==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 03-JUN-10 3NBA . COMPND 2 MOLECULE: PHOSPHOPANTETHEINE ADENYLYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR T.J.WUBBEN,A.D.MESECAR . 624 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29985.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 442 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 91 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 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 . 0 0.0 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 . 4 0.6 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 . 31 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 12.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 212 34.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 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 0 0 2 3 5 2 0 8 0 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 0 1 11 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 . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 0 0 2 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 0 177 0, 0.0 27,-0.0 0, 0.0 29,-0.0 0.000 360.0 360.0 360.0 110.9 29.7 -57.2 -12.6 2 2 A T + 0 0 18 80,-0.1 28,-1.3 25,-0.1 2,-0.3 -0.251 360.0 166.5 -62.0 151.0 32.4 -54.5 -13.5 3 3 A G E -a 30 0A 4 26,-0.2 80,-0.6 25,-0.1 2,-0.3 -0.962 23.4-163.2-170.8 151.7 33.7 -52.2 -10.8 4 4 A A E -a 31 0A 0 26,-1.4 28,-2.0 -2,-0.3 2,-0.5 -0.995 16.8-137.3-139.5 144.5 36.2 -49.6 -9.6 5 5 A V E -ab 32 85A 0 79,-2.6 81,-2.3 -2,-0.3 28,-0.2 -0.886 8.6-155.2-101.2 128.7 37.3 -48.2 -6.3 6 6 A C E -a 33 0A 2 26,-1.7 28,-2.7 -2,-0.5 2,-0.2 -0.871 21.3-170.5 -98.3 96.5 38.0 -44.5 -6.1 7 7 A P E +a 34 0A 14 0, 0.0 2,-0.3 0, 0.0 28,-0.2 -0.608 24.5 113.4 -90.0 155.2 40.4 -44.0 -3.1 8 8 A G E -a 35 0A 25 26,-1.7 28,-2.8 -2,-0.2 -2,-0.0 -0.949 67.9 -99.3 171.1-176.8 41.4 -40.7 -1.5 9 9 A S - 0 0 57 -2,-0.3 4,-0.1 26,-0.2 29,-0.1 0.633 37.6-162.2-100.9 -19.9 41.2 -38.7 1.8 10 10 A F > + 0 0 9 1,-0.2 3,-0.7 2,-0.1 44,-0.1 0.840 15.7 177.7 39.0 52.0 38.4 -36.5 0.5 11 11 A D T 3 S- 0 0 4 1,-0.6 33,-0.3 33,-0.0 -1,-0.2 -0.729 85.0 -6.4-120.8 78.6 39.1 -33.9 3.3 12 12 A P T 3 S- 0 0 5 0, 0.0 -1,-0.6 0, 0.0 -2,-0.1 0.668 93.2-122.7 -99.6 177.7 36.9 -32.3 2.1 13 13 A V < - 0 0 0 -3,-0.7 2,-0.3 37,-0.2 113,-0.1 -0.374 32.2-158.2 -70.3 149.1 35.4 -33.5 -1.2 14 14 A T >> - 0 0 2 130,-0.2 4,-2.2 111,-0.1 3,-0.7 -0.819 36.4-103.5-122.5 