==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 21-JAN-05 1VQZ . COMPND 2 MOLECULE: LIPOATE-PROTEIN LIGASE, PUTATIVE; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 330 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15033.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 233 70.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 63 19.1 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 . 4 1.2 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 . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 23.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.8 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 1 0 2 2 0 0 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 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 PARALLEL BRIDGES PER LADDER . 2 0 1 2 0 1 1 2 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 1 0 1 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 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 0 A H 0 0 71 0, 0.0 30,-1.8 0, 0.0 29,-0.7 0.000 360.0 360.0 360.0 67.1 20.1 45.8 -1.0 2 1 A X E +a 31 0A 19 210,-0.2 212,-1.8 28,-0.2 2,-0.3 -0.932 360.0 170.5-113.3 127.8 16.6 44.7 -0.0 3 2 A K E -ab 32 214A 38 28,-2.5 30,-2.2 -2,-0.5 2,-0.3 -0.938 28.9-151.8-136.9 152.7 15.6 41.1 -0.4 4 3 A Y E -ab 33 215A 24 210,-2.1 212,-3.0 -2,-0.3 2,-0.4 -0.919 16.7-149.2-116.8 158.7 13.2 38.3 0.2 5 4 A I E -a 34 0A 9 28,-1.8 2,-0.6 -2,-0.3 30,-0.5 -0.969 3.7-148.4-124.0 135.9 13.9 34.6 0.5 6 5 A I E +a 35 0A 72 210,-0.4 2,-0.4 -2,-0.4 30,-0.1 -0.927 25.0 164.4-105.0 117.8 11.7 31.7 -0.5 7 6 A N + 0 0 16 -2,-0.6 30,-0.3 28,-0.5 -2,-0.1 -0.920 11.7 173.4-134.9 112.0 12.1 28.6 1.6 8 7 A H + 0 0 112 -2,-0.4 -1,-0.1 28,-0.1 28,-0.1 0.358 40.1 119.4-103.1 4.1 9.4 26.0 1.5 9 8 A S - 0 0 39 1,-0.1 28,-0.6 2,-0.1 -2,-0.1 -0.370 49.2-158.6 -62.1 151.6 11.1 23.3 3.6 10 9 A N + 0 0 70 28,-0.1 29,-2.5 26,-0.1 2,-0.9 0.232 52.7 124.9-109.5 9.6 9.4 22.2 6.8 11 10 A D > - 0 0 57 1,-0.2 4,-3.0 27,-0.2 5,-0.3 -0.580 51.1-155.8 -72.8 102.8 12.6 20.9 8.3 12 11 A T H > S+ 0 0 0 -2,-0.9 4,-2.2 1,-0.3 5,-0.2 0.886 88.1 43.9 -54.5 -52.3 12.8 22.8 11.6 13 12 A A H > S+ 0 0 11 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.897 116.0 48.5 -62.9 -38.7 16.5 22.6 12.2 14 13 A F H > S+ 0 0 21 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.924 111.7 50.4 -62.2 -46.7 17.3 23.5 8.5 15 14 A N H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -2,-0.2 0.855 111.0 46.7 -62.0 -41.6 14.8 26.4 8.6 16 15 A I H X S+ 0 0 6 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.896 111.6 52.2 -71.3 -39.3 16.2 27.9 11.7 17 16 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 -5,-0.2 -2,-0.2 0.900 109.1 51.1 -58.4 -41.1 19.8 27.5 10.3 18 17 A L H X S+ 0 0 4 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.909 109.4 49.8 -66.3 -40.3 18.7 29.3 7.2 19 18 A E H X S+ 0 0 4 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.919 111.3 48.4 -65.1 -44.6 17.2 32.2 9.2 20 19 A E H X S+ 0 0 8 -4,-2.5 4,-3.5 2,-0.2 5,-0.4 0.875 108.7 55.0 -62.1 -38.4 20.4 32.5 11.2 21 20 A Y H X>S+ 0 0 14 -4,-2.3 4,-2.3 2,-0.2 5,-1.0 0.927 109.9 45.6 -60.6 -44.9 22.4 32.5 8.0 22 21 A A H X5S+ 0 0 0 -4,-2.1 4,-0.8 3,-0.2 -2,-0.2 0.953 116.9 45.8 -61.4 -47.8 20.4 35.4 6.6 23 22 A F H <5S+ 0 0 2 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.950 129.7 20.6 -60.0 -49.6 20.7 37.3 10.0 24 23 A K H <5S+ 0 0 70 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.705 130.5 35.2 -99.6 -20.7 24.5 36.7 10.5 25 24 A H H <5S+ 0 0 91 -4,-2.3 2,-1.0 -5,-0.4 -3,-0.2 0.669 96.3 72.6-115.1 -24.0 26.0 35.9 7.2 26 25 A L ><< + 0 0 9 -5,-1.0 3,-1.6 -4,-0.8 -1,-0.1 -0.376 56.0 150.1 -93.0 59.2 24.2 37.9 4.4 27 26 A L T 3 + 0 0 104 -2,-1.0 -1,-0.2 1,-0.3 -5,-0.0 0.539 59.8 65.4 -72.4 -12.4 25.9 41.1 5.6 28 27 A D T 3 S+ 0 0 143 -3,-0.2 2,-0.6 1,-0.1 -1,-0.3 0.402 90.4 75.5 -86.0 -2.5 25.9 42.7 2.1 29 28 A E < - 0 0 24 -3,-1.6 -27,-0.1 -7,-0.1 3,-0.1 -0.969 65.9-164.8-110.5 116.4 22.0 42.8 2.2 30 29 A D S S+ 0 0 53 -29,-0.7 60,-2.5 -2,-0.6 2,-0.4 0.706 74.9 28.5 -73.6 -26.7 20.8 45.6 4.4 31 30 A Q E -aC 2 89A 31 -30,-1.8 -28,-2.5 58,-0.2 2,-0.4 -0.978 66.4-178.9-141.3 131.0 17.2 44.4 4.7 32 31 A I E -aC 3 88A 1 56,-2.6 56,-3.0 -2,-0.4 2,-0.4 -0.989 2.8-173.1-136.8 133.8 15.9 40.8 4.5 33 32 A F E +aC 4 87A 0 -30,-2.2 -28,-1.8 -2,-0.4 2,-0.3 -0.984 10.6 163.2-127.2 134.5 12.3 39.4 4.7 34 33 A L E -aC 5 86A 2 52,-1.8 52,-2.4 -2,-0.4 2,-0.4 -0.983 22.0-157.6-150.5 151.2 11.1 35.8 4.8 35 34 A L E +aC 6 85A 14 -30,-0.5 -28,-0.5 -2,-0.3 2,-0.3 -0.961 28.7 160.0-118.9 137.8 8.0 33.8 5.6 36 35 A W E - C 0 84A 9 48,-2.2 48,-3.1 -2,-0.4 2,-0.4 -0.982 28.5-134.1-161.6 166.0 8.3 30.1 6.5 37 36 A