.804 61.3 140.2 64.4 27.5 -22.3 29.5 38.1 19 21 A I - 0 0 22 -6,-0.8 2,-1.0 -9,-0.1 -1,-0.3 -0.839 52.8-135.2-104.7 141.8 -19.5 27.5 39.6 20 22 A D - 0 0 102 -2,-0.4 23,-0.7 -3,-0.1 2,-0.4 -0.792 25.5-173.6 -99.3 94.5 -19.3 26.6 43.2 21 23 A I E +A 42 0A 10 -2,-1.0 21,-0.3 -11,-0.4 3,-0.1 -0.744 15.0 177.0 -89.8 133.4 -15.8 27.2 44.4 22 24 A H E S+ 0 0 111 19,-2.3 2,-0.4 -2,-0.4 20,-0.1 0.722 73.2 28.7-102.6 -31.7 -14.9 26.1 48.0 23 25 A T E +A 41 0A 57 18,-1.2 18,-3.7 -13,-0.0 -1,-0.3 -0.987 60.0 175.7-131.3 142.2 -11.2 26.9 47.9 24 26 A A E -A 40 0A 20 -2,-0.4 16,-0.3 16,-0.3 2,-0.1 -0.710 10.6-172.0-149.7 93.5 -9.4 29.6 45.9 25 27 A Q E -A 39 0A 117 14,-2.1 14,-2.3 -2,-0.2 2,-0.4 -0.467 20.3-125.5 -88.9 159.9 -5.6 30.1 46.4 26 28 A F E -A 38 0A 76 12,-0.2 2,-0.4 -2,-0.1 12,-0.3 -0.847 19.3-147.5-104.2 136.8 -3.4 32.8 45.0 27 29 A I E -A 37 0A 61 10,-2.9 2,-2.5 -2,-0.4 10,-0.7 -0.891 21.8-118.0-106.9 134.4 -0.3 31.9 43.1 28 30 A Q S S- 0 0 103 -2,-0.4 2,-0.5 8,-0.1 10,-0.1 -0.366 75.2 -53.5 -70.3 68.7 2.9 34.1 43.1 29 31 A G + 0 0 33 -2,-2.5 2,-0.7 8,-0.2 8,-0.3 -0.891 51.6 177.3 114.0-122.2 3.0 35.0 39.4 30 32 A G S S- 0 0 81 -2,-0.5 2,-0.3 6,-0.1 6,-0.1 -0.853 83.0 -1.2 111.9 -93.4 3.0 32.6 36.4 31 33 A A S S- 0 0 53 -2,-0.7 2,-0.4 4,-0.3 4,-0.2 -0.801 80.4-144.6-135.3 88.7 3.1 34.8 33.3 32 34 A D + 0 0 73 -2,-0.3 4,-0.1 1,-0.1 -2,-0.1 -0.419 48.7 133.3 -66.3 115.2 3.0 38.5 34.4 33 35 A T S S- 0 0 25 -2,-0.4 20,-0.3 2,-0.1 -1,-0.1 -0.136 102.8 -65.1-146.5 30.8 1.1 40.9 32.1 34 36 A N S S+ 0 0 41 1,-0.2 19,-0.8 18,-0.1 2,-0.5 0.685 109.5 130.3 81.8 25.0 -0.8 42.7 34.9 35 37 A A E - B 0 52A 12 17,-0.2 2,-0.3 -4,-0.2 -4,-0.3 -0.948 42.7-165.9-118.5 115.0 -2.4 39.2 35.4 36 38 A F E - B 0 51A 62 15,-1.7 15,-2.3 -2,-0.5 2,-0.4 -0.727 14.9-142.0 -96.4 146.9 -2.6 37.5 38.8 37 39 A A E -AB 27 50A 4 -10,-0.7 -10,-2.9 -2,-0.3 2,-0.3 -0.868 16.6-176.5-116.8 147.7 -3.4 33.8 39.0 38 40 A Y E -AB 26 49A 2 11,-2.4 11,-3.1 -2,-0.4 2,-0.8 -0.970 23.6-137.6-136.3 150.1 -5.5 31.8 41.4 39 41 A Q E -AB 25 48A 36 -14,-2.3 -14,-2.1 -2,-0.3 