==== 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 OXIDOREDUCTASE 18-JUN-09 3HWR . COMPND 2 MOLECULE: 2-DEHYDROPANTOATE 2-REDUCTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RALSTONIA EUTROPHA; . AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) . 597 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25006.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 465 77.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 11.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 6.4 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 50 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 220 36.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.7 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 2 0 0 2 4 2 3 3 2 0 0 0 0 0 4 0 0 0 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 4 4 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 . 0 0 0 2 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 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 X 0 0 76 0, 0.0 24,-1.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 152.3 53.7 45.6 -3.0 2 2 A K E -a 25 0A 19 65,-0.2 67,-2.1 22,-0.1 68,-1.6 -0.728 360.0-171.8 -86.8 128.1 55.1 44.5 -6.4 3 3 A V E -ab 26 70A 2 22,-2.7 24,-2.0 -2,-0.4 2,-0.4 -0.976 11.7-164.2-127.3 132.4 57.5 47.1 -7.9 4 4 A A E -ab 27 71A 0 66,-2.5 68,-2.8 -2,-0.4 2,-0.6 -0.906 8.5-153.2-112.9 139.5 59.1 47.3 -11.4 5 5 A I E -ab 28 72A 0 22,-2.6 24,-3.3 -2,-0.4 2,-0.8 -0.952 10.9-158.0-113.8 109.2 62.1 49.6 -12.2 6 6 A X E S+ab 29 73A 16 66,-2.4 68,-2.6 -2,-0.6 69,-0.2 -0.812 79.4 14.8 -90.7 110.4 62.1 50.5 -15.9 7 7 A G S S- 0 0 21 22,-1.9 2,-1.8 -2,-0.8 5,-0.5 0.897 79.1-156.7 90.2 57.7 65.6 51.5 -17.0 8 8 A A + 0 0 3 21,-2.1 23,-0.3 -3,-0.5 -1,-0.1 -0.509 45.1 124.4 -71.4 82.6 67.6 50.3 -14.0 9 9 A G S > S- 0 0 24 -2,-1.8 4,-2.4 65,-0.3 5,-0.2 -0.040 81.9 -41.3-108.6-141.2 70.6 52.6 -14.3 10 10 A A H > S+ 0 0 27 2,-0.2 4,-1.2 3,-0.2 118,-0.2 0.906 141.4 32.0 -57.5 -53.2 72.0 54.9 -11.6 11 11 A V H > S+ 0 0 37 63,-0.2 4,-1.9 2,-0.2 5,-0.5 0.948 119.7 52.9 -71.3 -52.2 68.6 56.3 -10.2 12 12 A G H > S+ 0 0 0 -5,-0.5 4,-1.9 62,-0.4 5,-0.2 0.868 111.4 45.7 -52.9 -43.1 66.6 53.1 -10.9 13 13 A C H X S+ 0 0 7 -4,-2.4 4,-1.8 3,-0.2 -1,-0.2 0.847 112.8 49.7 -72.7 -35.2 69.1 50.9 -9.0 14 14 A Y H X S+ 0 0 10 -4,-1.2 4,-2.1 -5,-0.2 5,-0.2 1.000 119.7 33.7 -63.9 -64.7 69.4 53.2 -6.0 15 15 A Y H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.897 123.3 46.8 -58.0 -47.5 65.6 53.7 -5.3 16 16 A G H X S+ 0 0 0 -4,-1.9 4,-2.3 -5,-0.5 -1,-0.2 0.868 111.6 53.2 -61.5 -37.3 64.8 50.2 -6.5 17 17 A G H X S+ 0 0 0 -4,-1.8 4,-1.9 -5,-0.2 -2,-0.2 0.837 106.9 50.1 -67.3 -38.8 67.6 48.8 -4.4 18 18 A X H X S+ 0 0 8 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.898 112.8 47.8 -65.1 -44.2 66.4 50.5 -1.2 19 19 A L H <>S+ 0 0 2 -4,-1.8 5,-2.3 2,-0.2 -2,-0.2 0.905 113.9 45.9 -63.3 -43.9 62.9 49.1 -1.7 20 20 A A H ><5S+ 0 0 16 -4,-2.3 3,-0.8 1,-0.2 -1,-0.2 0.841 113.0 51.0 -66.9 -36.6 64.2 45.6 -2.4 21 21 A R H 3<5S+ 0 0 100 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.822 105.9 56.3 -66.6 -35.3 66.5 45.9 0.6 22 22 A A T 3<5S- 0 0 54 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.417 130.4 -91.6 -80.3 0.9 63.5 47.0 2.7 23 23 A G T < 5S+ 0 0 67 -3,-0.8 -3,-0.2 1,-0.3 2,-0.2 0.539 80.1 133.9 105.0 8.0 61.6 43.8 1.8 24 24 A H < - 0 0 48 -5,-2.3 2,-1.0 1,-0.0 -1,-0.3 -0.520 63.4-109.1 -87.0 157.5 59.6 44.6 -1.3 25 25 A E E +a 2 0A 153 -24,-1.0 -22,-2.7 -2,-0.2 2,-0.4 -0.781 49.6 176.0 -86.1 99.4 59.4 42.5 -4.5 26 26 A V E -a 3 0A 6 -2,-1.0 31,-1.7 -24,-0.2 2,-0.4 -0.902 18.6-168.9-114.2 133.7 61.4 44.5 -7.0 27 27 A I E -ac 4 57A 45 -24,-2.0 -22,-2.6 -2,-0.4 2,-0.6 -0.985 13.1-147.7-121.6 128.9 62.4 43.6 -10.6 28 28 A L E -ac 5 58A 2 29,-2.4 31,-2.8 -2,-0.4 2,-1.1 -0.847 3.1-156.2 -98.6 117.9 64.9 45.7 -12.5 29 29 A I E +ac 6 59A 9 -24,-3.3 -21,-2.1 -2,-0.6 -22,-1.9 -0.834 41.5 153.5 -90.9 97.1 64.5 46.1 -16.3 30 30 A A - 0 0 11 29,-2.1 -21,-0.1 -2,-1.1 28,-0.0 -0.667 50.0 -83.9-118.3 173.8 68.2 46.8 -17.1 31 31 A R >> - 0 0 181 -23,-0.3 4,-2.3 -2,-0.2 3,-1.0 -0.420 47.3-106.4 -73.0 156.8 70.5 46.4 -20.0 32 32 A P H 3> S+ 0 0 66 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.848 116.5 68.7 -55.0 -39.6 72.2 42.9 -20.4 33 33 A Q H 34 S+ 0 0 78 1,-0.2 4,-0.5 2,-0.2 -3,-0.0 0.891 114.5 29.3 -41.0 -47.7 75.6 44.3 -19.2 34 34 A H H X> S+ 0 0 34 -3,-1.0 4,-2.3 2,-0.2 3,-0.6 0.878 112.1 63.6 -85.5 -43.0 73.9 44.7 -15.7 35 35 A V H 3X S+ 0 0 24 -4,-2.3 4,-2.8 1,-0.3 -2,-0.2 0.854 105.0 48.1 -50.6 -41.6 71.3 41.8 -15.8 36 36 A Q H 3X S+ 0 0 140 -4,-2.4 4,-0.6 1,-0.2 -1,-0.3 0.793 111.9 50.2 -72.0 -29.4 74.1 39.2 -16.0 37 37 A A H <>>S+ 0 0 18 -3,-0.6 4,-2.6 -4,-0.5 5,-0.5 0.829 114.9 43.0 -74.5 -36.9 75.9 40.9 -13.1 38 38 A I H X5S+ 0 0 10 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.934 111.7 52.4 -75.7 -49.0 72.8 41.0 -11.0 39 39 A E H <5S+ 0 0 88 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.725 119.1 40.6 -58.4 -21.2 71.7 37.4 -11.9 40 40 A A H <5S- 0 0 77 -4,-0.6 -2,-0.2 -5,-0.2 -1,-0.2 0.917 139.4 -0.7 -91.6 -61.2 75.3 36.4 -10.8 41 41 A T H <5S- 0 0 109 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.390 99.5-117.6-115.8 1.9 76.2 38.4 -7.6 42 42 A G << - 0 0 12 -4,-1.8 2,-0.4 -5,-0.5 -1,-0.2 -0.100 51.9 -41.8 83.0 171.7 73.1 40.5 -7.0 43 43 A L E -D 54 0A 0 11,-2.2 11,-3.2 -5,-0.1 2,-0.7 -0.613 53.7-141.8 -75.2 126.1 72.8 44.3 -7.0 44 44 A R E -De 53 134A 96 89,-2.7 91,-2.9 -2,-0.4 2,-0.7 -0.804 17.6-169.7 -89.3 116.8 75.6 46.0 -5.2 45 45 A L E +De 52 135A 0 7,-3.6 7,-1.4 -2,-0.7 2,-0.6 -0.870 6.4 179.9-114.8 97.4 74.2 48.9 -3.3 46 46 A E E +De 51 136A 47 89,-2.4 91,-3.2 -2,-0.7 2,-0.2 -0.887 5.4 168.2-105.2 116.3 77.0 51.1 -2.0 47 47 A T - 0 0 19 3,-2.6 91,-0.1 -2,-0.6 -2,-0.0 -0.678 52.8-104.4-112.4 169.7 76.0 54.3 0.1 48 48 A Q S S+ 0 0 126 -2,-0.2 3,-0.1 89,-0.2 90,-0.1 0.529 125.0 47.5 -74.7 -0.8 78.4 56.5 2.2 49 49 A S S S- 0 0 104 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.682 124.6 -2.4-106.0 -32.2 76.7 54.7 5.2 50 50 A F - 0 0 43 2,-0.0 -3,-2.6 -5,-0.0 2,-0.3 -0.930 51.3-139.8-151.4 173.4 76.9 51.0 4.0 51 51 A D E +D 46 0A 73 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.935 35.3 159.8-143.8 120.5 77.9 48.5 1.2 52 52 A E E -D 45 0A 74 -7,-1.4 -7,-3.6 -2,-0.3 2,-0.5 -0.994 42.1-129.2-148.9 151.0 75.7 45.5 0.4 53 53 A Q E -D 44 0A 101 -2,-0.3 2,-0.5 -9,-0.2 -9,-0.2 -0.872 33.1-161.6 -96.2 123.9 74.7 42.8 -2.2 54 54 A V E -D 43 0A 11 -11,-3.2 -11,-2.2 -2,-0.5 2,-0.8 -0.953 17.3-131.4-115.8 122.2 70.9 42.9 -2.5 55 55 A K + 0 0 101 -2,-0.5 2,-0.3 -13,-0.2 -16,-0.1 -0.668 46.3 152.6 -74.5 108.8 69.0 39.9 -4.0 56 56 A V - 0 0 21 -2,-0.8 2,-0.2 -18,-0.1 -29,-0.2 -0.960 46.4-110.9-133.3 151.5 66.7 41.6 -6.6 57 57 A S E -c 27 0A 71 -31,-1.7 -29,-2.4 -2,-0.3 2,-0.3 -0.550 37.5-174.5 -78.5 150.0 65.2 40.2 -9.8 58 58 A A E +c 28 0A 25 -31,-0.2 2,-0.3 -2,-0.2 -29,-0.2 -0.989 9.4 162.0-145.6 150.2 66.6 41.7 -13.1 59 59 A S E -c 29 0A 32 -31,-2.8 -29,-2.1 -2,-0.3 -24,-0.1 -0.963 37.4-142.0-159.7 164.1 65.6 41.3 -16.7 60 60 A S S S+ 0 0 53 -2,-0.3 -31,-0.1 -31,-0.2 -1,-0.0 0.393 77.4 98.2-111.1 -3.3 66.0 42.9 -20.2 61 61 A D > - 0 0 90 1,-0.1 3,-2.1 2,-0.0 4,-0.1 -0.777 65.0-153.5 -86.2 113.7 62.5 42.0 -21.3 62 62 A P G > S+ 0 0 30 0, 0.0 3,-1.1 0, 0.0 -1,-0.1 0.647 90.3 76.5 -67.4 -9.8 60.4 45.2 -20.7 63 63 A S G > + 0 0 55 1,-0.2 3,-1.5 2,-0.1 24,-0.1 0.510 69.9 87.7 -71.5 -7.2 57.4 42.8 -20.4 64 64 A A G < + 0 0 24 -3,-2.1 -1,-0.2 1,-0.3 23,-0.0 0.590 65.6 81.2 -69.5 -11.2 58.8 42.0 -16.9 65 65 A V G X + 0 0 0 -3,-1.1 