I - 0 0 10 -28,-0.6 2,-0.3 -30,-0.3 46,-0.1 -0.987 10.7-156.1-138.5 127.1 6.7 27.0 8.1 38 37 A N - 0 0 1 44,-0.5 44,-0.3 41,-0.4 -27,-0.2 -0.814 23.8-117.3 -99.8 143.3 8.0 24.3 10.5 39 38 A K S S- 0 0 66 -29,-2.5 39,-0.1 -2,-0.3 -1,-0.1 -0.210 71.6 -45.3 -59.1 164.0 6.7 20.8 11.0 40 39 A P S S+ 0 0 47 0, 0.0 25,-2.6 0, 0.0 2,-0.3 -0.099 86.1 154.3 -45.5 121.7 5.4 20.1 14.6 41 40 A S E -iJ 65 78B 0 37,-2.6 37,-2.9 23,-0.3 2,-0.6 -0.996 48.2-136.8-153.8 141.9 8.0 21.5 16.9 42 41 A I E -iJ 66 77B 0 23,-3.1 25,-1.8 -2,-0.3 2,-0.6 -0.964 27.2-161.0 -99.3 119.2 8.7 22.8 20.4 43 42 A I E -iJ 67 76B 4 33,-3.0 33,-2.4 -2,-0.6 2,-0.3 -0.894 7.8-158.2-103.7 121.4 10.9 25.8 20.0 44 43 A V E -i 68 0B 0 23,-1.9 25,-2.8 -2,-0.6 31,-0.1 -0.706 21.5-101.3-104.2 149.2 12.7 26.8 23.2 45 44 A G > - 0 0 0 28,-0.4 3,-1.5 -2,-0.3 27,-0.2 -0.223 37.9-102.8 -65.6 153.5 14.2 30.1 24.1 46 45 A R T 3 S+ 0 0 24 25,-2.2 26,-0.2 1,-0.3 -1,-0.1 0.721 119.1 32.4 -47.8 -30.6 18.0 30.7 23.9 47 46 A H T 3 S+ 0 0 21 231,-0.3 231,-2.0 26,-0.3 -1,-0.3 0.364 86.3 126.3-115.4 8.2 18.5 30.4 27.6 48 47 A Q < - 0 0 7 -3,-1.5 2,-1.4 229,-0.2 3,-0.1 -0.326 66.3-122.9 -69.0 146.2 15.9 27.8 28.7 49 48 A N > - 0 0 20 1,-0.2 3,-1.4 2,-0.1 4,-0.5 -0.729 33.9-170.2 -89.2 83.7 17.0 24.7 30.6 50 49 A T G >> S+ 0 0 0 -2,-1.4 3,-2.0 1,-0.3 4,-1.8 0.856 75.8 57.1 -51.1 -45.4 15.5 22.4 27.9 51 50 A I G 34 S+ 0 0 86 1,-0.3 -1,-0.3 2,-0.2 5,-0.2 0.794 109.8 46.1 -61.7 -29.4 15.9 19.2 29.9 52 51 A E G <4 S+ 0 0 41 -3,-1.4 -1,-0.3 1,-0.1 114,-0.2 0.484 116.0 45.3 -92.7 -2.4 13.8 20.5 32.7 53 52 A E T <4 S+ 0 0 22 -3,-2.0 111,-2.1 -4,-0.5 2,-0.4 0.611 94.3 80.4-110.9 -26.9 11.1 22.0 30.5 54 53 A I B < S-K 163 0C 4 -4,-1.8 2,-1.4 109,-0.3 109,-0.3 -0.770 70.6-133.2 -96.2 132.2 10.2 19.3 27.9 55 54 A N > - 0 0 61 107,-2.9 4,-2.3 -2,-0.4 3,-0.2 -0.727 26.3-164.9 -75.4 91.4 8.0 16.3 28.4 56 55 A R H > S+ 0 0 142 -2,-1.4 4,-1.9 1,-0.2 -1,-0.2 0.838 81.5 46.9 -41.1 -54.5 10.5 13.8 26.8 57 56 A D H > S+ 0 0 72 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.838 110.6 51.6 -70.8 -35.0 8.0 11.0 26.3 58 57 A Y H > S+ 0 0 51 -3,-0.2 4,-2.1 2,-0.2 6,-0.2 0.943 112.6 44.1 -64.8 -47.3 5.2 13.1 24.8 59 58 A V H X>S+ 0 0 9 -4,-2.3 5,-2.2 103,-0.2 4,-0.6 0.871 116.7 48.0 -69.3 -31.4 7.5 14.7 22.2 60 59 A R H ><5S+ 0 0 175 -4,-1.9 3,-1.0 -5,-0.2 -2,-0.2 0.947 