163.9 35.7 -30.9 -4.0 15 15 A L H 3> S+ 0 0 40 128,-2.1 4,-1.7 -2,-0.3 129,-0.2 0.769 124.2 64.3 -54.5 -23.4 33.8 -30.4 -7.2 16 16 A G H 3> S+ 0 0 15 127,-0.6 4,-1.3 2,-0.2 -1,-0.2 0.916 103.8 43.8 -65.9 -41.8 36.9 -31.9 -8.6 17 17 A H H <> S+ 0 0 44 -3,-0.7 4,-2.9 1,-0.2 -2,-0.2 0.913 110.4 55.1 -67.7 -42.1 36.2 -35.2 -6.8 18 18 A V H X S+ 0 0 13 -4,-2.2 4,-2.5 1,-0.3 -1,-0.2 0.833 103.6 54.4 -63.5 -35.3 32.6 -35.1 -7.8 19 19 A D H X S+ 0 0 13 -4,-1.7 4,-2.5 -5,-0.2 -1,-0.3 0.937 111.2 46.6 -63.3 -40.7 33.4 -34.8 -11.4 20 20 A I H X S+ 0 0 17 -4,-1.3 4,-3.2 2,-0.2 5,-0.3 0.950 110.3 52.0 -66.5 -51.7 35.5 -37.9 -11.1 21 21 A F H X S+ 0 0 2 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.911 112.9 45.7 -44.5 -52.7 32.9 -39.8 -9.2 22 22 A E H X S+ 0 0 76 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.919 113.5 48.3 -60.3 -44.4 30.3 -39.0 -11.9 23 23 A R H < S+ 0 0 15 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.887 114.2 45.6 -71.1 -35.7 32.7 -39.9 -14.7 24 24 A A H >X S+ 0 0 0 -4,-3.2 3,-2.0 1,-0.2 4,-1.5 0.934 110.2 55.1 -67.3 -44.3 33.6 -43.2 -13.1 25 25 A A H 3< S+ 0 0 11 -4,-2.8 -2,-0.2 1,-0.3 -1,-0.2 0.789 100.3 60.7 -62.0 -29.5 30.0 -43.9 -12.3 26 26 A A T 3< S+ 0 0 68 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.653 114.2 33.2 -69.7 -15.2 29.1 -43.5 -16.0 27 27 A Q T <4 S+ 0 0 12 -3,-2.0 2,-0.3 -4,-0.3 -2,-0.2 0.593 109.2 58.8-122.1 -13.9 31.4 -46.4 -17.1 28 28 A F S < S- 0 0 5 -4,-1.5 -25,-0.1 1,-0.1 3,-0.1 -0.853 74.4-126.5-114.9 156.2 31.5 -49.0 -14.3 29 29 A D S S+ 0 0 53 -2,-0.3 2,-0.3 1,-0.2 -26,-0.2 0.954 97.0 11.3 -62.6 -52.0 28.6 -51.1 -12.9 30 30 A E E -a 3 0A 64 -28,-1.3 -26,-1.4 -3,-0.1 2,-0.4 -0.935 65.0-162.0-123.4 152.6 29.5 -50.0 -9.4 31 31 A V E -ac 4 64A 0 32,-1.9 34,-2.1 -2,-0.3 2,-0.6 -0.998 6.1-159.6-125.2 136.4 31.9 -47.4 -8.0 32 32 A V E -ac 5 65A 0 -28,-2.0 -26,-1.7 -2,-0.4 2,-0.6 -0.915 9.1-149.4-115.8 106.1 33.1 -47.5 -4.3 33 33 A V E -ac 6 66A 0 32,-2.4 34,-2.3 -2,-0.6 2,-0.7 -0.614 18.7-157.8 -70.0 116.5 34.4 -44.2 -2.9 34 34 A A E -ac 7 67A 2 -28,-2.7 -26,-1.7 -2,-0.6 2,-0.9 -0.880 6.7-156.4-105.5 112.9 37.1 -45.4 -0.4 35 35 A I E -ac 8 68A 0 32,-2.6 34,-2.1 -2,-0.7 2,-0.3 -0.783 18.8-146.5 -89.7 106.2 37.9 -42.9 2.3 36 36 A L E - c 0 69A 41 -28,-2.8 2,-0.4 -2,-0.9 34,-0.1 -0.596 5.6-130.3 -83.1 130.9 41.4 -43.8 3.5 37 37 A V - 0 0 60 32,-1.1 34,-0.2 -2,-0.3 3,-0.1 -0.579 15.1-165.7 -72.3 122.6 