==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHALOGENASE 08-SEP-93 2DHD . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOBACTER AUTOTROPHICUS; . AUTHOR K.H.G.VERSCHUEREN,B.W.DIJKSTRA . 310 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12619.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 201 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 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 . 19 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 15.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 26.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 1 0 2 1 1 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 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 PARALLEL BRIDGES PER LADDER . 0 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 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 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 0 206 0, 0.0 2,-0.7 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 -49.2 11.3 89.5 45.9 2 2 A I - 0 0 57 30,-0.5 2,-0.5 94,-0.0 29,-0.0 -0.874 360.0-120.3 -89.0 115.7 12.9 92.1 43.6 3 3 A N + 0 0 105 -2,-0.7 89,-2.6 88,-0.1 90,-0.5 -0.513 50.7 161.4 -64.8 116.2 10.1 92.9 41.2 4 4 A A E -A 91 0A 29 -2,-0.5 2,-0.3 87,-0.3 211,-0.1 -0.903 27.2-150.5-133.3 159.0 11.4 92.0 37.7 5 5 A I E -A 90 0A 50 85,-1.7 85,-3.2 -2,-0.3 2,-0.4 -0.887 13.0-134.3-128.6 161.9 10.0 91.3 34.3 6 6 A R - 0 0 118 -2,-0.3 83,-0.1 83,-0.2 81,-0.1 -0.957 20.4-117.7-122.9 133.1 11.3 89.1 31.5 7 7 A T - 0 0 8 -2,-0.4 203,-0.1 81,-0.4 2,-0.1 -0.476 39.3-104.8 -68.5 133.6 11.5 89.9 27.8 8 8 A P > - 0 0 68 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.349 23.3-129.8 -61.4 135.2 9.4 87.7 25.5 9 9 A D G > S+ 0 0 99 1,-0.3 3,-1.7 2,-0.2 -2,-0.1 0.761 102.5 69.7 -56.2 -32.2 11.4 85.1 23.6 10 10 A Q G > S+ 0 0 157 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.682 82.6 75.0 -61.8 -20.3 9.9 86.1 20.3 11 11 A R G < S+ 0 0 98 -3,-1.9 -1,-0.3 1,-0.3 3,-0.2 0.706 98.8 46.0 -62.2 -22.8 11.8 89.4 20.5 12 12 A F G X S+ 0 0 17 -3,-1.7 3,-0.7 -4,-0.2 -1,-0.3 0.174 81.4 103.3-108.6 16.0 14.9 87.4 19.6 13 13 A S T < S+ 0 0 81 -3,-1.4 -1,-0.1 1,-0.2 -2,-0.1 0.920 85.9 37.0 -63.0 -48.3 13.5 85.4 16.8 14 14 A N T 3 S+ 0 0 149 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.089 77.8 151.6-102.7 23.9 15.1 87.3 14.0 15 15 A L < - 0 0 36 -3,-0.7 2,-0.4 3,-0.1 3,-0.4 -0.168 40.7-130.8 -55.1 142.0 18.5 88.2 15.3 16 16 A D S S- 0 0 61 185,-0.3 -1,-0.1 1,-0.2 -2,-0.0 -0.827 81.2 -4.9-100.3 131.1 21.3 88.7 12.8 17 17 A Q S S+ 0 0 135 -2,-0.4 -1,-0.2 1,-0.1 -2,-0.0 0.807 98.7 112.6 56.3 40.6 24.6 86.9 13.4 18 18 A Y + 0 0 19 -3,-0.4 -3,-0.1 1,-0.1 -1,-0.1 -0.503 23.3 150.8-136.7 67.8 23.7 85.5 16.8 19 19 A P + 0 0 110 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.143 33.5 124.9 -86.0 24.9 23.4 81.7 16.4 20 20 A F - 0 0 20 1,-0.1 21,-0.1 21,-0.0 44,-0.0 -0.674 59.3-123.1 -91.3 137.1 24.4 81.0 20.1 21 21 A S - 0 0 78 -2,-0.3 19,-0.4 19,-0.1 2,-0.1 -0.490 28.9-109.7 -78.8 145.6 22.2 78.9 22.3 22 22 A P - 0 0 55 0, 0.0 2,-0.3 0, 0.0 17,-0.1 -0.501 27.6-172.5 -80.7 149.9 20.9 80.2 25.5 23 23 A N E -B 38 0B 50 15,-0.9 15,-2.2 -2,-0.1 2,-0.4 -0.949 12.0-165.3-130.8 141.6 22.0 79.1 29.1 24 24 A Y E -B 37 0B 66 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.975 15.8-166.7-137.2 151.3 20.3 80.3 32.2 25 25 A L E +B 36 0B 5 11,-2.2 11,-2.7 -2,-0.4 3,-0.1 -0.997 15.6 162.7-127.2 131.7 20.9 80.4 35.9 26 26 A D + 0 0 86 -2,-0.4 7,-0.7 9,-0.2 8,-0.1 0.284 63.9 75.0-132.0 12.9 18.1 81.3 38.3 27 27 A D + 0 0 87 5,-0.1 8,-0.1 6,-0.1 3,-0.1 0.161 59.0 144.8-112.2 19.8 19.6 80.0 41.5 28 28 A L > - 0 0 5 6,-0.4 3,-1.4 3,-0.3 2,-0.4 -0.338 56.1-108.3 -64.1 136.5 22.2 82.6 42.4 29 29 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 79,-0.1 -0.522 107.4 15.9 -69.8 117.2 22.9 83.5 46.0 30 30 A G T 3 S+ 0 0 70 -2,-0.4 75,-0.1 -3,-0.1 -2,-0.1 0.142 113.1 82.8 104.8 -16.9 21.5 87.0 46.7 31 31 A Y X - 0 0 14 -3,-1.4 3,-1.3 3,-0.1 -3,-0.3 -0.487 64.3-174.6-117.0 54.6 19.4 86.9 43.5 32 32 A P T 3 - 0 0 66 0, 0.0 -30,-0.5 0, 0.0 -5,-0.1 -0.310 69.8 -2.5 -58.8 116.4 16.2 85.0 44.4 33 33 A G T 3 S+ 0 0 61 -7,-0.7 2,-0.5 1,-0.3 -6,-0.1 0.374 98.9 125.8 86.7 -6.2 13.8 84.3 41.5 34 34 A L < - 0 0 5 -3,-1.3 2,-0.5 -6,-0.2 -6,-0.4 -0.776 48.9-150.1 -92.1 128.2 15.9 86.2 39.0 35 35 A R - 0 0 41 -2,-0.5 54,-2.7 -3,-0.1 2,-0.4 -0.865 9.1-164.7-102.2 126.9 17.0 84.4 35.8 36 36 A A E -B 25 0B 0 -11,-2.7 -11,-2.2 -2,-0.5 2,-0.3 -0.900 8.6-147.8-107.4 138.3 20.3 85.4 34.2 37 37 A H E +B 24 0B 0 -2,-0.4 44,-2.1 44,-0.3 2,-0.3 -0.793 21.7 172.0-104.0 151.5 21.2 84.3 30.6 38 38 A Y E -BC 23 80B 22 -15,-2.2 -15,-0.9 -2,-0.3 2,-0.3 -0.980 29.6-123.7-160.5 