==== 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 HYDROLASE 17-SEP-02 1MQQ . COMPND 2 MOLECULE: ALPHA-D-GLUCURONIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR G.GOLAN,D.SHALLOM,A.TEPLITSKY,G.ZAIDE,S.SHULAMI,T.BAASOV,V.S . 675 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24627.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 452 67.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 8.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 4.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 43 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 78 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 202 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 4 1 1 0 2 0 0 0 3 2 0 0 1 1 1 0 1 0 0 0 1 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 0 0 3 5 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 0 PARALLEL BRIDGES PER LADDER . 5 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 1 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 4 A G 0 0 110 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -21.6 51.0 33.0 141.3 2 5 A Y - 0 0 65 446,-0.1 446,-0.2 447,-0.0 444,-0.0 -0.954 360.0 -89.6-147.3 164.4 47.5 32.0 140.0 3 6 A E - 0 0 29 444,-2.8 3,-0.1 -2,-0.3 5,-0.0 -0.373 21.5-135.2 -77.4 150.2 45.8 29.9 137.2 4 7 A P > - 0 0 72 0, 0.0 3,-2.3 0, 0.0 2,-0.2 0.534 36.9-160.6 -75.1 -3.2 44.8 31.5 134.0 5 8 A C T 3 - 0 0 5 1,-0.3 3,-0.2 2,-0.1 444,-0.0 -0.429 67.9 -11.5 55.1-125.1 41.5 29.6 134.3 6 9 A W T 3 S+ 0 0 2 1,-0.2 2,-0.4 -2,-0.2 3,-0.3 0.360 124.2 78.8 -88.0 4.6 39.8 29.3 130.9 7 10 A L < + 0 0 10 -3,-2.3 -1,-0.2 1,-0.2 -2,-0.1 -0.437 51.6 133.0-108.3 56.8 42.1 31.8 129.2 8 11 A R - 0 0 54 -2,-0.4 -1,-0.2 475,-0.4 3,-0.1 0.849 43.1-162.3 -77.4 -33.5 45.0 29.4 128.8 9 12 A Y - 0 0 3 -3,-0.3 3,-0.1 1,-0.2 -2,-0.1 0.946 21.0-157.3 51.2 48.4 45.7 30.3 125.2 10 13 A E - 0 0 108 473,-0.2 -1,-0.2 1,-0.1 -2,-0.0 -0.356 22.3 -97.5 -66.1 140.5 47.6 27.0 124.9 11 14 A R - 0 0 114 -3,-0.1 35,-0.2 1,-0.1 36,-0.2 -0.275 41.2-136.3 -56.6 131.5 50.2 26.8 122.1 12 15 A K - 0 0 42 34,-2.8 -1,-0.1 1,-0.1 5,-0.1 -0.529 18.2-107.1 -84.7 160.5 48.8 25.1 119.0 13 16 A D > - 0 0 90 -2,-0.2 3,-1.4 1,-0.1 -1,-0.1 -0.172 43.1 -90.8 -73.1-179.9 50.6 22.5 116.9 14 17 A Q T 3 S+ 0 0 137 1,-0.3 3,-0.3 2,-0.1 -1,-0.1 0.531 123.4 58.4 -71.8 -8.2 52.0 23.3 113.5 15 18 A Y T 3 S+ 0 0 212 1,-0.2 -1,-0.3 0, 0.0 -2,-0.0 0.239 102.4 53.5-102.9 6.5 48.7 22.2 111.8 16 19 A S S < S+ 0 0 58 -3,-1.4 2,-0.2 2,-0.1 -1,-0.2 -0.046 80.7 123.2-133.5 33.6 46.5 24.6 113.6 17 20 A R - 0 0 72 -3,-0.3 2,-0.3 -5,-0.1 30,-0.1 -0.547 45.8-142.9 -97.9 162.2 48.2 28.0 113.0 18 21 A L - 0 0 38 -2,-0.2 2,-0.7 25,-0.1 -2,-0.1 -0.919 10.6-135.0-119.5 147.9 47.0 31.3 111.5 19 22 A R + 0 0 183 -2,-0.3 2,-0.3 44,-0.0 80,-0.1 -0.900 38.0 149.8-108.4 111.3 48.8 33.8 109.3 20 23 A F + 0 0 12 -2,-0.7 43,-0.2 1,-0.1 30,-0.1 -0.999 23.0 180.0-135.3 140.6 48.3 37.4 110.2 21 24 A E + 0 0 66 41,-2.9 31,-2.1 -2,-0.3 2,-0.4 0.702 68.4 31.7-108.0 -22.9 50.7 40.3 109.7 22 25 A E E -ab 52 63A 24 40,-1.7 42,-2.2 29,-0.3 2,-0.5 -0.989 50.7-153.4-140.1 146.7 48.7 43.2 111.2 23 26 A I E -ab 53 64A 1 29,-2.8 31,-2.7 -2,-0.4 2,-0.8 -0.993 23.5-149.5-108.1 123.3 46.1 44.2 113.7 24 27 A V E -ab 54 65A 0 40,-2.8 42,-3.3 -2,-0.5 2,-0.8 -0.839 13.5-172.9 -95.2 104.3 44.2 47.3 112.6 25 28 A A E - b 0 66A 0 29,-2.7 42,-0.2 -2,-0.8 40,-0.1 -0.860 7.0-173.6 -99.3 106.0 43.1 49.2 115.7 26 29 A K + 0 0 52 40,-2.5 2,-0.3 -2,-0.8 -1,-0.1 0.611 69.4 37.3 -75.1 -12.1 40.8 52.1 114.6 27 30 A R - 0 0 76 39,-0.3 39,-0.0 2,-0.1 44,-0.0 -0.892 58.5-154.3-133.6 167.9 40.6 53.6 118.0 28 31 A T + 0 0 90 -2,-0.3 -1,-0.0 4,-0.1 -2,-0.0 0.162 46.3 134.3-128.9 24.3 42.9 54.2 120.9 29 32 A S S > S- 0 0 22 1,-0.1 4,-2.6 4,-0.0 5,-0.2 -0.332 72.7-102.9 -64.8 156.0 40.5 54.4 123.9 30 33 A P H > S+ 0 0 82 0, 0.0 4,-2.3 0, 0.0 5,-0.1 0.855 123.0 53.0 -49.2 -38.6 41.5 52.4 127.0 31 34 A I H > S+ 0 0 31 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.933 110.5 46.4 -66.0 -43.8 39.0 49.6 126.1 32 35 A F H > S+ 0 0 0 1,-0.2 4,-3.3 -3,-0.2 5,-0.3 0.925 111.0 53.2 -63.9 -38.9 40.4 49.3 122.6 33 36 A Q H X S+ 0 0 94 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.889 109.6 47.7 -64.5 -37.7 43.9 49.2 124.1 34 37 A A H X S+ 0 0 1 -4,-2.3 4,-2.0 190,-0.2 -1,-0.2 0.911 112.2 50.5 -67.7 -40.9 42.8 46.4 126.4 35 38 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.905 111.2 47.1 -60.5 -50.8 41.2 44.6 123.4 36 39 A V H X S+ 0 0 5 -4,-3.3 4,-3.0 1,-0.2 5,-0.2 0.941 111.7 51.8 -54.8 -46.1 44.4 44.9 121.3 37 40 A E H X S+ 0 0 77 