2,-0.4 -0.849 28.0-177.2-111.4 94.0 -6.3 28.1 41.8 40 42 A A E -AB 24 47A 0 7,-1.0 7,-3.2 -2,-0.8 2,-0.4 -0.760 8.6-157.2 -91.4 134.3 -10.0 27.9 42.6 41 43 A D E -AB 23 46A 23 -18,-3.7 -19,-2.3 -2,-0.4 -18,-1.2 -0.911 5.2-159.9-116.9 141.5 -11.4 24.5 43.3 42 44 A S E -A 21 0A 15 3,-3.3 -21,-0.2 -2,-0.4 -23,-0.0 -0.519 51.7 -79.4-103.5 178.8 -14.9 23.2 43.0 43 45 A E S S- 0 0 190 -23,-0.7 3,-0.1 -2,-0.2 -22,-0.1 0.753 126.1 -0.9 -52.2 -23.0 -16.3 20.2 44.7 44 46 A S S S+ 0 0 108 1,-0.2 2,-0.4 0, 0.0 -1,-0.2 0.575 122.9 62.5-140.2 -27.7 -14.7 18.1 41.9 45 47 A K - 0 0 116 54,-0.0 -3,-3.3 2,-0.0 2,-0.3 -0.889 61.3-145.8-113.5 140.3 -12.9 20.3 39.3 46 48 A S E -B 41 0A 40 -2,-0.4 54,-1.8 -5,-0.3 2,-0.3 -0.757 19.9-161.0 -96.7 146.7 -9.9 22.6 39.8 47 49 A Y E -BC 40 99A 22 -7,-3.2 -7,-1.0 -2,-0.3 2,-0.7 -0.935 17.8-134.2-129.5 153.6 -9.8 25.8 37.7 48 50 A F E -BC 39 98A 60 50,-4.5 50,-2.5 -2,-0.3 2,-0.4 -0.940 27.9-163.6-108.0 113.0 -7.0 28.2 36.8 49 51 A I E -BC 38 97A 1 -11,-3.1 -11,-2.4 -2,-0.7 2,-0.4 -0.822 5.9-169.3-102.0 138.6 -8.3 31.7 37.2 50 52 A K E -BC 37 96A 36 46,-1.3 46,-2.4 -2,-0.4 2,-0.5 -0.985 6.2-163.7-130.0 134.0 -6.6 34.7 35.7 51 53 A L E -BC 36 95A 0 -15,-2.3 -15,-1.7 -2,-0.4 2,-0.3 -0.970 12.1-165.7-118.2 119.7 -7.3 38.4 36.5 52 54 A K E +BC 35 94A 4 42,-2.3 42,-2.5 -2,-0.5 -17,-0.2 -0.793 18.3 153.1-108.9 150.2 -6.0 41.0 34.0 53 55 A Y >> + 0 0 64 -19,-0.8 4,-1.3 -20,-0.3 3,-1.2 0.152 60.8 9.6-130.4-112.0 -5.6 44.8 34.4 54 56 A G T 34 S+ 0 0 66 1,-0.3 2,-0.6 2,-0.2 3,-0.2 0.927 137.2 14.0 -43.7 -93.8 -3.2 47.2 32.7 55 57 A Y T 34 S+ 0 0 202 1,-0.2 -1,-0.3 3,-0.0 -20,-0.1 -0.057 119.9 80.5 -80.7 37.4 -1.3 45.5 29.9 56 58 A H T <4 + 0 0 0 -3,-1.2 -2,-0.2 -2,-0.6 -1,-0.2 0.847 62.0 79.5-104.1 -68.6 -3.9 42.7 30.2 57 59 A D < + 0 0 60 -4,-1.3 2,-0.2 -3,-0.2 -1,-0.1 -0.207 62.9 112.6 -50.5 124.6 -7.1 43.5 28.4 58 60 A E S S- 0 0 55 -3,-0.0 -1,-0.1 0, 0.0 2,-0.1 -0.640 70.3 -87.7-161.6-146.0 -6.7 42.9 24.7 59 61 A I + 0 0 118 171,-0.2 -2,-0.1 -2,-0.2 171,-0.0 -0.518 69.2 120.2-152.9 76.5 -8.0 40.4 22.0 60 62 A N >> + 0 0 10 2,-0.1 3,-3.1 1,-0.1 4,-1.1 0.551 62.9 80.3-110.0 -21.7 -5.9 37.3 21.6 61 63 A L H 3> S+ 0 0 10 1,-0.3 4,-1.5 2,-0.2 5,-0.2 0.685 77.1 77.2 -58.6 -15.0 -8.8 35.0 22.5 62 64 A S H 3> S+ 0 0 12 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.646 98.5 43.5 -69.4 -13.8 -9.6 35.7 18.8 63 65 A I H <> S+ 0 0 1 -3,-3.1 4,-3.8 166,-0.2 5,-0.3 0.854 107.3 53.0 -97.1 -49.7 -6.8 33.1 18.2 64 66 A I H X S+ 0 0 6 -4,-1.1 4,-2.4 2,-0.2 5,-0.2 0.794 113.2 48.4 -59.7 -23.4 -7.6 30.4 20.7 65 67 A R H X S+ 0 0 109 -4,-1.5 4,-3.6 -5,-0.2 -1,-0.2 0.946 113.0 46.6 -76.7 -48.1 -11.1 30.4 19.2 66 68 A L H X S+ 0 0 24 -4,-0.6 4,-1.5 -5,-0.2 -2,-0.2 0.842 117.8 44.5 -58.3 -34.8 -9.5 30.3 15.7 67 69 A L H X>S+ 0 0 0 -4,-3.8 5,-1.4 2,-0.2 4,-0.7 0.889 112.9 47.5 -79.2 -40.4 -7.2 27.5 17.0 68 70 A H H ><5S+ 0 0 92 -4,-2.4 3,-1.4 -5,-0.3 -2,-0.2 0.950 114.2 50.6 -63.9 -43.0 -9.9 25.5 18.8 69 71 A D H 3<5S+ 0 0 128 -4,-3.6 -1,-0.2 1,-0.3 -2,-0.2 0.857 105.2 55.1 -58.6 -40.4 -11.9 25.9 15.7 70 72 A S H 3<5S- 0 0 58 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.628 124.0-107.6 -69.9 -13.2 -9.1 24.7 13.6 71 73 A G T <<5 + 0 0 47 -3,-1.4 2,-0.7 -4,-0.7 -3,-0.2 0.909 63.7 151.0 88.6 47.3 -9.0 21.6 15.8 72 74 A I < + 0 0 2 -5,-1.4 3,-0.5 1,-0.1 -1,-0.2 -0.887 17.5 178.7-113.3 99.2 -5.9 21.9 18.0 73 75 A K + 0 0 78 -2,-0.7 2,-1.0 1,-0.2 4,-0.2 0.767 68.6 85.2 -69.6 -25.6 -6.5 20.1 21.3 74 76 A E S S+ 0 0 33 151,-0.1 152,-2.8 2,-0.1 2,-0.4 0.132 79.3 87.2 -66.0 25.9 -3.0 20.9 22.5 75 77 A I S S- 0 0 9 -2,-1.0 2,-0.9 -3,-0.5 152,-0.1 -0.985 82.8-121.8-130.4 138.9 -4.5 24.3 23.7 76 78 A I - 0 0 29 -2,-0.4 -2,-0.1 150,-0.3 -8,-0.1 -0.680 31.0-152.9 -81.3 105.8 -6.1 25.2 26.9 77 79 A F - 0 0 47 -2,-0.9 -12,-0.0 -4,-0.2 2,-0.0 -0.610 19.1-111.3 -82.9 138.3 -9.6 26.4 26.1 78 80 A P - 0 0 3 0, 0.0 2,-0.2 0, 0.0 20,-0.2 -0.288 26.8-108.9 -67.6 146.3 -11.3 28.9 28.5 79 81 A I - 0 0 43 18,-2.0 18,-0.4 7,-0.1 2,-0.1 -0.562 40.4-118.2 -71.5 135.1 -14.3 28.1 30.6 80 82 A H - 0 0 111 -2,-0.2 6,-0.3 16,-0.1 2,-0.2 -0.424 22.4-127.8 -74.8 154.0 -17.4 