111.5 47.8 -70.7 -49.4 9.0 11.4 21.4 61 60 A E H 3<5S+ 0 0 148 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.868 119.1 41.8 -56.6 -38.5 5.7 9.5 21.1 62 61 A N H 3<5S- 0 0 85 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.416 107.5-119.9 -97.4 2.1 4.3 12.2 18.9 63 62 A G T <<5 + 0 0 48 -3,-1.0 2,-0.4 -4,-0.6 -3,-0.2 0.790 52.5 162.2 71.8 27.1 7.4 12.9 16.6 64 63 A I < - 0 0 14 -5,-2.2 -23,-0.3 -6,-0.2 -1,-0.2 -0.697 35.3-129.9 -88.2 127.8 7.7 16.6 17.7 65 64 A E E -i 41 0B 74 -25,-2.6 -23,-3.1 -2,-0.4 2,-0.4 -0.473 13.9-152.4 -67.7 146.4 11.1 18.3 17.0 66 65 A V E +i 42 0B 17 -25,-0.2 2,-0.4 -2,-0.1 -23,-0.2 -0.967 24.6 164.5-121.3 115.1 12.8 20.2 19.8 67 66 A V E -i 43 0B 4 -25,-1.8 -23,-1.9 -2,-0.4 2,-0.5 -0.989 32.1-134.1-134.3 134.8 15.0 23.1 18.7 68 67 A R E -i 44 0B 12 -2,-0.4 -23,-0.2 -25,-0.2 2,-0.1 -0.773 25.2-149.1 -85.3 127.9 16.5 26.0 20.6 69 68 A R - 0 0 31 -25,-2.8 -1,-0.0 -2,-0.5 -53,-0.0 -0.320 20.6-114.5 -89.8 173.9 16.2 29.4 18.8 70 69 A I S S+ 0 0 11 -2,-0.1 2,-0.3 -25,-0.1 -25,-0.1 0.378 90.0 73.9 -97.9 6.5 18.5 32.4 19.0 71 70 A S S S- 0 0 0 1,-0.1 -25,-2.2 67,-0.1 -2,-0.2 -0.820 82.0-107.3-108.5 163.9 16.1 34.8 20.7 72 71 A G + 0 0 2 210,-0.7 209,-0.2 65,-0.4 2,-0.2 0.126 65.5 64.1 -76.2-173.6 15.0 34.8 24.4 73 72 A G S S- 0 0 12 207,-2.3 -28,-0.4 -28,-0.1 -26,-0.3 -0.538 76.6 -41.8 96.6-159.7 11.8 33.9 26.1 74 73 A G - 0 0 27 -2,-0.2 2,-0.2 1,-0.2 -28,-0.1 -0.129 67.0 -57.9-101.3-166.0 9.8 30.8 26.5 75 74 A A - 0 0 20 -31,-0.1 2,-0.4 -2,-0.1 -31,-0.2 -0.488 44.9-169.4 -84.1 138.7 8.6 27.7 24.7 76 75 A V E -J 43 0B 50 -33,-2.4 -33,-3.0 -2,-0.2 2,-0.5 -0.990 16.6-133.4-129.9 138.4 6.5 27.9 21.6 77 76 A Y E -J 42 0B 27 -2,-0.4 2,-0.4 -35,-0.2 -35,-0.2 -0.801 23.3-171.8 -90.2 125.7 4.6 25.3 19.6 78 77 A H E +J 41 0B 11 -37,-2.9 -37,-2.6 -2,-0.5 2,-0.3 -0.922 11.1 160.7-110.8 144.6 4.9 25.2 15.9 79 78 A D > - 0 0 16 -2,-0.4 3,-2.2 -39,-0.3 -41,-0.4 -0.845 59.1 -78.4-143.6-175.0 3.0 23.2 13.4 80 79 A L T 3 S+ 0 0 80 1,-0.3 -41,-0.1 -2,-0.3 115,-0.1 0.563 128.6 54.0 -65.9 -8.6 2.3 23.3 9.6 81 80 A N T 3 S+ 0 0 55 72,-0.1 72,-2.0 -43,-0.1 71,-1.8 0.126 86.3 94.7-110.5 18.1 -0.4 26.1 10.3 82 81 A N E < - D 0 151A 0 -3,-2.2 2,-0.7 -44,-0.3 -44,-0.5 -0.956 65.4-153.2-107.5 118.5 2.0 28.4 12.2 83 82 A L E - D 0 150A 0 67,-2.5 67,-3.1 -2,-0.6 2,-0.3 -0.867 7.1-155.0-103.3 