3,-1.9 -4,-0.1 27,-0.5 0.580 66.4 132.0 -67.1 -10.8 56.7 45.0 -15.6 66 66 A Q T < S+ 0 0 150 -3,-1.5 25,-0.2 1,-0.3 24,-0.1 -0.128 73.5 7.0 -43.5 130.9 53.7 42.5 -15.7 67 67 A G T 3 S+ 0 0 45 23,-0.5 2,-0.3 1,-0.2 -1,-0.3 0.608 89.8 143.6 69.2 13.8 51.7 42.6 -12.4 68 68 A A < - 0 0 4 -3,-1.9 24,-0.3 1,-0.1 -1,-0.2 -0.695 37.9-163.8 -87.1 138.6 53.6 45.6 -10.8 69 69 A D S S+ 0 0 66 -67,-2.1 27,-2.0 -2,-0.3 2,-0.4 0.681 83.6 34.5 -86.6 -27.1 51.4 48.0 -8.7 70 70 A L E -bf 3 96A 3 -68,-1.6 -66,-2.5 25,-0.2 2,-0.5 -0.999 66.7-170.2-134.4 128.0 54.2 50.6 -8.9 71 71 A V E -bf 4 97A 0 25,-3.0 27,-3.0 -2,-0.4 2,-0.7 -0.987 10.3-155.7-119.2 119.4 56.6 51.3 -11.8 72 72 A L E -bf 5 98A 0 -68,-2.8 -66,-2.4 -2,-0.5 2,-0.8 -0.885 12.6-157.5 -94.2 115.6 59.6 53.6 -11.3 73 73 A F E +bf 6 99A 0 25,-3.3 27,-2.4 -2,-0.7 -66,-0.2 -0.868 25.6 160.0-100.6 109.1 60.4 54.9 -14.8 74 74 A C + 0 0 17 -68,-2.6 -62,-0.4 -2,-0.8 -65,-0.3 -0.111 20.8 127.1-128.4 31.7 64.0 56.0 -14.7 75 75 A V - 0 0 19 -69,-0.2 2,-0.1 1,-0.1 5,-0.1 -0.436 69.1 -92.1 -84.2 163.2 65.3 56.1 -18.2 76 76 A K > - 0 0 76 -2,-0.1 3,-1.9 1,-0.1 4,-0.3 -0.435 41.7-106.8 -67.8 154.9 66.9 59.2 -19.7 77 77 A S G > S+ 0 0 6 1,-0.3 3,-1.2 25,-0.2 4,-0.4 0.791 117.1 68.3 -54.8 -32.9 64.5 61.6 -21.5 78 78 A T G 3 S+ 0 0 66 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.763 107.8 39.2 -55.1 -32.6 65.8 60.5 -24.9 79 79 A D G <> S+ 0 0 60 -3,-1.9 4,-2.7 1,-0.1 5,-0.4 0.325 81.2 105.2-104.1 3.5 64.3 57.1 -24.2 80 80 A T H <> S+ 0 0 2 -3,-1.2 4,-2.5 -4,-0.3 5,-0.2 0.918 86.5 42.2 -52.6 -49.0 60.9 57.9 -22.6 81 81 A Q H > S+ 0 0 112 -4,-0.4 4,-2.2 2,-0.2 5,-0.2 0.931 117.5 44.0 -65.6 -51.7 58.8 57.1 -25.7 82 82 A S H > S+ 0 0 71 -4,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.940 118.4 44.8 -59.0 -49.8 60.6 53.9 -26.8 83 83 A A H X S+ 0 0 8 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.898 112.7 51.5 -63.7 -40.3 60.8 52.6 -23.2 84 84 A A H X S+ 0 0 0 -4,-2.5 4,-1.0 -5,-0.4 -1,-0.2 0.891 113.1 44.2 -63.5 -39.9 57.1 53.5 -22.5 85 85 A L H < S+ 0 0 79 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.807 108.1 60.4 -75.4 -29.7 55.9 51.7 -25.7 86 86 A A H < S+ 0 0 37 -4,-2.0 4,-0.2 1,-0.2 -2,-0.2 0.903 115.9 31.8 -60.1 -44.7 58.2 48.7 -24.8 87 87 A X H X S+ 0 0 0 -4,-1.7 4,-1.5 1,-0.1 3,-0.2 0.541 94.3 99.1 -90.6 -10.5 56.3 48.2 -21.5 88 88 A K T < S+ 0 0 82 -4,-1.0 -1,-0.1 1,-0.2 3,-0.1 0.825 83.3 42.6 -49.7 -50.0 52.8 49.4 -22.6 89 89 A P T 4 S+ 0 0 105 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.902 118.0 