30.0 29.2 81 83 A T > - 0 0 5 4,-3.6 3,-2.1 6,-0.2 -64,-0.2 -0.600 29.8-102.1 -96.0 162.2 -19.2 32.5 31.4 82 84 A L T 3 S+ 0 0 120 -66,-3.0 -65,-0.1 1,-0.3 -1,-0.1 0.795 124.9 62.6 -55.4 -29.2 -22.9 32.3 32.0 83 85 A E T 3 S- 0 0 134 -67,-0.4 -1,-0.3 1,-0.1 3,-0.1 0.230 126.1-108.0 -80.3 19.1 -23.3 35.1 29.5 84 86 A A S < S+ 0 0 57 -3,-2.1 -2,-0.2 1,-0.2 2,-0.2 0.694 78.8 130.4 65.0 22.4 -21.9 32.5 27.2 85 87 A K - 0 0 94 -4,-0.2 -4,-3.6 2,-0.2 -1,-0.2 -0.521 66.6-127.5-103.9 170.6 -18.6 34.3 26.9 86 88 A L S S+ 0 0 18 -6,-0.3 2,-0.3 -2,-0.2 11,-0.1 0.346 91.4 22.3 -95.8 3.8 -14.9 33.3 27.3 87 89 A F - 0 0 53 9,-0.1 2,-0.4 -9,-0.1 9,-0.2 -0.925 68.2-127.7-155.4 177.3 -14.2 36.1 29.8 88 90 A Q E -D 95 0A 12 7,-1.8 7,-2.8 -2,-0.3 2,-0.4 -0.924 19.7-153.2-139.5 109.7 -15.8 38.4 32.3 89 91 A Q E -D 94 0A 84 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.698 13.6-175.9 -86.0 132.9 -15.0 42.1 32.1 90 92 A L E > -D 93 0A 22 3,-2.9 3,-1.3 -2,-0.4 -2,-0.0 -0.964 42.2-105.9-134.4 116.3 -15.3 44.0 35.3 91 93 A K T 3 S+ 0 0 110 -2,-0.4 3,-0.1 1,-0.3 -1,-0.0 0.472 120.6 28.7 0.0 -46.1 -14.9 47.9 35.5 92 94 A H T 3 S+ 0 0 115 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.852 128.8 3.9 -95.1 -49.8 -11.4 47.3 37.0 93 95 A F E < - D 0 90A 1 -3,-1.3 -3,-2.9 -37,-0.0 2,-0.4 -0.804 63.6-111.0-137.1 178.4 -10.2 44.0 35.7 94 96 A K E -CD 52 89A 8 -42,-2.5 -42,-2.3 -2,-0.2 2,-0.5 -0.905 22.0-146.7-115.5 137.8 -10.8 41.0 33.4 95 97 A I E +CD 51 88A 0 -7,-2.8 -7,-1.8 -2,-0.4 2,-0.3 -0.896 18.8 173.1-107.3 133.5 -11.6 37.4 34.5 96 98 A I E -C 50 0A 3 -46,-2.4 -46,-1.3 -2,-0.5 2,-0.3 -0.851 10.8-167.2-142.3 101.7 -10.4 34.5 32.4 97 99 A A E -C 49 0A 2 -18,-0.4 -18,-2.0 -2,-0.3 -48,-0.2 -0.638 6.3-179.2 -91.9 147.5 -10.9 31.0 33.9 98 100 A Y E -C 48 0A 29 -50,-2.5 -50,-4.5 -2,-0.3 2,-0.3 -0.963 40.5 -95.3-139.5 153.8 -9.3 27.8 32.6 99 101 A P E -C 47 0A 48 0, 0.0 -52,-0.3 0, 0.0 2,-0.1 -0.597 56.4-107.1 -71.7 131.2 -9.6 24.2 33.6 100 102 A F - 0 0 38 -54,-1.8 2,-0.5 -2,-0.3 -54,-0.2 -0.318 34.4-163.2 -61.8 138.2 -6.6 23.8 36.0 101 103 A