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.902 109.3 49.1 -60.7 -38.4 46.5 43.7 124.2 38 41 A E H X S+ 0 0 2 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.859 111.6 50.0 -69.6 -37.3 44.3 40.6 124.7 39 42 A L H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 5,-0.3 0.942 111.4 47.6 -68.3 -42.2 44.5 39.8 121.0 40 43 A Q H X S+ 0 0 58 -4,-3.0 4,-2.2 -5,-0.2 5,-0.2 0.924 113.4 49.4 -60.5 -43.2 48.3 40.2 121.0 41 44 A K H X S+ 0 0 90 -4,-2.3 4,-2.5 -5,-0.2 -2,-0.2 0.936 114.5 42.9 -59.8 -50.2 48.5 38.0 124.1 42 45 A G H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.4 0.896 115.5 48.3 -69.3 -37.8 46.3 35.2 122.7 43 46 A L H X>S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 6,-1.1 0.895 113.5 47.0 -70.8 -37.1 47.8 35.2 119.3 44 47 A R H X5S+ 0 0 89 -4,-2.2 4,-1.2 -5,-0.3 -2,-0.2 0.943 117.5 42.8 -66.2 -45.2 51.4 35.1 120.6 45 48 A S H <5S+ 0 0 43 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.924 127.2 28.5 -72.0 -43.3 50.5 32.4 123.1 46 49 A M H <5S+ 0 0 0 -4,-2.8 -34,-2.8 -35,-0.2 -3,-0.2 0.878 136.0 24.4 -77.3 -44.7 48.4 30.2 120.7 47 50 A M H <5S- 0 0 5 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.472 89.6-129.6-109.7 -8.3 49.9 31.0 117.3 48 51 A E << + 0 0 108 -4,-1.2 2,-0.3 -5,-0.6 -4,-0.2 0.897 67.2 126.1 58.1 37.3 53.4 32.2 118.1 49 52 A I - 0 0 35 -6,-1.1 -1,-0.2 -9,-0.1 -2,-0.2 -0.939 46.7-163.5-123.2 148.3 52.8 35.2 115.9 50 53 A E - 0 0 136 -2,-0.3 -10,-0.1 -30,-0.1 -9,-0.0 -0.567 15.4-167.8-130.7 78.0 53.2 38.9 116.8 51 54 A P - 0 0 8 0, 0.0 -29,-0.3 0, 0.0 2,-0.3 -0.227 29.4-106.7 -57.3 150.5 51.4 41.0 114.1 52 55 A Q E -a 22 0A 134 -31,-2.1 -29,-2.8 1,-0.0 2,-0.5 -0.566 27.2-123.2 -82.1 139.6 52.1 44.7 114.2 53 56 A V E +a 23 0A 48 -2,-0.3 2,-0.3 -31,-0.2 -29,-0.2 -0.755 41.7 164.1 -85.4 128.0 49.5 47.1 115.5 54 57 A V E -a 24 0A 23 -31,-2.7 -29,-2.7 -2,-0.5 3,-0.1 -0.860 37.5-142.1-135.9 165.7 48.5 49.7 113.0 55 58 A Q S S+ 0 0 89 -2,-0.3 2,-0.3 -31,-0.2 -31,-0.1 0.584 84.9 50.8-120.6 10.5 45.6 52.1 112.7 56 59 A E S S- 0 0 133 0, 0.0 -1,-0.2 0, 0.0 -31,-0.1 -0.997 90.9-107.4-135.5 139.9 45.0 52.0 109.0 57 60 A V - 0 0 40 -2,-0.3 2,-0.6 -33,-0.1 -2,-0.0 -0.332 17.5-141.5 -72.5 144.9 44.6 48.9 106.9 58 61 A N > - 0 0 65 1,-0.1 3,-2.3 3,-0.1 -36,-0.1 -0.932 16.6-143.9 -97.9 117.3 47.4 47.7 