==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/RNA 18-JAN-13 3ZJV . COMPND 2 MOLECULE: LEUCINE--TRNA LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR S.CUSACK,A.PALENCIA,T.CREPIN,V.HERNANDEZ,T.AKAMA,S.J.BAKER,W . 813 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38737.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 537 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 94 11.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 51 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 89 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 242 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 1.7 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 5 0 1 1 1 2 6 1 0 0 2 1 1 0 1 2 0 0 1 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 3 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 . 3 3 3 4 1 4 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 5 3 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 1 A M 0 0 70 0, 0.0 2,-0.1 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 130.0 14.1 33.4 7.1 2 2 A Q - 0 0 109 1,-0.1 4,-0.0 2,-0.1 639,-0.0 -0.398 360.0-136.5 -64.5 147.3 14.5 31.4 3.8 3 3 A E S S+ 0 0 115 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 0.888 85.3 62.8 -73.9 -40.1 11.8 28.8 3.1 4 4 A Q S S- 0 0 105 637,-0.0 2,-0.5 2,-0.0 -2,-0.1 -0.761 82.2-128.4 -95.5 131.7 14.3 26.1 1.9 5 5 A Y + 0 0 17 -2,-0.4 629,-0.1 629,-0.1 -2,-0.0 -0.650 31.9 177.0 -70.9 117.7 16.9 24.6 4.2 6 6 A R > - 0 0 87 -2,-0.5 3,-1.6 1,-0.1 4,-0.3 -0.889 17.4-169.7-130.2 99.7 20.2 24.8 2.3 7 7 A P G >> S+ 0 0 14 0, 0.0 4,-2.6 0, 0.0 3,-1.6 0.824 86.1 65.2 -59.5 -32.7 23.2 23.6 4.3 8 8 A E G 34 S+ 0 0 140 1,-0.3 4,-0.2 2,-0.2 593,-0.0 0.760 105.5 45.4 -61.9 -23.9 25.6 25.0 1.7 9 9 A E G <4 S+ 0 0 103 -3,-1.6 -1,-0.3 2,-0.1 -4,-0.0 0.390 124.0 32.7 -93.8 0.7 24.4 28.5 2.7 10 10 A I T <> S+ 0 0 15 -3,-1.6 4,-2.3 -4,-0.3 5,-0.2 0.750 104.3 59.9-121.5 -47.6 24.6 27.8 6.5 11 11 A E H X S+ 0 0 15 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.879 104.1 46.3 -68.9 -43.7 27.3 25.5 7.6 12 12 A S H > S+ 0 0 80 -5,-0.4 4,-1.9 -4,-0.2 -1,-0.2 0.798 113.9 50.4 -73.2 -28.4 30.5 27.2 6.4 13 13 A K H > S+ 0 0 155 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.897 111.6 47.0 -71.1 -45.2 29.3 30.6 7.8 14 14 A V H X S+ 0 0 7 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.915 111.6 52.1 -63.5 -39.1 28.5 29.0 11.2 15 15 A Q H X S+ 0 0 19 