114.8 3.5 30.9 9.8 84 83 A N E -CD 36 149A 5 -48,-3.1 -48,-2.2 -2,-0.7 2,-0.3 -0.618 7.5-163.5 -84.6 143.3 6.9 32.2 10.9 85 84 A Y E -CD 35 148A 1 63,-2.4 63,-2.0 -2,-0.3 2,-0.4 -0.954 4.7-163.9-126.5 151.2 8.2 35.6 9.7 86 85 A T E -CD 34 147A 0 -52,-2.4 -52,-1.8 -2,-0.3 2,-0.5 -0.990 5.8-177.4-137.0 124.1 11.7 37.1 9.7 87 86 A I E -CD 33 146A 1 59,-2.7 59,-2.7 -2,-0.4 2,-0.4 -0.953 11.0-178.6-123.5 108.6 12.6 40.8 9.4 88 87 A I E +CD 32 145A 0 -56,-3.0 -56,-2.6 -2,-0.5 2,-0.3 -0.890 5.2 169.9-111.3 137.4 16.3 41.5 9.3 89 88 A S E -CD 31 144A 6 55,-2.6 55,-3.1 -2,-0.4 -58,-0.2 -0.996 36.6-115.9-150.7 135.8 17.9 45.0 9.1 90 89 A K E - D 0 143A 105 -60,-2.5 2,-0.5 -2,-0.3 53,-0.3 -0.522 49.7-102.2 -58.0 134.4 21.2 46.8 9.3 91 90 A E + 0 0 94 51,-2.4 2,-0.3 -2,-0.2 -1,-0.1 -0.547 62.1 151.7 -67.4 115.0 21.1 49.1 12.3 92 91 A D > - 0 0 70 -2,-0.5 3,-1.5 3,-0.4 -2,-0.0 -0.918 42.5-150.0-154.1 119.6 20.6 52.6 10.7 93 92 A E T 3 S+ 0 0 193 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.800 99.6 54.8 -59.6 -33.1 18.8 55.5 12.3 94 93 A N T 3 S+ 0 0 88 1,-0.2 2,-0.3 2,-0.0 -1,-0.3 0.328 110.0 46.1 -88.6 7.9 17.7 56.8 8.9 95 94 A K < - 0 0 40 -3,-1.5 2,-0.5 -5,-0.1 -3,-0.4 -0.802 63.2-169.3-154.7 114.9 15.9 53.5 7.8 96 95 A A + 0 0 76 -2,-0.3 2,-0.4 -3,-0.1 -5,-0.1 -0.889 15.1 162.1-109.7 119.5 13.5 51.4 9.9 97 96 A F + 0 0 9 -2,-0.5 2,-0.2 -7,-0.1 -65,-0.1 -0.896 36.2 111.7-138.5 100.0 12.5 48.0 8.7 98 97 A D S > S- 0 0 42 -2,-0.4 4,-1.9 47,-0.1 3,-0.3 -0.735 81.5 -59.3-158.6-172.9 11.1 46.1 11.7 99 98 A F H > S+ 0 0 2 1,-0.2 4,-2.3 -2,-0.2 3,-0.3 0.923 127.5 55.4 -56.6 -50.5 8.0 44.6 13.3 100 99 A K H > S+ 0 0 62 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.874 109.7 46.4 -47.9 -44.3 6.3 47.9 13.4 101 100 A S H 4 S+ 0 0 27 -3,-0.3 3,-0.4 1,-0.2 -1,-0.2 0.846 113.1 48.7 -73.8 -31.1 6.8 48.3 9.6 102 101 A F H X S+ 0 0 2 -4,-1.9 4,-2.2 -3,-0.3 -2,-0.2 0.793 97.8 72.3 -70.1 -29.5 5.6 44.7 8.8 103 102 A S H X S+ 0 0 8 -4,-2.3 4,-2.7 1,-0.2 -1,-0.2 0.808 91.8 54.5 -63.5 -33.7 2.6 45.2 11.0 104 103 A T H X S+ 0 0 65 -4,-0.7 4,-2.8 -3,-0.4 -1,-0.2 0.956 107.4 49.5 -65.2 -53.5 0.9 47.5 8.5 105 104 A P H > S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 -2,-0.2 0.889 113.5 48.0 -47.6 -43.3 1.2 44.9 5.6 106 105 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.967 113.1 47.1 -63.1 -49.0 -0.3 42.3 8.0 107 106 A I H X S+ 0 0 33 -4,-2.7 4,-2.2 1,-0.2 10,-0.4 0.850 116.3 44.6 -59.2 -42.4 -3.2 44.6 9.0 108 107 A N H X S+ 0 0 64 -4,-2.8 4,-2.4 2,-0.2 -1,-0.2 0.894 109.7 53.0 -74.3 -45.2 -3.9 45.5 5.5 109 108 A T H X S+ 0 0 6 -4,-2.6 4,-1.1 -5,-0.2 -2,-0.2 0.954 114.4 45.6 -48.8 -51.3 -3.7 42.0 4.1 110 109 A L H <>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 3,-0.3 0.886 108.7 54.8 -64.3 -38.8 -6.2 41.0 6.8 111 110 A A H ><5S+ 0 0 58 -4,-2.2 3,-1.3 1,-0.3 -1,-0.2 0.865 104.2 54.7 -64.7 -36.8 -8.4 44.1 6.0 112 111 A Q H 3<5S+ 0 0 135 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.831 107.6 52.2 -55.7 -35.6 -8.6 42.9 2.4 113 112 A L T 3<5S- 0 0 35 -4,-1.1 78,-0.4 -3,-0.3 -1,-0.2 0.385 126.7-100.7 -86.4 5.2 -9.8 39.6 3.8 114 113 A G T < 5S+ 0 0 58 -3,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.671 84.6 122.6 84.0 21.6 -12.6 41.2 5.9 115 114 A V < - 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0 0 26 -3,-2.0 -25,-2.8 -25,-0.2 -1,-0.3 -0.554 69.3 -96.6 -75.4 143.8 33.1 39.3 41.6 297 296 A K B -O 270 0D 50 -27,-0.2 2,-2.3 -2,-0.2 -27,-0.3 -0.408 35.2-118.8 -52.8 130.6 32.8 38.7 45.3 298 297 A Y S S+ 0 0 39 -29,-2.1 2,-0.3 -2,-0.1 -1,-0.1 -0.453 77.8 109.7 -80.9 69.5 29.9 36.3 46.1 299 298 A E S >> S- 0 0 114 -2,-2.3 4,-2.4 1,-0.1 3,-0.6 -0.984 76.7-121.0-143.3 138.7 28.0 38.9 48.2 300 299 A R H 3> S+ 0 0 85 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.880 110.9 53.5 -47.9 -48.1 24.7 40.6 47.3 301 300 A E H 3> S+ 0 0 72 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 112.5 41.9 -57.8 -42.7 26.3 44.1 47.5 302 301 A D H <> S+ 0 0 69 -3,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.857 114.2 51.1 -77.9 -36.0 29.2 43.4 45.1 303 302 A V H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.936 111.7 48.1 -63.1 -47.6 27.0 41.5 42.7 304 303 A L H X S+ 0 0 40 -4,-2.7 4,-1.8 -5,-0.2 -2,-0.2 0.915 108.5 53.9 -57.5 -47.9 24.5 44.4 42.6 305 304 A K H < S+ 0 0 164 -4,-2.1 3,-0.2 1,-0.2 -1,-0.2 0.914 109.4 49.0 -53.6 -44.1 27.3 46.9 42.1 306 305 A A H >< S+ 0 0 13 -4,-1.9 3,-1.7 1,-0.2 -1,-0.2 0.899 108.1 53.7 -62.9 -40.4 28.6 44.9 39.1 307 306 A L H >< S+ 0 0 0 -4,-2.1 3,-1.3 1,-0.3 -1,-0.2 0.807 99.3 62.0 -68.7 -28.8 25.1 44.8 37.7 308 307 A K T 3< S+ 0 0 110 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.403 91.9 68.6 -76.0 