42.5 -43.3 7.0 38 38 A N - 0 0 88 -2,-0.4 5,-0.0 3,-0.3 -1,-0.0 -0.884 6.3-176.9-109.9 107.0 45.8 -41.5 7.6 39 39 A P S S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.718 85.3 48.8 -69.6 -23.0 46.8 -42.2 11.2 40 40 A A S S+ 0 0 92 1,-0.2 2,-0.8 -3,-0.1 -2,-0.1 0.911 105.5 59.2 -78.3 -48.7 49.9 -39.9 10.7 41 41 A K - 0 0 150 -4,-0.0 -3,-0.3 0, 0.0 2,-0.2 -0.756 69.3-158.3 -94.9 106.3 48.1 -36.9 9.1 42 42 A T - 0 0 137 -2,-0.8 2,-0.2 -3,-0.1 4,-0.1 -0.567 23.1-168.2 -71.0 144.9 45.4 -35.3 11.2 43 43 A G - 0 0 32 2,-0.2 -1,-0.0 -2,-0.2 0, 0.0 -0.692 33.6 -89.9-135.1-174.6 43.1 -33.3 8.9 44 44 A M S S+ 0 0 34 -33,-0.3 2,-0.3 -2,-0.2 -1,-0.0 0.905 103.3 28.5 -72.8 -43.2 40.3 -30.8 8.9 45 45 A F S S- 0 0 5 2,-0.0 2,-0.3 3,-0.0 -2,-0.2 -0.756 74.6-128.0-113.1 157.2 37.3 -33.2 9.1 46 46 A D >> - 0 0 116 -2,-0.3 4,-2.4 -4,-0.1 3,-0.9 -0.726 39.7 -91.1-101.5 166.4 36.8 -36.6 10.6 47 47 A L H 3> S+ 0 0 44 1,-0.3 4,-3.5 -2,-0.3 5,-0.4 0.791 121.4 54.7 -42.2 -51.6 35.3 -39.6 8.8 48 48 A D H 3> S+ 0 0 137 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.934 114.3 41.7 -55.3 -45.4 31.7 -39.1 9.7 49 49 A E H <> S+ 0 0 70 -3,-0.9 4,-2.5 2,-0.2 -1,-0.2 0.912 116.4 51.5 -64.2 -42.7 31.8 -35.6 8.3 50 50 A R H X S+ 0 0 19 -4,-2.4 4,-2.6 2,-0.2 3,-0.3 0.977 113.3 41.8 -57.1 -60.2 33.8 -36.8 5.4 51 51 A I H X S+ 0 0 34 -4,-3.5 4,-3.4 1,-0.2 5,-0.2 0.944 114.6 53.2 -52.6 -50.8 31.4 -39.6 4.4 52 52 A A H X S+ 0 0 29 -4,-2.7 4,-2.7 -5,-0.4 -1,-0.2 0.856 108.2 49.5 -54.3 -40.9 28.5 -37.4 5.0 53 53 A M H X S+ 0 0 0 -4,-2.5 4,-1.5 -3,-0.3 -1,-0.2 0.928 113.8 45.6 -68.9 -42.2 29.9 -34.7 2.7 54 54 A V H X S+ 0 0 0 -4,-2.6 4,-1.3 2,-0.2 3,-0.4 0.959 113.0 50.5 -61.9 -50.8 30.5 -37.3 -0.0 55 55 A K H >< S+ 0 0 131 -4,-3.4 3,-0.6 1,-0.2 -2,-0.2 0.908 110.8 49.1 -51.8 -47.1 27.0 -38.9 0.5 56 56 A E H 3< S+ 0 0 72 -4,-2.7 3,-0.5 -5,-0.2 -1,-0.2 0.820 114.5 45.3 -63.7 -29.6 25.3 -35.5 0.3 57 57 A S H 3< S+ 0 0 14 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.592 114.8 47.2 -90.7 -10.6 27.2 -34.6 -2.9 58 58 A T X< + 0 0 9 -4,-1.3 3,-1.4 -3,-0.6 -1,-0.2 -0.125 67.7 118.4-121.0 34.0 26.6 -37.9 -4.7 59 59 A T T 3 S+ 0 0 122 -3,-0.5 -1,-0.1 1,-0.3 -2,-0.1 0.812 73.2 61.6 -74.7 -26.7 22.9 -38.6 -4.2 60 60 A H T 3 S+ 0 0 98 -3,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.302 89.5 81.5 -78.3 7.1 22.3 -38.6 -7.9 61 61 A L X + 0 0 21 -3,-1.4 3,-0.9 1,-0.2 -1,-0.1 -0.822 50.4 