104.6 59 62 A E T 3 S+ 0 0 144 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.645 96.0 44.1 -69.4 -10.1 45.4 46.4 101.6 60 63 A T T 3 S+ 0 0 112 37,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.308 95.2 98.0-110.0 10.9 47.9 43.6 100.9 61 64 A A S < S- 0 0 5 -3,-2.3 2,-0.5 37,-0.1 -3,-0.1 -0.759 76.6-121.6-101.6 141.6 48.4 42.5 104.5 62 65 A N + 0 0 26 -2,-0.4 -41,-2.9 36,-0.1 -40,-1.7 -0.692 55.6 166.7 -71.3 128.4 46.7 39.6 106.2 63 66 A S E -bc 22 100A 1 36,-2.0 38,-2.1 -2,-0.5 2,-0.5 -0.960 47.9-133.8-147.5 160.5 44.9 41.3 109.1 64 67 A I E -bc 23 101A 1 -42,-2.2 -40,-2.8 -2,-0.3 2,-0.5 -0.990 32.0-152.9-109.8 127.2 42.5 41.5 112.0 65 68 A W E -bc 24 102A 20 36,-3.1 38,-3.1 -2,-0.5 2,-0.5 -0.887 10.0-169.9-106.5 127.5 40.5 44.7 111.9 66 69 A L E +bc 25 103A 0 -42,-3.3 -40,-2.5 -2,-0.5 2,-0.3 -0.970 29.9 114.3-120.1 121.2 39.0 46.2 115.1 67 70 A G E - c 0 104A 0 36,-2.1 38,-2.1 -2,-0.5 2,-0.2 -0.991 54.4-103.1-167.8 169.5 36.6 49.0 115.0 68 71 A T E > - c 0 105A 9 -2,-0.3 3,-1.7 36,-0.2 4,-0.4 -0.517 50.4 -92.5 -93.8 175.8 33.1 50.4 115.6 69 72 A L G > S+ 0 0 21 36,-1.0 3,-2.0 1,-0.3 37,-0.1 0.881 125.1 57.1 -51.3 -44.7 30.5 51.0 112.9 70 73 A E G 3 S+ 0 0 171 1,-0.3 -1,-0.3 36,-0.2 36,-0.0 0.606 102.3 56.0 -72.2 -7.3 31.6 54.6 112.5 71 74 A D G < S+ 0 0 37 -3,-1.7 -1,-0.3 3,-0.0 2,-0.2 0.528 86.2 107.4 -95.2 -4.2 35.2 53.5 111.7 72 75 A E < - 0 0 25 -3,-2.0 3,-0.2 -4,-0.4 -3,-0.0 -0.506 59.1-153.9 -78.4 136.9 34.1 51.3 108.8 73 76 A E S S+ 0 0 170 1,-0.3 2,-0.5 -2,-0.2 -1,-0.2 0.994 95.6 24.3 -62.5 -57.3 34.7 52.2 105.2 74 77 A F S S- 0 0 110 -3,-0.1 2,-0.9 0, 0.0 -1,-0.3 -0.932 76.9-149.7-108.5 120.8 31.7 50.1 104.2 75 78 A E - 0 0 114 -2,-0.5 -6,-0.0 -3,-0.2 -5,-0.0 -0.822 24.2-154.3 -91.8 103.4 29.0 49.4 106.8 76 79 A R > - 0 0 111 -2,-0.9 4,-1.8 1,-0.1 -4,-0.0 -0.171 24.6-105.2 -73.6 159.9 27.6 46.0 105.8 77 80 A P H > S+ 0 0 109 0, 0.0 4,-0.8 0, 0.0 -1,-0.1 0.803 113.0 56.6 -62.7 -33.1 24.1 44.7 106.5 78 81 A L H >4 S+ 0 0 49 1,-0.2 3,-2.0 2,-0.2 4,-0.3 0.996 113.3 37.4 -63.5 -61.5 25.0 42.3 109.3 79 82 A E H >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.789 109.3 67.3 -58.5 -28.4 26.7 44.9 111.5 80 83 A G H 3< S+ 0 0 36 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.749 93.7 58.4 -67.1 -20.2 24.0 47.3 110.4 