I - 0 0 49 2,-0.1 2,-0.7 -2,-0.1 -1,-0.0 -0.971 10.6-158.8-128.2 117.5 -3.7 21.7 34.7 102 104 A H + 0 0 142 -2,-0.5 115,-0.0 115,-0.0 -2,-0.0 -0.858 44.3 129.0 -90.5 120.2 -1.0 20.2 36.9 103 105 A A - 0 0 20 -2,-0.7 116,-0.1 116,-0.1 115,-0.1 -0.611 60.0-117.9-176.2 110.8 1.9 19.7 34.6 104 106 A P - 0 0 54 0, 0.0 114,-2.0 0, 0.0 -2,-0.0 -0.182 37.5-122.8 -50.0 143.4 5.5 20.8 34.9 105 107 A N B >> -E 217 0B 54 112,-0.2 4,-1.2 1,-0.1 3,-1.1 -0.121 37.3 -83.8 -78.1-171.8 6.4 23.1 32.1 106 108 A G T 34 S+ 0 0 1 107,-2.1 108,-0.2 110,-0.9 146,-0.2 0.595 120.0 69.8 -73.2 -9.5 9.3 22.4 29.8 107 109 A F T 34 S+ 0 0 82 106,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.696 117.5 20.4 -80.1 -21.2 12.0 23.8 32.0 108 110 A T T <4 S+ 0 0 109 -3,-1.1 2,-0.5 1,-0.2 -2,-0.2 0.387 123.0 62.6-123.8 -3.5 11.6 21.0 34.5 109 111 A Q < - 0 0 76 -4,-1.2 -1,-0.2 104,-0.1 109,-0.1 -0.929 69.0-154.0-130.7 111.2 10.0 18.4 32.3 110 112 A N - 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0 0 3 -3,-2.2 7,-0.2 -5,-0.1 77,-0.2 0.732 67.2-136.2 -71.8 -24.8 17.4 27.3 20.6 247 249 A G >< + 0 0 0 5,-1.6 3,-2.6 -4,-0.5 73,-0.4 0.464 39.1 164.1 85.0 -0.3 18.5 26.6 24.1 248 250 A V G > S+ 0 0 14 1,-0.3 3,-1.0 -5,-0.3 -35,-0.3 -0.285 75.6 13.7 -55.0 131.0 16.1 28.9 25.9 249 251 A G G 3 S- 0 0 32 1,-0.2 -1,-0.3 61,-0.1 3,-0.1 0.524 127.6 -81.0 79.6 4.5 16.0 28.0 29.6 250 252 A N G < S+ 0 0 73 -3,-2.6 -1,-0.2 1,-0.3 2,-0.2 0.717 113.6 90.6 71.2 20.2 19.1 25.9 29.0 251 253 A V < + 0 0 24 -3,-1.0 -1,-0.3 -4,-0.2 -4,-0.2 -0.658 55.9 57.7-128.2-173.6 16.9 23.1 27.6 252 254 A W S S+ 0 0 5 -2,-0.2 -5,-1.6 -146,-0.2 -7,-0.6 0.896 79.8 112.0 52.6 41.1 15.7 22.4 24.1 253 255 A N + 0 0 20 -7,-0.2 -1,-0.1 -6,-0.2 3,-0.1 -0.099 34.9 107.4-136.3 35.2 19.4 22.3 23.1 254 256 A K >> - 0 0 84 1,-0.1 3,-2.5 0, 0.0 4,-0.8 -0.941 62.0-143.8-117.7 108.1 20.0 18.7 22.2 255 257 A P H >> S+ 0 0 104 0, 0.0 3,-0.9 0, 0.0 4,-0.9 0.789 95.6 62.3 -39.0 -40.8 20.4 18.1 18.5 256 258 A H H 3> S+ 0 0 112 1,-0.2 4,-1.4 2,-0.2 3,-0.2 0.782 97.5 56.6 -63.5 -24.8 18.7 14.7 18.6 257 259 