46.8 -69.3 -33.8 51.1 46.0 -23.3 90 90 A A T 4 S+ 0 0 23 -4,-0.2 -23,-0.5 -3,-0.2 -2,-0.2 0.678 86.7 109.4 -75.3 -23.4 52.5 44.3 -20.2 91 91 A L S < S- 0 0 4 -4,-1.5 -25,-0.1 -25,-0.2 -28,-0.0 -0.361 74.5-116.3 -67.3 126.1 51.7 47.1 -17.8 92 92 A A > - 0 0 25 -27,-0.5 3,-0.6 -24,-0.3 -1,-0.1 -0.247 20.7-128.6 -54.7 149.5 49.0 46.5 -15.2 93 93 A K T 3 S+ 0 0 165 1,-0.2 24,-0.3 23,-0.1 -1,-0.1 0.829 108.2 45.0 -75.3 -31.2 46.0 48.9 -15.7 94 94 A S T 3 S+ 0 0 99 22,-0.1 -1,-0.2 -26,-0.1 -2,-0.1 0.334 88.5 126.0 -91.1 1.2 45.9 50.0 -12.1 95 95 A A < - 0 0 1 -3,-0.6 22,-0.5 -27,-0.1 2,-0.5 -0.280 57.6-135.9 -62.0 144.2 49.7 50.4 -12.0 96 96 A L E -fg 70 117A 1 -27,-2.0 -25,-3.0 20,-0.1 2,-0.6 -0.949 14.5-153.8-103.8 123.6 51.1 53.8 -10.9 97 97 A V E -fg 71 118A 0 20,-2.7 22,-2.5 -2,-0.5 2,-0.5 -0.901 7.5-163.9-101.1 114.1 53.9 55.0 -13.1 98 98 A L E -fg 72 119A 0 -27,-3.0 -25,-3.3 -2,-0.6 2,-0.9 -0.883 11.7-144.9 -98.5 127.0 56.4 57.4 -11.4 99 99 A S E +fg 73 120A 5 20,-2.7 22,-1.7 -2,-0.5 2,-0.9 -0.818 18.4 179.6 -91.0 106.9 58.7 59.4 -13.6 100 100 A L E + g 0 121A 3 -27,-2.4 2,-0.3 -2,-0.9 22,-0.1 -0.815 45.2 111.1-105.0 79.7 62.0 59.7 -11.7 101 101 A Q - 0 0 10 -2,-0.9 2,-0.3 20,-0.6 22,-0.3 -0.940 66.8-112.8-146.5 167.5 63.6 61.7 -14.5 102 102 A N S S+ 0 0 46 -2,-0.3 -25,-0.2 20,-0.1 2,-0.2 -0.802 71.6 65.6-103.6 150.6 65.0 65.2 -15.3 103 103 A G S S- 0 0 7 -2,-0.3 -2,-0.1 72,-0.3 161,-0.1 -0.514 77.2-108.7 120.8 172.8 63.3 67.3 -17.9 104 104 A V S S+ 0 0 23 159,-0.3 4,-0.2 -2,-0.2 -1,-0.1 0.409 104.6 56.3-118.0 4.1 59.9 69.0 -18.0 105 105 A E S > S+ 0 0 29 158,-0.1 4,-2.0 2,-0.1 5,-0.2 0.384 76.1 91.0-116.4 -2.7 58.2 66.8 -20.7 106 106 A N H > S+ 0 0 9 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.963 88.1 45.1 -63.3 -54.0 58.4 63.3 -19.4 107 107 A A H > S+ 0 0 12 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.898 116.1 48.3 -58.0 -42.9 55.2 63.0 -17.5 108 108 A D H > S+ 0 0 99 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.882 111.9 49.6 -64.1 -40.0 53.3 64.6 -20.4 109 109 A T H X S+ 0 0 38 -4,-2.0 4,-1.2 2,-0.2 3,-0.3 0.954 111.9 48.4 -62.3 -49.3 54.9 62.3 -22.9 110 110 A L H X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 3,-0.4 0.885 111.0 50.3 -57.7 -42.1 54.0 59.3 -20.7 111 111 A R H < S+ 0 0 99 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.804 106.2 56.4 -69.4 -26.0 50.4 60.5 -20.4 112 112 A S H < S+ 0 0 91 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.807 118.7 32.0 -72.5 -28.3 50.2 60.9 -24.1 113 113 A L H < S+ 0 0 34 -4,-1.2 2,-0.3 -3,-0.4 -2,-0.2 0.706 116.8 53.9-100.5 -27.5 51.2 57.2 -24.6 114 114 A L < - 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0 0 20 -3,-0.1 3,-1.2 -29,-0.1 6,-0.1 -0.860 37.8-111.9-130.9 165.6 48.6 60.6 -6.4 149 149 A S T 3 S+ 0 0 92 -2,-0.3 -1,-0.0 1,-0.3 -53,-0.0 0.741 118.2 64.8 -67.5 -25.5 45.5 58.5 -5.8 150 150 A H T > S- 0 0 69 1,-0.2 3,-1.2 2,-0.1 4,-0.4 0.640 89.2-179.1 -70.8 -15.4 47.8 56.4 -3.5 151 151 A G T X> - 0 0 32 -3,-1.2 3,-0.9 1,-0.2 4,-0.7 -0.120 57.4 -11.4 56.2-140.9 48.1 59.6 -1.3 152 152 A A H 3> S+ 0 0 82 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.646 123.7 75.9 -66.2 -18.8 50.2 59.6 1.9 153 153 A N H <> S+ 0 0 59 -3,-1.2 4,-1.3 1,-0.2 -1,-0.2 0.881 92.1 54.2 -60.9 -38.6 50.5 55.8 1.7 154 154 A L H <> S+ 0 0 8 -3,-0.9 4,-1.7 -4,-0.4 3,-0.3 0.927 111.0 43.3 -61.4 -48.4 53.1 56.2 -1.1 155 155 A A H X S+ 0 0 23 -4,-0.7 4,-2.2 1,-0.2 -1,-0.2 0.839 110.7 55.8 -69.1 -34.1 55.3 58.5 0.9 156 156 A A H X S+ 0 0 65 -4,-2.1 4,-1.3 2,-0.2 -1,-0.2 0.766 107.2 50.5 -67.7 -29.4 55.1 56.4 4.1 157 157 A I H X S+ 0 0 52 -4,-1.3 4,-0.8 -3,-0.3 -2,-0.2 0.891 112.6 45.3 -74.8 -43.8 56.3 53.3 2.2 158 158 A F H <>S+ 0 0 1 -4,-1.7 5,-2.5 2,-0.2 3,-0.5 0.869 110.3 53.5 -65.5 -41.6 59.3 55.2 0.7 159 159 A A H ><5S+ 0 0 55 -4,-2.2 3,-1.9 1,-0.2 -1,-0.2 0.909 104.2 57.4 -60.3 -42.0 60.2 56.8 4.1 160 160 A A H 3<5S+ 0 0 86 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 105.1 51.4 -57.5 -32.1 60.2 53.3 5.7 161 161 A A T 3<5S- 0 0 6 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.302 128.7 -96.2 -89.8 8.1 62.9 52.2 3.1 162 162 A G T < 5S+ 0 0 46 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.729 89.5 122.2 84.3 23.4 65.1 55.2 4.0 163 163 A V < - 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0 0 90 -3,-1.3 -49,-2.7 -6,-0.1 2,-0.3 -0.625 47.6-161.8 -88.5 134.7 88.4 73.9 -44.8 546 246 B S - 0 0 32 -2,-0.3 -60,-0.1 -51,-0.3 -2,-0.1 -0.802 30.9 -98.0-109.0 159.7 88.8 74.3 -41.0 547 247 B S > - 0 0 0 -53,-0.3 4,-1.9 -2,-0.3 5,-0.1 -0.307 19.8-116.8 -81.7 159.5 89.5 77.7 -39.5 548 248 B S H > S+ 0 0 53 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.907 120.1 54.7 -54.5 -47.0 92.8 79.3 -38.5 549 249 B T H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.889 106.5 51.9 -55.0 -41.1 91.5 79.3 -34.9 550 250 B A H > S+ 0 0 1 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.896 110.5 47.5 -61.9 -40.5 90.8 75.6 -35.2 551 251 B Q H X S+ 0 0 84 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.876 110.2 53.2 -71.5 -37.9 