81 84 A T T << S+ 0 0 79 -3,-2.0 -1,-0.3 -4,-0.8 -2,-0.2 0.594 78.8 114.8 -83.9 -6.2 21.4 45.2 112.3 82 85 A L < + 0 0 3 -3,-1.5 7,-0.0 -4,-0.3 54,-0.0 -0.333 28.9 162.7 -61.9 141.5 23.2 45.6 115.7 83 86 A V + 0 0 98 1,-0.1 -1,-0.2 -2,-0.0 53,-0.0 0.587 48.0 85.1-127.7 -31.5 21.1 47.5 118.2 84 87 A H S > S- 0 0 77 1,-0.1 3,-2.0 4,-0.1 22,-0.3 -0.571 74.8-133.4 -78.6 134.1 22.7 46.7 121.6 85 88 A P T 3 S+ 0 0 75 0, 0.0 22,-0.6 0, 0.0 25,-0.6 0.772 106.7 46.5 -53.6 -31.5 25.7 48.8 122.6 86 89 A E T 3 S+ 0 0 28 20,-0.2 27,-0.1 23,-0.1 2,-0.1 0.347 91.0 113.3-100.0 10.5 27.7 45.8 123.6 87 90 A G < + 0 0 0 -3,-2.0 19,-2.7 49,-0.1 20,-0.6 -0.291 41.6 178.4 -74.1 158.7 26.9 43.9 120.4 88 91 A Y E -DE 105 135A 4 47,-1.9 47,-2.5 17,-0.3 2,-0.4 -0.958 21.4-139.1-154.3 167.4 29.5 43.0 117.8 89 92 A V E -DE 104 134A 0 15,-1.9 15,-3.0 -2,-0.3 2,-0.5 -0.979 8.6-162.8-130.6 140.1 29.9 41.2 114.5 90 93 A I E +DE 103 133A 0 43,-2.3 43,-3.1 -2,-0.4 2,-0.4 -0.998 22.6 163.2-120.0 122.7 32.8 39.0 113.5 91 94 A R E -DE 102 132A 41 11,-2.3 11,-3.0 -2,-0.5 2,-0.4 -0.997 34.0-132.5-144.5 143.8 33.1 38.2 109.8 92 95 A S E -D 101 0A 7 39,-2.3 9,-0.2 -2,-0.4 2,-0.0 -0.758 37.6-108.9 -86.7 135.6 35.8 37.0 107.5 93 96 A D - 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0 0 10 -296,-2.3 -294,-0.2 -2,-0.5 -54,-0.1 -0.067 25.4-165.0 -52.8 138.7 31.3 35.8 143.6 442 445 A N + 0 0 3 -56,-0.1 2,-0.2 -55,-0.1 -1,-0.1 0.090 55.8 105.7-106.4 20.1 33.0 32.4 144.2 443 446 A I + 0 0 5 8,-0.1 2,-0.3 7,-0.1 -284,-0.3 -0.589 33.8 154.5-104.1 168.0 36.6 33.6 144.0 444 447 A G - 0 0 0 5,-1.5 -284,-0.2 -285,-0.3 -282,-0.2 -0.886 60.5 -68.1-169.2-174.7 39.3 34.3 146.6 445 448 A S S S+ 0 0 48 -284,-2.0 -285,-0.2 -2,-0.3 -283,-0.1 0.425 84.2 122.7 -75.4 -0.4 43.1 34.4 146.8 446 449 A D S > S- 0 0 43 -287,-2.6 3,-2.5 3,-0.2 -2,-0.3 -0.357 75.4-118.1 -54.7 142.4 43.5 30.6 146.3 447 450 A P T 3 S+ 0 0 80 0, 0.0 -444,-2.8 0, 0.0 -1,-0.1 0.813 117.9 50.4 -55.8 -30.8 45.8 30.2 143.2 448 451 A N T 3 S- 0 0 11 -446,-0.2 2,-1.7 3,-0.1 -2,-0.1 0.308 104.2-139.1 -92.0 14.2 43.0 28.3 141.4 449 452 A W S < S+ 0 0 4 -3,-2.5 -5,-1.5 1,-0.2 -3,-0.2 -0.086 87.6 52.5 66.4 -32.5 40.6 31.3 142.3 450 453 A T S S- 0 0 2 -2,-1.7 2,-1.8 -7,-0.2 -1,-0.2 0.305 98.0-122.4-119.1 8.2 37.5 29.2 143.2 451 454 A G