A E H <> S+ 0 0 10 -3,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.798 96.7 64.3 -75.4 -24.8 15.4 16.2 19.8 258 260 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 3,-0.6 0.966 108.6 47.0 -62.9 -55.9 10.5 17.6 16.2 262 264 A Y H 3X S+ 0 0 47 -4,-2.6 4,-1.7 1,-0.2 5,-0.4 0.689 101.0 70.9 -62.6 -16.1 10.8 17.9 12.5 263 265 A E H 3< S+ 0 0 115 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.980 109.5 31.5 -61.4 -54.0 9.4 14.4 12.2 264 266 A G H << S+ 0 0 27 -4,-1.2 -2,-0.2 -3,-0.6 -1,-0.2 0.872 119.9 50.8 -71.7 -39.2 6.1 15.7 13.3 265 267 A Y H < S- 0 0 9 -4,-2.2 -1,-0.2 -141,-0.1 -2,-0.2 0.754 113.4-120.3 -70.0 -23.0 6.3 19.2 11.8 266 268 A G < - 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0 0 212 -2,-0.3 3,-1.1 -4,-0.1 2,-0.9 -0.959 60.3-141.9-131.8 111.1 15.2 54.3 38.8 298 300 A N G > S+ 0 0 65 -2,-0.4 3,-0.8 1,-0.3 6,-0.1 0.255 73.8 114.2 -57.7 18.5 15.6 51.4 41.3 299 301 A Q G 3 + 0 0 160 -2,-0.9 -1,-0.3 1,-0.3 2,-0.3 0.771 60.8 68.5 -62.7 -27.9 11.8 51.7 41.7 300 302 A N G <> S+ 0 0 73 -3,-1.1 4,-1.3 -7,-0.2 -1,-0.3 -0.058 75.3 159.2 -84.6 35.3 11.3 48.3 40.0 301 303 A N T <4 + 0 0 100 -3,-0.8 -2,-0.0 -2,-0.3 -3,-0.0 -0.102 55.5 35.3 -52.6 157.9 12.9 46.7 43.1 302 304 A Q T 4 S+ 0 0 159 1,-0.1 -1,-0.1 4,-0.0 -3,-0.0 0.979 116.2 53.3 51.8 76.6 12.1 43.0 43.6 303 305 A S T >> S+ 0 0 35 -10,-0.0 4,-2.1 0, 0.0 3,-1.4 -0.322 90.5 69.4 165.8 -57.4 12.0 42.1 39.9 304 306 A R H 3X S+ 0 0 6 -4,-1.3 4,-1.7 1,-0.3 5,-0.2 0.679 89.9 69.8 -55.4 -18.7 15.4 43.4 38.8 305 307 A L H 3> S+ 0 0 106 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.942 106.7 35.7 -66.1 -45.1 16.7 40.5 40.9 306 308 A E H <> S+ 0 0 102 -3,-1.4 4,-3.0 2,-0.2 5,-0.4 0.907 109.5 61.9 -74.0 -44.7 15.4 38.1 38.3 307 309 A S H X S+ 0 0 10 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.902 109.0 44.5 -46.6 -47.3 16.1 40.2 35.2 308 310 A F H X S+ 0 0 18 -4,-1.7 4,-2.5 2,-0.2 -1,-0.2 0.921 111.7 53.8 -63.6 -46.8 19.8 40.0 36.2 309 311 A K H X S+ 0 0 99 -4,-1.5 4,-1.9 2,-0.2 -2,-0.2 0.947 114.1 39.1 -54.2 -57.4 19.5 36.3 36.8 