3.0 24.8 48.6 37.9 309 308 A T T < S+ 0 0 100 -3,-1.7 2,-0.3 -4,-0.1 -1,-0.2 0.328 101.8 51.5 -98.0 5.2 27.7 48.8 35.4 310 309 A I S < S- 0 0 38 -3,-1.3 2,-1.1 -4,-0.1 3,-0.1 -0.942 92.6-100.4-138.0 157.9 25.5 47.4 32.6 311 310 A D > - 0 0 82 -2,-0.3 3,-1.6 1,-0.2 4,-0.3 -0.693 34.0-171.5 -77.0 99.3 22.2 48.0 30.9 312 311 A I G >> S+ 0 0 4 -2,-1.1 4,-2.7 1,-0.3 3,-1.8 0.776 76.4 70.4 -68.2 -26.4 20.1 45.3 32.5 313 312 A T G 34 S+ 0 0 88 1,-0.3 -30,-0.4 2,-0.2 -1,-0.3 0.694 89.6 62.0 -69.9 -16.5 17.2 46.0 30.2 314 313 A R G <4 S+ 0 0 65 -3,-1.6 -30,-2.2 -32,-0.1 -31,-0.3 0.708 117.8 28.1 -75.2 -19.7 19.1 44.5 27.3 315 314 A Y T <4 S+ 0 0 30 -3,-1.8 2,-0.4 -4,-0.3 -2,-0.2 0.732 128.8 27.5-114.0 -39.5 19.3 41.1 29.1 316 315 A F S >< S- 0 0 0 -4,-2.7 3,-1.5 3,-0.2 2,-0.2 -0.809 71.7-153.2-133.1 89.4 16.3 40.8 31.4 317 316 A A T 3 S+ 0 0 42 -36,-3.3 -36,-0.4 -2,-0.4 3,-0.1 -0.490 82.3 5.8 -67.2 127.2 13.2 42.7 30.3 318 317 A G T 3 S+ 0 0 63 -2,-0.2 2,-0.4 1,-0.2 -61,-0.3 0.478 106.6 104.4 79.5 6.8 11.0 43.6 33.3 319 318 A I < - 0 0 6 -3,-1.5 -1,-0.2 -62,-0.1 -3,-0.2 -0.978 63.3-133.0-123.2 132.8 13.4 42.3 35.9 320 319 A S > - 0 0 41 -2,-0.4 4,-2.7 1,-0.1 5,-0.1 -0.281 20.2-115.5 -82.8 163.8 15.5 44.6 38.1 321 320 A R H > S+ 0 0 61 2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.869 119.5 53.8 -61.3 -39.1 19.2 44.5 39.0 322 321 A E H > S+ 0 0 95 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.877 109.8 47.6 -62.0 -42.3 18.1 44.0 42.6 323 322 A E H > S+ 0 0 62 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.904 112.4 47.9 -67.1 -45.9 16.1 41.0 41.5 324 323 A I H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.934 109.8 53.4 -62.0 -43.2 18.9 39.5 39.4 325 324 A A H X S+ 0 0 1 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.889 107.6 52.0 -53.3 -42.4 21.3 40.0 42.3 326 325 A E H < S+ 0 0 45 -4,-1.6 -1,-0.2 2,-0.2 -2,-0.2 0.918 108.6 49.8 -64.5 -42.1 18.9 38.1 44.5 327 326 A A H < S+ 0 0 0 -4,-2.0 -65,-0.2 1,-0.2 -2,-0.2 0.917 114.3 46.4 -58.2 -42.7 18.8 35.2 42.0 328 327 A V H < S+ 0 0 0 -4,-2.5 2,-0.3 1,-0.2 -2,-0.2 0.907 126.1 9.6 -69.4 -42.7 22.6 35.2 41.9 329 328 A V < 0 0 5 -4,-2.7 -1,-0.2 -5,-0.2 -30,-0.1 -0.997 360.0 360.0-148.8 139.1 23.2 35.3 45.6 330 329 A G 0 0 73 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.622 360.0 360.0 -71.5 360.0 21.3 35.0 49.0