S S+ 0 0 3 -292,-0.3 2,-0.5 -7,-0.1 -3,-0.1 -0.481 100.6 57.8 85.4 -70.4 38.8 26.7 145.8 452 455 A H S > S- 0 0 1 -2,-1.8 3,-1.4 1,-0.1 4,-0.4 -0.880 84.8-139.1 -90.3 124.3 37.7 23.7 143.7 453 456 A T G > S+ 0 0 1 -2,-0.5 3,-1.5 1,-0.3 4,-0.2 0.877 104.0 53.4 -51.1 -38.8 39.4 23.8 140.3 454 457 A L G > S+ 0 0 1 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.656 90.6 74.6 -77.3 -12.5 36.1 22.7 138.7 455 458 A A G X> S+ 0 0 1 -3,-1.4 3,-1.4 1,-0.3 4,-0.9 0.674 75.2 80.2 -73.8 -13.3 34.2 25.5 140.3 456 459 A Q H <> S+ 0 0 1 -3,-1.5 4,-2.5 -4,-0.4 3,-0.5 0.861 82.8 66.6 -53.7 -31.0 35.8 27.8 137.8 457 460 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 1,-0.2 -1,-0.2 0.754 94.3 56.6 -60.2 -26.5 33.1 26.4 135.5 458 461 A N H <> S+ 0 0 1 -3,-1.4 4,-1.5 -4,-0.2 -1,-0.2 0.885 108.1 44.2 -78.3 -33.8 30.5 28.2 137.6 459 462 A L H X S+ 0 0 5 -4,-0.9 4,-1.9 -3,-0.5 -2,-0.2 0.931 116.8 47.8 -73.4 -45.8 32.0 31.7 137.2 460 463 A Y H X S+ 0 0 3 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.962 115.1 44.9 -52.5 -54.3 32.5 31.0 133.5 461 464 A G H X S+ 0 0 0 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.773 105.6 59.6 -70.1 -26.0 28.9 29.7 133.1 462 465 A F H X S+ 0 0 1 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.958 109.4 45.7 -59.7 -48.9 27.4 32.5 135.1 463 466 A G H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.905 111.8 50.1 -63.2 -45.1 28.8 34.9 132.6 464 467 A R H X S+ 0 0 15 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.936 112.9 46.1 -62.6 -45.5 27.7 32.9 129.6 465 468 A L H < S+ 0 0 2 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.895 109.6 54.5 -65.0 -34.8 24.2 32.6 130.8 466 469 A A H < S+ 0 0 0 -4,-2.3 -327,-0.9 -5,-0.2 -328,-0.3 0.893 111.6 45.7 -66.6 -34.3 24.0 36.3 131.7 467 470 A W H < S+ 0 0 9 -4,-2.1 -329,-2.6 1,-0.3 -2,-0.2 0.919 139.1 0.3 -69.0 -47.1 25.1 37.0 128.1 468 471 A N >< - 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0 0 16 -4,-1.6 -1,-0.3 -5,-0.7 -2,-0.1 -0.364 36.2 -67.5 98.4-176.7 42.0 20.7 126.2 487 490 A D + 0 0 132 -2,-0.1 -1,-0.2 -4,-0.1 -5,-0.1 0.418 68.3 136.9-112.6 11.2 40.3 18.8 123.5 488 491 A D > - 0 0 58 -3,-0.3 4,-2.9 1,-0.2 5,-0.2 -0.288 55.0-136.2 -49.8 127.4 41.0 15.1 124.2 489 492 A S H > S+ 0 0 100 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.782 