94.4 75.0 -36.4 552 252 B D H <>S+ 0 0 17 -4,-2.8 5,-2.5 2,-0.2 4,-0.4 0.954 111.8 44.4 -59.7 -52.7 95.7 77.2 -33.5 553 253 B L H ><5S+ 0 0 6 -4,-2.5 3,-1.0 1,-0.2 -2,-0.2 0.877 109.6 55.5 -63.4 -37.1 93.8 75.1 -30.9 554 254 B A H 3<5S+ 0 0 69 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.883 114.7 41.5 -60.2 -34.2 94.8 71.8 -32.5 555 255 B R T 3<5S- 0 0 151 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.297 115.1-111.9 -95.3 4.0 98.5 73.0 -32.1 556 256 B G T < 5S+ 0 0 52 -3,-1.0 2,-0.2 -4,-0.4 -3,-0.2 0.749 71.1 138.4 70.6 24.9 98.2 74.5 -28.6 557 257 B K < - 0 0 59 -5,-2.5 2,-0.4 -6,-0.2 -1,-0.2 -0.644 61.0-102.0-100.6 158.2 98.7 78.0 -29.8 558 258 B R - 0 0 129 -2,-0.2 -180,-0.1 1,-0.1 2,-0.1 -0.637 40.9-143.2 -80.7 130.9 96.9 81.2 -28.7 559 259 B S - 0 0 1 -2,-0.4 3,-0.3 30,-0.1 -1,-0.1 -0.264 21.5-113.7 -86.8 177.4 94.2 82.2 -31.2 560 260 B E S > S+ 0 0 28 1,-0.2 3,-2.5 2,-0.1 4,-0.3 0.045 73.4 126.5 -95.9 22.3 93.1 85.7 -32.3 561 261 B I G > > + 0 0 1 1,-0.3 5,-2.4 2,-0.2 3,-1.4 0.785 64.4 63.8 -55.5 -31.1 89.6 85.1 -30.7 562 262 B D G 3 5S+ 0 0 30 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.696 107.9 43.3 -66.0 -16.0 89.9 88.3 -28.7 563 263 B H G < 5S+ 0 0 39 -3,-2.5 -159,-0.3 3,-0.2 -1,-0.3 0.273 119.2 42.4-111.8 5.6 89.9 90.1 -32.0 564 264 B L T X>5S- 0 0 5 -3,-1.4 4,-1.5 -4,-0.3 3,-0.8 0.410 135.0 -1.3-112.3-103.2 87.1 88.1 -33.7 565 265 B N H 3>5S+ 0 0 0 1,-0.3 4,-1.9 2,-0.2 -3,-0.2 0.781 131.9 62.1 -64.1 -27.4 84.1 87.3 -31.6 566 266 B G H 3> S+ 0 0 1 -3,-0.8 4,-2.8 -6,-0.4 5,-0.3 0.937 109.1 48.7 -61.8 -47.4 85.8 92.4 -30.5 568 268 B I H X S+ 0 0 0 -4,-1.5 4,-2.9 1,-0.2 5,-0.2 0.899 112.9 49.4 -60.0 -39.4 82.0 92.1 -31.2 569 269 B V H X S+ 0 0 13 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.944 113.0 44.4 -63.2 -52.5 81.5 91.3 -27.5 570 270 B R H X S+ 0 0 112 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.904 118.8 44.2 -58.9 -44.2 83.5 94.2 -26.2 571 271 B R H X S+ 0 0 48 -4,-2.8 4,-1.4 -5,-0.2 -2,-0.2 0.920 112.7 49.8 -71.3 -43.3 82.0 96.6 -28.7 572 272 B G H X>S+ 0 0 0 -4,-2.9 5,-2.6 -5,-0.3 4,-1.0 0.918 110.6 50.5 -61.1 -45.9 78.4 95.4 -28.3 573 273 B D H ><5S+ 0 0 81 -4,-2.6 3,-0.9 1,-0.2 -1,-0.2 0.930 110.2 50.5 -58.2 -45.6 78.6 95.7 -24.5 574 274 B A H 3<5S+ 0 0 86 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.739 116.1 42.3 -61.2 -27.0 80.0 99.3 -24.9 575 275 B L H 3<5S- 0 0 67 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.2 0.489 113.2-111.1-101.3 -4.8 77.1 100.1 -27.2 576 276 B G T <<5S+ 0 0 66 -4,-1.0 -3,-0.2 -3,-0.9 -4,-0.1 0.728 71.4 139.0 79.6 23.9 74.2 98.4 -25.4 577 277 B I < - 0 0 31 -5,-2.6 -1,-0.3 -6,-0.2 -2,-0.2 -0.881 57.4-119.0-105.0 123.5 73.7 95.8 -28.1 578 278 B P + 0 0 103 0, 0.0 3,-0.1 0, 0.0 -5,-0.0 -0.462 33.8 174.1 -62.2 133.5 73.1 92.2 -26.9 579 279 B V > + 0 0 0 -2,-0.2 4,-2.0 1,-0.1 5,-0.1 -0.309 22.4 140.4-134.5 49.3 75.9 89.9 -28.1 580 280 B P H > S+ 0 0 13 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.827 71.7 47.1 -66.4 -39.1 75.0 86.5 -26.5 581 281 B A H > S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 5,-0.2 0.922 115.8 47.1 -67.5 -46.1 75.8 84.1 -29.3 582 282 B N H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.868 110.4 53.8 -60.5 -36.2 79.2 85.8 -29.9 583 283 B R H X S+ 0 0 15 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.860 106.9 49.8 -70.6 -39.0 79.9 85.8 -26.1 584 284 B V H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.904 112.2 48.1 -64.9 -42.0 79.4 82.0 -25.8 585 285 B L H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.918 114.3 46.3 -66.2 -40.4 81.7 81.4 -28.8 586 286 B H H X S+ 0 0 10 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.940 113.8 47.1 -65.7 -50.9 84.4 83.7 -27.4 587 287 B A H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.867 111.9 52.0 -57.8 -41.6 84.2 82.3 -23.8 588 288 B L H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.916 109.3 47.5 -66.5 -43.7 84.3 78.7 -25.1 589 289 B V H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.907 113.5 49.4 -62.7 -40.4 87.4 79.2 -27.2 590 290 B R H X S+ 0 0 32 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.843 108.2 52.7 -68.7 -33.6 89.2 81.0 -24.3 591 291 B L H X S+ 0 0 6 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.899 112.2 45.4 -66.6 -42.0 88.3 78.2 -21.9 592 292 B I H X S+ 0 0 30 -4,-1.8 4,-2.1 2,-0.2 3,-0.4 0.925 112.5 51.2 -66.9 -45.9 89.8 75.6 -24.2 593 293 B E H X S+ 0 0 10 -4,-2.6 4,-1.2 1,-0.2 -2,-0.2 0.842 111.2 49.0 -56.0 -40.0 92.9 77.8 -24.8 594 294 B D H X S+ 0 0 47 -4,-2.0 4,-1.4 2,-0.2 -1,-0.2 0.707 108.1 51.9 -75.5 -26.0 93.3 78.1 -21.0 595 295 B K H < S+ 0 0 86 -4,-1.2 3,-0.4 -3,-0.4 -2,-0.2 0.958 110.0 50.0 -72.4 -51.6 93.0 74.4 -20.3 596 296 B Q H < S+ 0 0 89 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.810 111.9 49.5 -51.0 -39.1 95.7 73.7 -23.0 597 297 B Q H < 0 0 133 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.2 0.848 360.0 360.0 -72.7 -37.2 97.9 76.3 -21.3 598 298 B H < 0 0 156 -4,-1.4 -1,-0.2 -3,-0.4 -2,-0.1 -0.559 360.0 360.0-118.5 360.0 97.5 74.9 -17.7