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.932 108.6 50.1 -62.3 -45.7 31.9 27.3 11.2 16 16 A L H X S+ 0 0 94 -4,-1.9 4,-2.8 2,-0.2 3,-0.3 0.932 107.8 55.3 -53.7 -47.7 33.6 30.6 10.5 17 17 A H H X S+ 0 0 33 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.930 104.9 51.7 -51.2 -50.3 31.7 32.1 13.4 18 18 A W H <>S+ 0 0 15 -4,-2.2 5,-1.3 1,-0.2 4,-0.4 0.834 112.6 46.9 -58.8 -35.5 33.0 29.4 15.8 19 19 A D H <5S+ 0 0 58 -4,-1.7 3,-0.4 -3,-0.3 -1,-0.2 0.935 114.0 45.9 -68.1 -47.8 36.6 30.2 14.6 20 20 A E H <5S+ 0 0 136 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.883 119.8 39.1 -67.7 -39.2 36.1 34.0 15.0 21 21 A K T <5S- 0 0 137 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.528 100.0-134.3 -87.6 -5.9 34.5 33.8 18.4 22 22 A R T > 5 + 0 0 169 -3,-0.4 3,-1.8 -4,-0.4 -3,-0.2 0.882 38.9 173.1 54.4 40.3 36.8 31.0 19.6 23 23 A T T 3 < + 0 0 16 -5,-1.3 -4,-0.1 1,-0.3 -1,-0.1 0.852 68.0 39.4 -52.1 -43.3 33.6 29.4 20.9 24 24 A F T 3 S+ 0 0 15 -6,-0.4 51,-0.4 95,-0.3 2,-0.3 0.239 85.6 112.0-101.2 16.6 35.2 26.1 21.9 25 25 A E < - 0 0 67 -3,-1.8 2,-0.3 95,-0.1 48,-0.1 -0.716 46.3-179.0 -87.3 138.1 38.5 27.3 23.4 26 26 A V - 0 0 14 -2,-0.3 2,-0.2 46,-0.1 -2,-0.0 -0.934 17.7-157.8-138.9 155.3 38.7 26.8 27.1 27 27 A T - 0 0 95 -2,-0.3 2,-1.7 47,-0.0 440,-0.0 -0.614 48.0 -76.5-119.2-174.7 41.1 27.4 30.1 28 28 A E + 0 0 65 -2,-0.2 2,-0.8 439,-0.1 6,-0.0 -0.510 58.1 178.7 -85.5 70.1 41.5 25.9 33.6 29 29 A D > - 0 0 48 -2,-1.7 3,-1.3 1,-0.2 43,-0.1 -0.655 19.7-167.8 -87.4 112.2 38.5 27.7 35.1 30 30 A E T 3 S+ 0 0 165 -2,-0.8 -1,-0.2 1,-0.3 4,-0.1 0.560 81.8 70.7 -76.3 -7.1 38.1 26.7 38.7 31 31 A S T 3 S+ 0 0 100 2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.511 98.0 55.4 -87.0 -4.5 34.6 28.3 38.8 32 32 A K S < S- 0 0 105 -3,-1.3 2,-0.4 40,-0.0 39,-0.1 -0.931 89.3-108.6-126.5 150.6 33.1 25.6 36.6 33 33 A E - 0 0 130 37,-0.4 39,-2.4 -2,-0.3 2,-0.1 -0.665 43.4-132.8 -73.4 126.3 33.0 21.8 36.7 34 34 A K E -a 72 0A 35 -2,-0.4 2,-0.3 37,-0.2 39,-0.2 -0.455 20.3-169.2 -78.9 151.7 35.3 20.5 34.0 35 35 A Y E -a 73 0A 25 37,-2.3 39,-2.3 -2,-0.1 2,-0.7 -0.922 5.6-160.9-141.6 122.2 34.4 17.8 31.5 36 36 A Y E -a 74 0A 0 -2,-0.3 453,-1.6 450,-0.3 452,-1.3 -0.910 9.4-175.5-106.5 110.5 37.2 16.3 29.3 37 37 A C E -b 489 0B 0 37,-2.6 2,-0.4 -2,-0.7 453,-0.2 -0.928 9.7-174.8-109.9 115.0 35.8 14.6 26.2 38 38 A L E -b 490 0B 0 451,-2.9 453,-2.8 -2,-0.6 2,-0.4 -0.923 15.5-170.4-122.6 134.3 38.4 12.8 24.1 