310 312 A Y H X S+ 0 0 99 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.922 111.7 61.3 -59.4 -44.7 18.0 35.5 33.4 311 313 A F H < S+ 0 0 0 -4,-2.6 4,-0.4 -5,-0.4 -1,-0.2 0.892 107.7 42.3 -48.8 -47.9 20.3 38.0 31.9 312 314 A K H >< S+ 0 0 71 -4,-2.5 3,-1.9 1,-0.2 4,-0.4 0.886 106.4 61.1 -70.2 -38.9 23.4 36.1 33.0 313 315 A E H >< S+ 0 0 56 -4,-1.9 3,-3.0 1,-0.3 -1,-0.2 0.901 90.1 69.9 -55.2 -42.0 22.0 32.7 32.2 314 316 A M T 3< S+ 0 0 8 -4,-2.0 7,-2.0 1,-0.3 8,-0.4 0.792 103.1 46.0 -45.6 -29.8 21.8 33.7 28.5 315 317 A F T < S+ 0 0 34 -3,-1.9 -1,-0.3 -4,-0.4 -2,-0.2 0.488 89.5 110.1 -94.8 -4.8 25.6 33.6 28.6 316 318 A D S X S- 0 0 78 -3,-3.0 3,-1.7 -4,-0.4 6,-0.4 -0.259 85.4 -65.2 -69.5 160.5 26.0 30.3 30.4 317 319 A P T 3 S- 0 0 93 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.138 118.6 -0.7 -49.2 129.4 27.3 27.2 28.6 318 320 A N T 3 S+ 0 0 69 1,-0.2 2,-0.1 -3,-0.1 -2,-0.1 0.748 103.2 129.0 58.4 28.9 25.1 25.8 25.8 319 321 A N S <> S- 0 0 6 -3,-1.7 4,-2.2 -5,-0.1 3,-0.5 -0.346 80.2 -69.9 -98.3-174.3 22.5 28.6 26.5 320 322 A V H > S+ 0 0 16 -73,-0.4 4,-1.9 1,-0.2 5,-0.1 0.793 130.6 49.4 -49.3 -36.8 21.0 30.9 23.9 321 323 A V H > S+ 0 0 10 -7,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.896 109.7 49.7 -72.9 -40.2 24.1 32.9 23.3 322 324 A E H > S+ 0 0 94 -3,-0.5 4,-1.3 -6,-0.4 -2,-0.2 0.960 115.2 45.3 -59.4 -51.0 26.4 30.0 22.7 323 325 A I H < S+ 0 0 17 -4,-2.2 5,-0.4 2,-0.2 -2,-0.2 0.833 108.9 54.5 -62.9 -40.0 23.9 28.5 20.3 324 326 A A H < S+ 0 0 3 -4,-1.9 3,-0.2 -5,-0.3 -1,-0.2 0.987 112.3 42.8 -59.4 -58.8 23.3 31.7 18.4 325 327 A F H < S+ 0 0 37 -4,-1.9 2,-1.0 1,-0.3 -1,-0.2 0.713 103.4 69.1 -59.7 -24.9 27.0 32.3 17.6 326 328 A A S < S- 0 0 49 -4,-1.3 2,-0.6 -5,-0.2 -1,-0.3 -0.373 83.3-163.4 -91.6 53.2 27.4 28.6 16.8 327 329 A T + 0 0 97 -2,-1.0 2,-0.4 -3,-0.2 -3,-0.1 -0.149 17.9 172.0 -44.1 91.5 25.3 29.1 13.7 328 330 A E 0 0 142 -2,-0.6 -2,-0.1 -5,-0.4 -1,-0.0 -0.936 360.0 360.0-117.3 134.0 24.4 25.4 12.8 329 331 A Q 0 0 156 -2,-0.4 -1,-0.1 0, 0.0 -2,-0.1 0.441 360.0 360.0 2.1 360.0 21.9 24.1 10.2