173.7-119.6 93.6 24.7 -41.6 -8.3 62 62 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.898 78.9 52.4 -69.3 -39.6 22.9 -44.9 -7.5 63 63 A N T 3 S+ 0 0 45 -38,-0.1 -32,-1.9 -35,-0.1 2,-0.4 0.568 97.3 88.7 -73.0 -7.6 25.7 -47.3 -8.5 64 64 A L E < +c 31 0A 16 -3,-0.9 2,-0.3 -34,-0.2 -32,-0.2 -0.735 53.9 178.5 -94.2 139.2 28.1 -45.4 -6.2 65 65 A R E -c 32 0A 90 -34,-2.1 -32,-2.4 -2,-0.4 2,-0.4 -0.974 20.6-132.8-135.1 154.7 28.6 -46.2 -2.5 66 66 A V E +c 33 0A 27 -2,-0.3 2,-0.3 -34,-0.2 -32,-0.2 -0.881 30.8 162.4-114.4 142.0 30.8 -44.7 0.2 67 67 A Q E -c 34 0A 67 -34,-2.3 -32,-2.6 -2,-0.4 2,-0.4 -0.991 38.2-108.4-159.7 145.2 32.9 -46.7 2.5 68 68 A V E -c 35 0A 52 -2,-0.3 2,-0.3 -34,-0.2 -32,-0.2 -0.700 33.1-154.3 -86.9 133.1 35.9 -46.4 4.9 69 69 A G E -c 36 0A 0 -34,-2.1 -32,-1.1 -2,-0.4 2,-0.3 -0.753 10.8-174.1-102.5 153.9 39.2 -48.0 3.7 70 70 A H - 0 0 126 -2,-0.3 6,-0.1 2,-0.2 -34,-0.0 -0.986 51.1 -6.4-140.3 150.4 42.0 -49.3 5.9 71 71 A G S S+ 0 0 70 -2,-0.3 2,-0.3 -34,-0.2 -34,-0.0 -0.345 113.0 12.0 70.7-148.5 45.5 -50.7 5.1 72 72 A L >> - 0 0 92 1,-0.1 4,-2.3 2,-0.0 3,-0.8 -0.501 62.5-138.0 -73.2 125.9 46.5 -51.4 1.4 73 73 A V H 3> S+ 0 0 33 -2,-0.3 4,-2.4 1,-0.3 5,-0.2 0.921 106.2 54.7 -44.4 -49.3 44.3 -50.0 -1.2 74 74 A V H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.862 106.0 51.0 -60.1 -36.1 44.7 -53.3 -3.2 75 75 A D H <> S+ 0 0 79 -3,-0.8 4,-2.0 1,-0.2 -1,-0.2 0.913 111.4 48.9 -64.7 -41.4 43.5 -55.3 -0.2 76 76 A F H X S+ 0 0 17 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.903 111.2 49.4 -61.0 -40.4 40.5 -53.0 0.1 77 77 A V H ><>S+ 0 0 0 -4,-2.4 5,-2.2 -5,-0.2 3,-0.7 0.916 111.4 47.8 -70.5 -41.7 39.7 -53.3 -3.6 78 78 A R H ><5S+ 0 0 120 -4,-2.3 3,-2.1 1,-0.3 -1,-0.2 0.863 105.7 59.3 -66.9 -35.8 39.9 -57.1 -3.6 79 79 A S H 3<5S+ 0 0 90 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.726 102.3 54.2 -67.1 -21.3 37.7 -57.2 -0.5 80 80 A C T <<5S- 0 0 21 -4,-0.9 -1,-0.3 -3,-0.7 -2,-0.2 0.309 118.8-115.5 -84.4 6.1 35.1 -55.4 -2.6 81 81 A G T < 5S+ 0 0 70 -3,-2.1 2,-0.2 1,-0.2 -3,-0.2 0.820 79.1 122.7 59.6 31.8 35.4 -58.2 -5.2 82 82 A M < - 0 0 12 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.1 -0.697 51.8-161.3-116.6 168.0 36.8 -55.6 -7.6 83 83 A T + 0 0 65 -80,-0.6 29,-2.5 -2,-0.2 2,-0.3 0.069 62.1 77.1-135.1 28.9 40.0 -55.4 -9.5 84 84 A A E - d 0 112A 0 27,-0.2 -79,-2.6 -81,-0.2 2,-0.3 -0.999 50.9-158.5-146.1 140.9 40.3 -51.7 -10.6 