145.5 24.7 83.6 29.5 39 39 A L E - C 0 79B 1 40,-1.7 40,-1.8 -2,-0.3 2,-0.3 -0.685 19.5-173.3 -88.6 145.1 26.5 82.2 26.4 40 40 A D E + C 0 78B 33 -19,-0.4 2,-0.3 -2,-0.3 38,-0.2 -0.873 20.1 168.1-142.9 94.8 28.8 79.2 26.9 41 41 A E E + C 0 77B 52 36,-2.3 36,-3.4 -2,-0.3 -21,-0.0 -0.784 33.9 20.3-115.8 159.5 30.6 78.6 23.7 42 42 A G S S- 0 0 38 -2,-0.3 2,-0.4 34,-0.3 34,-0.2 -0.113 109.8 -13.3 76.3-173.7 33.6 76.4 22.6 43 43 A N > - 0 0 92 28,-0.3 3,-1.8 32,-0.3 -2,-0.1 -0.361 55.3-155.1 -61.6 114.5 35.0 73.4 24.5 44 44 A S T 3 S+ 0 0 70 -2,-0.4 -1,-0.2 1,-0.3 32,-0.1 0.577 93.6 54.5 -68.8 -5.3 33.5 73.3 28.0 45 45 A D T 3 S+ 0 0 142 30,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.211 82.8 133.3-108.4 10.6 36.5 71.3 29.3 46 46 A A < - 0 0 18 -3,-1.8 29,-0.1 2,-0.1 28,-0.0 -0.172 59.4-136.6 -62.1 150.9 39.0 73.9 28.0 47 47 A E S S+ 0 0 147 27,-0.3 2,-0.4 1,-0.0 69,-0.1 0.916 88.7 62.7 -74.4 -43.1 41.7 75.1 30.2 48 48 A D - 0 0 30 26,-0.3 28,-2.4 70,-0.0 2,-0.5 -0.690 64.5-167.1 -89.5 132.6 41.3 78.8 29.2 49 49 A V E -de 76 118B 7 68,-2.1 70,-3.1 -2,-0.4 2,-0.7 -0.973 7.7-156.7-118.9 118.4 38.0 80.7 29.9 50 50 A F E -de 77 119B 0 26,-2.5 28,-2.5 -2,-0.5 2,-0.8 -0.868 9.9-159.6 -93.6 110.5 37.4 84.0 28.2 51 51 A L E -de 78 120B 0 68,-1.7 70,-2.9 -2,-0.7 2,-0.7 -0.838 7.0-161.9 -96.3 102.8 34.9 86.0 30.4 52 52 A C E - e 0 121B 1 26,-3.0 2,-0.4 -2,-0.8 70,-0.2 -0.815 4.9-168.3 -93.8 102.6 33.3 88.6 28.1 53 53 A L - 0 0 1 68,-2.4 70,-0.3 -2,-0.7 73,-0.2 -0.803 6.6-154.6 -95.3 125.7 31.5 91.5 30.1 54 54 A H - 0 0 1 26,-0.5 2,-0.1 -2,-0.4 69,-0.1 -0.360 9.0-157.5 -92.8 174.7 29.3 93.9 28.2 55 55 A G > - 0 0 0 70,-0.2 3,-1.4 4,-0.2 69,-0.1 -0.386 38.7 -0.3-129.6-148.8 28.4 97.5 29.1 56 56 A E T 3 S- 0 0 1 1,-0.3 69,-0.1 -2,-0.1 3,-0.1 -0.710 119.8 -9.7 -86.5 133.2 25.8 100.3 28.6 57 57 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.458 116.9 75.1-113.7 53.7 23.3 99.9 26.8 58 58 A T < - 0 0 1 -3,-1.4 2,-0.2 27,-0.1 28,-0.1 -0.197 54.3-144.6-111.5-162.9 24.1 96.6 25.1 59 59 A W > - 0 0 1 26,-0.1 3,-2.8 -2,-0.1 4,-0.2 -0.857 53.2 -62.0-151.4-173.2 24.3 92.8 25.8 60 60 A S G > S+ 0 0 1 1,-0.3 3,-1.7 -2,-0.2 4,-0.2 0.725 119.1 80.6 -52.7 -20.6 26.3 89.7 24.9 61 61 A Y G > S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.792 79.3 71.6 -57.2 -23.9 25.2 90.4 21.3 62 62 A L G < S+ 0 0 