101.6 51.8 -72.4 -18.7 37.6 13.6 123.7 490 493 A Q H > S+ 0 0 72 2,-0.2 4,-2.5 3,-0.2 5,-0.2 0.894 112.0 46.6 -77.1 -44.1 37.8 11.4 126.8 491 494 A V H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.4 0.952 114.8 47.7 -57.7 -48.8 38.7 14.4 128.9 492 495 A V H X S+ 0 0 18 -4,-2.9 4,-2.1 1,-0.2 5,-0.3 0.959 115.4 42.6 -60.8 -50.6 35.9 16.5 127.4 493 496 A E H X S+ 0 0 104 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.917 116.1 50.2 -64.8 -39.7 33.2 13.8 127.7 494 497 A T H X S+ 0 0 2 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.954 114.4 39.9 -67.3 -52.6 34.3 12.9 131.2 495 498 A I H X S+ 0 0 0 -4,-2.6 4,-3.1 -5,-0.2 5,-0.3 0.879 115.3 53.0 -67.5 -35.3 34.5 16.3 132.8 496 499 A S H X S+ 0 0 15 -4,-2.1 4,-2.8 -5,-0.4 -1,-0.2 0.930 110.0 48.9 -63.0 -39.7 31.3 17.5 131.0 497 500 A W H X S+ 0 0 80 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.933 111.1 49.4 -62.3 -46.2 29.6 14.4 132.4 498 501 A M H X S+ 0 0 0 -4,-2.5 4,-1.5 2,-0.2 3,-0.3 0.960 114.5 45.2 -57.7 -51.7 30.9 15.2 135.9 499 502 A L H >X S+ 0 0 1 -4,-3.1 3,-0.7 1,-0.2 4,-0.6 0.960 113.1 48.4 -56.9 -51.5 29.8 18.8 135.7 500 503 A L H 3< S+ 0 0 55 -4,-2.8 4,-0.3 -5,-0.3 -1,-0.2 0.760 118.5 38.7 -68.5 -21.5 26.4 18.1 134.3 501 504 A S H 3X S+ 0 0 26 -4,-1.8 4,-1.5 -3,-0.3 -1,-0.3 0.638 93.4 89.1 -99.7 -9.6 25.5 15.4 136.8 502 505 A S H S+ 0 0 103 -4,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.860 111.2 53.4 -58.0 -37.8 21.7 16.2 141.1 505 508 A I H X S+ 0 0 7 -4,-1.5 4,-1.1 2,-0.2 -2,-0.2 0.949 110.9 44.7 -67.8 -47.7 24.3 14.0 142.9 506 509 A Y H >< S+ 0 0 5 -4,-2.5 3,-0.6 -109,-0.2 4,-0.5 0.919 112.9 51.3 -65.3 -42.7 24.7 16.5 145.7 507 510 A E H >< S+ 0 0 8 -4,-2.9 3,-1.4 1,-0.2 -1,-0.2 0.909 102.0 64.0 -56.3 -38.2 20.9 17.0 146.0 508 511 A N H 3< S+ 0 0 19 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.856 110.4 34.3 -59.6 -37.1 20.5 13.3 146.2 509 512 A Y T << S+ 0 0 0 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.296 117.6 56.4-102.6 12.6 22.4 13.0 149.5 510 513 A T S < S- 0 0 3 -3,-1.4 -3,-0.1 -4,-0.5 8,-0.1 0.096 107.7 -12.0-114.9-133.0 21.3 16.3 151.1 511 514 A S S S- 0 0 3 6,-0.2 3,-0.5 1,-0.1 -1,-0.3 -0.480 74.1-123.8 -74.7 139.3 17.8 17.7 151.8 512 515 A P > - 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