39 39 A S E -b 491 0B 4 37,-0.5 453,-0.2 -2,-0.4 2,-0.1 -0.915 45.4 -91.1-114.8 142.6 38.3 11.0 20.8 40 40 A M - 0 0 13 451,-2.3 453,-0.1 -2,-0.4 16,-0.0 -0.326 50.2-113.5 -57.4 124.7 41.2 9.0 19.5 41 41 A L - 0 0 18 1,-0.1 38,-0.1 418,-0.1 2,-0.1 -0.219 33.7-114.5 -65.0 142.9 43.4 11.3 17.4 42 42 A P - 0 0 3 0, 0.0 38,-2.2 0, 0.0 -1,-0.1 -0.492 12.2-125.6 -81.5 151.0 43.6 10.5 13.7 43 43 A Y - 0 0 54 36,-0.2 2,-1.8 -2,-0.1 3,-0.2 -0.799 33.7-118.4 -83.6 134.4 46.6 9.4 11.7 44 44 A P + 0 0 0 0, 0.0 60,-0.2 0, 0.0 61,-0.2 -0.510 54.9 151.4 -80.9 76.7 46.9 11.9 8.7 45 45 A S - 0 0 47 -2,-1.8 3,-0.1 2,-0.2 60,-0.1 0.686 69.5 -95.0 -78.9 -21.9 46.5 9.5 5.9 46 46 A G S S+ 0 0 13 -3,-0.2 2,-0.4 58,-0.2 -1,-0.0 -0.173 96.4 39.5 135.5 -45.4 45.0 12.1 3.5 47 47 A R S S- 0 0 87 60,-0.0 -2,-0.2 61,-0.0 61,-0.1 -0.997 80.7-106.8-136.1 145.0 41.2 11.8 3.8 48 48 A L - 0 0 4 -2,-0.4 546,-0.3 -3,-0.1 2,-0.2 -0.396 33.7-148.7 -60.9 142.2 38.8 11.2 6.6 49 49 A H >> - 0 0 111 543,-0.1 4,-1.6 544,-0.1 3,-1.1 -0.719 29.8-102.8-107.1 161.4 37.2 7.8 6.6 50 50 A M H 3> S+ 0 0 5 541,-0.5 4,-2.0 1,-0.3 5,-0.1 0.757 120.3 61.8 -59.6 -24.9 33.6 7.0 7.8 51 51 A G H 3> S+ 0 0 37 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.846 102.9 50.6 -66.1 -35.0 35.0 5.6 11.1 52 52 A H H <> S+ 0 0 37 -3,-1.1 4,-3.2 2,-0.2 5,-0.3 0.930 108.8 51.2 -63.1 -47.3 36.5 9.0 11.9 53 53 A V H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 5,-0.2 0.911 113.2 44.5 -62.0 -43.5 33.2 10.7 11.3 54 54 A R H X S+ 0 0 2 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.952 115.8 46.8 -61.7 -52.4 31.3 8.3 13.6 55 55 A N H X S+ 0 0 10 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.928 117.1 42.2 -55.8 -51.2 34.0 8.5 16.3 56 56 A Y H X S+ 0 0 4 -4,-3.2 4,-2.7 2,-0.2 -1,-0.2 0.819 111.6 54.5 -75.5 -26.1 34.2 12.3 16.2 57 57 A T H X S+ 0 0 0 -4,-1.9 4,-2.9 -5,-0.3 5,-0.2 0.951 107.8 50.0 -71.8 -44.1 30.5 12.9 15.9 58 58 A I H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.960 113.8 46.8 -54.5 -51.4 29.8 10.8 19.0 59 59 A G H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.904 112.1 49.4 -56.8 -43.7 32.5 12.8 20.8 60 60 A D H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 5,-0.3 0.849 106.5 56.3 -67.9 -35.2 31.1 16.1 19.6 61 61 A V H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -1,-0.2 0.957 112.1 41.9 -57.1 -50.2 27.6 15.3 20.6 62 62 A I H X S+ 0 0 4 -4,-1.9 4,-2.8 -5,-0.2 5,-0.3 0.933 114.4 51.0 -66.7 -45.7 28.8 14.7 24.2 63 63 A A H X S+ 0 0 7 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.934 113.4 44.6 -58.5 -49.1 31.0 17.8 24.2 64 64 A R H X S+ 0 0 4 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.917 114.9 49.1 -60.9 -44.7 28.3 20.1 23.0 65 65 A Y H X S+ 0 0 6 -4,-2.3 4,-1.2 -5,-0.3 -2,-0.2 0.898 109.6 49.8 -61.0 -45.6 25.7 18.6 25.4 66 66 A Q H <>S+ 0 0 13 -4,-2.8 5,-2.0 1,-0.2 4,-0.3 0.860 108.3 55.1 -68.2 -31.3 28.0 18.9 28.5 67 67 A R H ><5S+ 0 0 43 -4,-1.8 3,-1.6 -5,-0.3 -1,-0.2 0.919 105.9 51.2 -63.1 -44.0 28.6 22.5 27.5 68 68 A M H 3<5S+ 0 0 6 -4,-1.9 682,-2.8 1,-0.3 -1,-0.2 0.725 102.0 60.6 -68.1 -21.6 24.9 23.2 27.5 69 69 A L T 3<5S- 0 0 75 -4,-1.2 -1,-0.3 680,-0.2 -2,-0.2 0.553 128.0-100.2 -79.2 -6.9 24.7 21.6 31.0 70 70 A G T < 5S+ 0 0 49 -3,-1.6 -37,-0.4 1,-0.3 -3,-0.2 0.639 75.7 140.5 100.3 18.6 27.0 24.3 32.1 71 71 A K < - 0 0 42 -5,-2.0 2,-0.8 -39,-0.1 -1,-0.3 -0.565 59.3-118.2 -90.6 156.3 30.3 22.5 32.2 72 72 A N E -a 34 0A 11 -39,-2.4 -37,-2.3 -2,-0.2 2,-0.5 -0.876 44.5-158.2 -89.5 106.7 33.7 23.8 31.0 73 73 A V E -a 35 0A 4 -2,-0.8 2,-0.6 -39,-0.2 -37,-0.2 -0.837 18.9-162.8-110.7 121.2 34.4 21.3 28.2 74 74 A L E +a 36 0A 0 -39,-2.3 -37,-2.6 -2,-0.5 -49,-0.1 -0.879 16.5 166.4 -95.5 117.1 37.7 20.3 26.7 75 75 A Q - 0 0 4 -2,-0.6 45,-1.9 -51,-0.4 2,-0.2 -0.851 18.7-174.3-129.7 95.5 37.4 18.6 23.3 76 76 A P - 0 0 1 0, 0.0 -37,-0.5 0, 0.0 2,-0.3 -0.548 10.6-166.7 -95.1 159.8 40.9 18.5 21.7 77 77 A I + 0 0 1 43,-0.4 48,-0.8 -2,-0.2 2,-0.3 -0.930 18.9 138.6-139.2 156.7 42.1 17.4 18.3 78 78 A G E -d 125 0C 0 -2,-0.3 2,-0.4 46,-0.2 48,-0.2 -0.976 42.5 -84.0-179.5-172.4 45.5 16.7 16.8 79 79 A W E -d 126 0C 1 46,-3.0 48,-2.9 -2,-0.3 2,-1.4 -0.963 6.9-153.9-130.3 123.2 47.6 14.5 14.6 80 80 A D + 0 0 26 -38,-2.2 46,-0.1 -2,-0.4 375,-0.0 -0.742 40.5 167.0 -88.3 89.3 49.4 11.2 15.2 81 81 A A + 0 0 0 -2,-1.4 -1,-0.2 -38,-0.2 2,-0.1 0.567 32.8 80.0-105.3 -14.2 51.7 12.1 12.5 82 82 A F + 0 0 2 -3,-0.1 310,-0.2 373,-0.1 2,-0.1 -0.339 61.0 91.6 -80.9 173.3 54.8 9.9 12.5 83 83 A G S >> S- 0 0 11 308,-2.2 3,-1.1 1,-0.1 4,-0.5 -0.423 76.2 -61.0 123.6 170.9 54.7 6.4 11.0 84 84 A L H >> S+ 0 0 104 1,-0.3 4,-1.4 2,-0.2 3,-1.2 0.766 108.3 64.5 -61.1 -44.9 55.2 4.0 8.1 85 85 A P H 3> S+ 0 0 71 0, 0.0 4,-2.4 0, 0.0 -1,-0.3 0.778 96.0 58.7 -59.3 -27.3 52.7 5.1 5.4 86 86 A A H <> S+ 0 0 0 -3,-1.1 4,-2.2 2,-0.2 -2,-0.2 0.830 103.4 53.7 -71.7 -30.3 54.4 8.5 4.9 87 87 A E H S+ 0 0 2 -4,-2.2 5,-0.6 1,-0.2 -1,-0.2 0.929 111.6 44.6 -62.8 -44.3 57.0 9.8 -0.2 91 91 A V H <5S+ 0 0 71 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.897 112.1 50.5 -65.8 -42.6 58.7 7.2 -2.3 92 92 A K H <5S+ 0 0 190 -4,-2.3 -2,-0.2 -5,-0.1 -1,-0.2 0.929 119.0 42.1 -63.2 -42.7 55.7 6.5 -4.6 93 93 A N T <5S- 0 0 87 -4,-2.5 -3,-0.0 -5,-0.2 0, 0.0 -0.054 104.2 -96.3 -87.7-167.1 55.4 10.2 -5.1 94 94 A N T 5S+ 0 0 160 2,-0.1 -3,-0.1 -2,-0.0 -4,-0.1 0.259 90.6 74.9 -93.3 5.4 58.2 12.7 -5.7 95 95 A T S - 0 0 8 326,-0.1 4,-1.5 1,-0.1 5,-0.2 -0.836 38.8-108.8-121.2 159.7 59.5 13.4 1.5 97 97 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.847 108.7 59.5 -60.2 -38.8 57.4 12.3 4.5 98 98 A A H > S+ 0 0 2 321,-0.4 4,-2.6 1,-0.2 5,-0.2 0.965 109.7 38.0 -60.5 -57.2 57.3 15.6 6.3 99 99 A P H > S+ 0 0 50 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.843 114.1 55.7 -67.7 -32.1 55.6 17.7 3.5 100 100 A W H X S+ 0 0 41 -4,-1.5 4,-2.0 2,-0.2 -2,-0.2 0.952 111.5 46.2 -57.0 -48.0 53.3 14.8 2.5 101 101 A T H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.914 111.6 48.4 -62.4 -46.4 52.2 14.7 6.2 102 102 A Y H X S+ 0 0 75 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.875 110.1 53.1 -67.4 -34.8 51.6 18.5 6.7 103 103 A D H X S+ 0 0 113 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.908 111.1 47.1 -60.6 -46.7 49.6 18.6 3.4 104 104 A N H X S+ 0 0 22 -4,-2.0 4,-3.2 2,-0.2 5,-0.3 0.876 109.2 53.7 -61.7 -41.8 47.4 15.8 4.7 105 105 A I H X S+ 0 0 17 -4,-2.6 4,-3.2 1,-0.2 5,-0.2 0.967 110.0 47.4 -59.3 -50.3 47.0 17.5 8.1 106 106 A A H X S+ 0 0 65 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.895 115.1 45.7 -56.8 -41.4 45.8 20.7 6.3 107 107 A Y H X S+ 0 0 110 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.953 116.6 43.1 -71.3 -47.6 43.3 18.8 4.1 108 108 A M H X S+ 0 0 0 -4,-3.2 4,-2.4 2,-0.2 -2,-0.2 0.870 109.5 58.6 -66.5 -34.8 42.0 16.6 6.9 109 109 A K H X S+ 0 0 61 -4,-3.2 4,-2.4 -5,-0.3 -1,-0.2 0.950 105.6 49.8 -56.3 -47.2 41.8 19.7 9.2 110 110 A N H X S+ 0 0 92 -4,-1.9 4,-2.4 -5,-0.2 -1,-0.2 0.874 108.9 52.9 -60.4 -37.5 39.5 21.4 6.7 111 111 A Q H X S+ 0 0 1 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.926 107.6 49.8 -63.8 -46.5 37.3 18.2 6.6 112 112 A L H >X>S+ 0 0 0 -4,-2.4 5,-1.2 2,-0.2 4,-0.7 0.924 111.2 49.7 -58.2 -44.2 36.9 18.2 10.4 113 113 A K H ><5S+ 0 0 54 -4,-2.4 3,-1.1 1,-0.2 -2,-0.2 0.926 107.3 54.9 -60.5 -41.9 35.9 21.9 10.3 114 114 A M H 3<5S+ 0 0 56 -4,-2.4 488,-0.3 1,-0.3 -1,-0.2 0.717 105.3 51.9 -65.7 -24.5 33.4 21.1 7.5 115 115 A L H <<5S- 0 0 3 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.584 113.0-128.7 -81.3 -15.1 31.8 18.5 9.8 116 116 A G T <<5 + 0 0 2 -3,-1.1 2,-0.4 -4,-0.7 -3,-0.2 0.890 38.4 175.8 71.7 42.5 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113.7 48.1 -60.4 -50.2 -5.3 20.0 24.9 661 698 A Q H > S+ 0 0 23 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.898 111.7 49.9 -59.1 -43.8 -2.7 22.6 25.4 662 699 A K H X S+ 0 0 103 -4,-3.5 4,-2.7 2,-0.2 -2,-0.2 0.922 111.6 47.7 -61.1 -48.6 -1.6 21.2 28.9 663 700 A A H X S+ 0 0 30 -4,-2.4 4,-1.8 2,-0.2 -1,-0.2 0.857 111.4 50.2 -63.2 -38.2 -1.3 17.6 27.5 664 701 A L H X S+ 0 0 27 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.947 112.3 48.6 -61.3 -44.9 0.8 18.9 24.5 665 702 A R H X S+ 0 0 15 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.904 106.4 56.6 -61.3 -41.9 3.0 20.8 27.0 666 703 A R H X S+ 0 0 58 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.922 106.9 49.6 -56.4 -44.0 3.3 17.6 29.1 667 704 A D H X S+ 0 0 40 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.843 107.1 54.3 -66.6 -34.8 4.7 15.7 26.1 668 705 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.965 114.6 41.3 -58.8 -48.4 7.2 18.5 25.3 669 706 A H H X S+ 0 0 5 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.876 111.4 53.2 -73.8 -39.2 8.5 18.2 28.9 670 707 A K H X S+ 0 0 82 -4,-2.9 4,-2.6 -5,-0.2 -1,-0.2 0.860 109.8 51.4 -58.1 -37.3 8.5 14.5 29.1 671 708 A T H X S+ 0 0 18 -4,-1.8 4,-3.0 -5,-0.2 5,-0.3 0.902 106.3 53.1 -65.8 -43.4 10.5 14.5 25.9 672 709 A I H X S+ 0 0 5 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.923 112.2 46.9 -54.7 -45.8 13.1 16.9 27.5 673 710 A A H X S+ 0 0 40 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.967 114.4 44.6 -63.0 -53.4 13.4 14.5 30.4 674 711 A K H X S+ 0 0 88 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.902 114.7 48.2 -61.4 -41.6 13.8 11.4 28.3 675 712 A V H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.3 0.930 111.2 51.8 -67.3 -41.8 16.2 13.0 25.9 676 713 A T H X S+ 0 0 41 -4,-2.5 4,-2.7 -5,-0.3 5,-0.3 0.911 113.6 43.7 -55.0 -48.3 18.3 14.3 28.9 677 714 A D H X>S+ 0 0 61 -4,-2.4 5,-2.4 2,-0.2 4,-1.7 0.877 113.6 50.6 -67.6 -41.2 18.4 10.9 30.4 678 715 A D H <>S+ 0 0 2 -4,-2.7 6,-1.8 -5,-0.2 5,-0.6 0.915 120.3 34.9 -64.5 -42.2 19.2 9.1 27.1 679 716 A I H <5S+ 0 0 5 -4,-2.6 -2,-0.2 4,-0.2 -3,-0.2 