85 85 A I E -bd 5 113A 2 27,-2.3 29,-3.4 -2,-0.3 2,-0.4 -0.881 9.7-157.3-111.8 147.8 41.2 -48.3 -9.1 86 86 A V E + d 0 114A 2 -81,-2.3 2,-0.3 -2,-0.3 29,-0.2 -0.994 19.3 166.5-127.9 125.6 40.1 -44.9 -10.6 87 87 A K E - d 0 115A 57 27,-2.1 29,-2.2 -2,-0.4 2,-0.2 -0.966 31.1-121.7-134.0 146.2 42.0 -41.7 -9.9 88 88 A G E - d 0 116A 36 -2,-0.3 2,-0.4 27,-0.2 29,-0.2 -0.522 21.1-154.2 -78.5 155.3 42.0 -38.2 -11.3 89 89 A L E + d 0 117A 1 27,-1.9 29,-2.1 -2,-0.2 3,-0.1 -0.988 18.0 177.1-133.4 126.2 45.2 -36.7 -12.8 90 90 A R + 0 0 104 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.816 68.2 6.8 -90.3 -36.8 45.9 -33.0 -13.0 91 91 A T S > S- 0 0 59 1,-0.1 4,-2.2 26,-0.0 -1,-0.2 -0.901 72.9-101.6-144.5 167.3 49.4 -33.0 -14.5 92 92 A G H > S+ 0 0 2 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.791 120.2 58.3 -57.8 -33.5 52.3 -35.1 -16.0 93 93 A T H > S+ 0 0 101 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.919 104.6 49.1 -61.9 -48.1 54.0 -34.9 -12.6 94 94 A D H > S+ 0 0 49 1,-0.2 4,-3.8 2,-0.2 5,-0.3 0.947 111.8 51.2 -56.1 -47.4 51.0 -36.5 -10.9 95 95 A F H X S+ 0 0 0 -4,-2.2 4,-3.3 1,-0.2 -2,-0.2 0.924 105.9 52.3 -57.3 -48.9 51.1 -39.2 -13.6 96 96 A E H X S+ 0 0 108 -4,-2.7 4,-0.9 1,-0.2 -1,-0.2 0.875 117.6 41.2 -55.6 -35.0 54.8 -39.9 -13.1 97 97 A Y H X S+ 0 0 146 -4,-1.9 4,-1.1 -3,-0.2 -2,-0.2 0.915 115.8 46.1 -81.2 -48.2 54.1 -40.4 -9.4 98 98 A E H X S+ 0 0 33 -4,-3.8 4,-2.5 1,-0.2 5,-0.2 0.834 104.2 67.4 -61.1 -31.0 50.8 -42.3 -9.7 99 99 A L H X S+ 0 0 21 -4,-3.3 4,-3.0 -5,-0.3 5,-0.3 0.929 98.4 49.3 -54.7 -48.9 52.4 -44.5 -12.3 100 100 A Q H X S+ 0 0 123 -4,-0.9 4,-2.2 -3,-0.2 -1,-0.2 0.933 112.7 46.4 -61.2 -43.5 54.8 -46.1 -9.8 101 101 A M H X S+ 0 0 81 -4,-1.1 4,-2.8 1,-0.2 -1,-0.2 0.871 113.0 51.0 -64.7 -39.3 52.0 -46.8 -7.3 102 102 A A H X S+ 0 0 7 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.920 110.9 46.5 -66.8 -42.6 49.9 -48.3 -10.1 103 103 A Q H X S+ 0 0 44 -4,-3.0 4,-2.2 2,-0.2 -2,-0.2 0.883 114.4 49.1 -69.4 -33.2 52.6 -50.5 -11.4 104 104 A M H X S+ 0 0 108 -4,-2.2 4,-2.7 -5,-0.3 5,-0.3 0.933 108.9 52.7 -66.5 -43.8 53.3 -51.6 -7.8 105 105 A N H X S+ 0 0 17 -4,-2.8 6,-1.2 1,-0.2 4,-1.1 0.857 111.3 46.1 -64.5 -35.0 49.6 -52.3 -7.3 106 106 A K H X S+ 0 0 78 -4,-2.2 4,-2.3 4,-0.2 -1,-0.2 0.924 112.1 52.9 -66.3 -45.0 49.5 -54.5 -10.4 107 107 A H H < S+ 0 0 157 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.1 0.971 117.1 34.0 -59.0 -56.7 52.6 -56.3 -9.3 108 108 A I H < S+ 0 0 73 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.673 138.8 9.2 -75.6 -16.4 51.5 -57.2 -5.9 109 109 A A H < S- 0 0 21 -4,-1.1 -3,-0.2 -5,-0.3 -2,-0.2 0.519 86.4-114.4-148.2 -3.2 47.8 -57.8 -6.5 110 110 A G < + 0 0 45 -4,-2.3 2,-0.5 1,-0.3 -4,-0.2 0.586 67.2 145.3 71.1 8.6 46.7 -57.8 -10.1 111 111 A V - 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0 0 37 -5,-2.0 2,-0.8 -6,-0.1 -1,-0.3 -0.449 59.2-111.8 -79.8 157.2 11.7 -88.1 -31.6 610 139 D D + 0 0 121 1,-0.1 3,-0.3 -2,-0.1 -1,-0.1 -0.787 42.9 161.2 -98.3 106.4 15.2 -87.9 -33.1 611 140 D V >> + 0 0 12 -2,-0.8 3,-2.0 1,-0.2 4,-0.8 0.197 40.7 116.5-102.2 18.7 16.0 -84.4 -34.5 612 141 D S G >4 + 0 0 48 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.798 68.8 54.1 -66.6 -34.3 19.7 -85.1 -34.5 613 142 D E G 34 S+ 0 0 163 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.440 108.6 53.4 -77.4 1.4 20.2 -84.8 -38.3 614 143 D L G <4 S+ 0 0 32 -3,-2.0 -128,-2.6 2,-0.1 -127,-0.4 0.599 105.1 56.1-107.8 -19.1 18.6 -81.4 -38.1 615 144 D L S << S- 0 0 5 -4,-0.8 -130,-0.2 -3,-0.6 2,-0.1 -0.853 89.2-102.8-116.1 151.4 20.9 -79.9 -35.3 616 145 D P >> - 0 0 13 0, 0.0 3,-3.0 0, 0.0 4,-1.7 -0.410 36.4-108.4 -73.6 152.5 24.6 -79.5 -35.2 617 146 D E H 3> S+ 0 0 96 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.838 116.9 63.8 -45.3 -49.7 26.6 -81.9 -33.0 618 147 D P H 34 S+ 0 0 21 0, 0.0 -1,-0.3 0, 0.0 4,-0.3 0.572 111.0 39.6 -49.4 -14.7 27.4 -79.2 -30.3 619 148 D V H <> S+ 0 0 0 -3,-3.0 4,-1.5 2,-0.1 -2,-0.2 0.689 110.9 55.4-105.8 -32.5 23.6 -79.0 -29.7 620 149 D N H X S+ 0 0 14 -4,-1.7 4,-2.3 2,-0.2 5,-0.2 0.918 107.0 53.3 -62.1 -41.4 22.9 -82.7 -30.0 621 150 D R H X S+ 0 0 111 -4,-3.1 4,-1.1 1,-0.2 -1,-0.2 0.878 110.3 45.6 -60.5 -43.1 25.5 -83.2 -27.2 622 151 D R H 4 S+ 0 0 52 -4,-0.3 -1,-0.2 -5,-0.3 -2,-0.2 0.769 111.7 54.8 -72.9 -23.4 23.8 -80.7 -25.0 623 152 D L H >< S+ 0 0 27 -4,-1.5 3,-0.7 1,-0.2 4,-0.4 0.893 98.1 58.7 -76.6 -42.3 20.4 -82.4 -25.8 624 153 D R H >< S+ 0 0 141 -4,-2.3 2,-1.8 1,-0.3 3,-1.7 0.942 102.1 58.5 -52.1 -49.1 21.3 -85.9 -24.8 625 154 D D T 3< S+ 0 0 129 -4,-1.1 -1,-0.3 1,-0.2 -2,-0.1 -0.346 93.7 65.5 -82.9 54.5 22.1 -84.6 -21.3 626 155 D R T < 0 0 122 -2,-1.8 -1,-0.2 -3,-0.7 -2,-0.2 0.258 360.0 360.0-140.4 -10.8 18.6 -83.2 -20.7 627 156 D L < 0 0 185 -3,-1.7 -1,-0.1 -4,-0.4 -21,-0.0 -0.666 360.0 360.0-132.6 360.0 16.7 -86.6 -20.7