0.930 126.1 36.9 -77.5 -44.7 22.1 11.5 26.3 680 717 A G H <5S+ 0 0 31 -4,-2.7 -3,-0.2 -5,-0.3 -2,-0.2 0.849 133.1 10.6 -81.8 -38.9 23.5 12.1 29.7 681 718 A R T <5S+ 0 0 171 -4,-1.7 -3,-0.2 -5,-0.3 -4,-0.1 0.829 132.2 34.8-109.0 -58.0 23.2 8.8 31.6 682 719 A R T + 0 0 30 -6,-1.8 4,-1.3 1,-0.2 -1,-0.2 -0.754 15.8 169.2-101.4 84.1 21.5 5.9 24.0 685 722 A F H > + 0 0 2 -2,-1.0 4,-2.4 1,-0.2 5,-0.2 0.853 68.7 59.5 -71.0 -33.9 21.7 8.6 21.3 686 723 A N H > S+ 0 0 37 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 108.6 43.5 -65.0 -44.2 19.5 6.7 18.7 687 724 A T H > S+ 0 0 43 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.794 109.6 58.8 -72.7 -24.4 16.5 6.6 21.1 688 725 A A H X S+ 0 0 0 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.953 109.1 43.6 -64.7 -46.6 17.1 10.2 22.1 689 726 A I H X S+ 0 0 0 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.897 110.2 56.7 -63.1 -40.6 16.7 11.3 18.5 690 727 A A H X S+ 0 0 39 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.864 105.9 51.0 -55.1 -42.1 13.7 9.0 18.2 691 728 A A H X S+ 0 0 10 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.893 110.1 48.7 -66.7 -40.2 12.1 10.8 21.1 692 729 A I H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.948 110.9 51.0 -64.0 -46.5 12.7 14.2 19.4 693 730 A M H X S+ 0 0 30 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.916 108.7 52.3 -55.3 -41.6 11.3 12.8 16.1 694 731 A E H X S+ 0 0 120 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.888 111.0 45.2 -67.4 -41.1 8.2 11.6 17.9 695 732 A L H X S+ 0 0 1 -4,-1.9 4,-3.2 2,-0.2 -1,-0.2 0.887 109.9 56.1 -66.2 -41.8 7.5 15.0 19.6 696 733 A M H X S+ 0 0 8 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.920 104.4 53.5 -57.1 -42.7 8.1 16.8 16.2 697 734 A N H < S+ 0 0 87 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.927 112.2 44.6 -56.9 -44.5 5.4 14.6 14.7 698 735 A K H >X S+ 0 0 85 -4,-1.6 3,-1.3 1,-0.2 4,-0.7 0.915 112.7 51.4 -63.6 -43.9 3.0 15.7 17.4 699 736 A L H >< S+ 0 0 1 -4,-3.2 3,-0.8 1,-0.3 -2,-0.2 0.859 100.0 62.5 -66.2 -34.2 4.1 19.4 17.1 700 737 A A T 3< S+ 0 0 64 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.672 108.0 45.4 -64.3 -15.4 3.5 19.3 13.3 701 738 A K T <4 S+ 0 0 186 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.558 87.8 107.1-101.2 -14.5 -0.2 18.7 14.0 702 739 A A S << S- 0 0 22 -3,-0.8 2,-0.1 -4,-0.7 -41,-0.0 -0.351 76.0-108.2 -66.8 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