0 -3,-2.8 3,-0.4 1,-0.3 -1,-0.3 0.828 95.9 47.5 -59.4 -35.0 28.1 92.9 21.4 63 63 A Y G X> S+ 0 0 0 -3,-1.7 4,-2.5 -4,-0.2 3,-1.4 0.272 75.4 117.2 -92.4 7.7 30.8 90.2 21.4 64 64 A R T <4 S+ 0 0 7 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.686 78.8 43.6 -52.1 -25.9 29.2 88.2 18.5 65 65 A K T 34 S+ 0 0 80 -3,-0.4 -1,-0.3 227,-0.2 4,-0.2 0.679 117.4 47.2 -93.4 -16.8 32.2 88.7 16.2 66 66 A M T <> S+ 0 0 0 -3,-1.4 4,-2.0 2,-0.1 3,-0.5 0.794 96.7 69.1 -88.0 -43.2 34.7 88.0 18.9 67 67 A I H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 5,-0.2 0.878 99.6 47.9 -46.6 -55.7 33.2 84.8 20.4 68 68 A P H > S+ 0 0 60 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.792 109.3 54.3 -61.4 -32.6 33.9 82.6 17.3 69 69 A V H 4 S+ 0 0 13 -3,-0.5 4,-0.5 -4,-0.2 -2,-0.2 0.955 113.7 41.0 -67.6 -46.1 37.5 83.8 17.2 70 70 A F H ><>S+ 0 0 0 -4,-2.0 5,-1.5 1,-0.2 3,-0.7 0.851 114.0 52.2 -65.7 -40.6 38.1 82.8 20.8 71 71 A A H ><5S+ 0 0 19 -4,-2.6 3,-1.6 1,-0.2 -28,-0.3 0.901 106.1 55.9 -66.9 -37.9 36.1 79.5 20.6 72 72 A E T 3<5S+ 0 0 172 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.624 98.3 61.2 -68.2 -14.5 38.2 78.5 17.5 73 73 A S T < 5S- 0 0 64 -3,-0.7 -1,-0.3 -4,-0.5 -2,-0.2 0.476 126.1 -98.2 -87.1 -9.0 41.5 79.0 19.5 74 74 A G T < 5S+ 0 0 45 -3,-1.6 -26,-0.3 1,-0.3 2,-0.3 0.584 81.6 129.8 98.4 20.2 40.3 76.2 21.9 75 75 A A < - 0 0 0 -5,-1.5 2,-0.4 -29,-0.1 -1,-0.3 -0.789 58.7-125.3-105.4 147.4 39.0 78.4 24.7 76 76 A R E - d 0 49B 39 -28,-2.4 -26,-2.5 -2,-0.3 2,-0.5 -0.732 29.9-148.7 -82.8 134.8 35.6 78.1 26.4 77 77 A V E -Cd 41 50B 2 -36,-3.4 -36,-2.3 -2,-0.4 2,-0.5 -0.933 13.1-169.3-115.9 126.4 33.8 81.5 26.1 78 78 A I E +Cd 40 51B 0 -28,-2.5 -26,-3.0 -2,-0.5 -38,-0.2 -0.931 9.3 172.4-110.3 127.6 31.4 82.8 28.8 79 79 A A E -C 39 0B 0 -40,-1.8 -40,-1.7 -2,-0.5 -19,-0.1 -0.753 12.3-170.1-136.2 89.8 29.3 86.0 27.9 80 80 A P E -C 38 0B 5 0, 0.0 2,-0.5 0, 0.0 -26,-0.5 -0.414 19.4-132.8 -84.1 159.7 26.7 86.8 30.5 81 81 A D - 0 0 0 -44,-2.1 -44,-0.3 -22,-0.1 -22,-0.1 -0.921 28.3-125.0-104.9 126.1 23.9 89.4 30.2 82 82 A F > - 0 0 3 -2,-0.5 3,-1.9 1,-0.1 6,-0.3 -0.375 39.8 -85.4 -65.7 158.4 23.6 91.7 33.4 83 83 A F T 3 S+ 0 0 0 1,-0.3 7,-0.2 4,-0.1 -1,-0.1 -0.470 123.0 36.4 -61.9 132.5 20.2 91.8 35.1 84 84 A G T 3 S+ 0 0 0 5,-1.9 2,-0.3 1,-0.3 135,-0.3 0.246 110.6 76.2 102.4 -8.6 18.4 94.6 33.1 85 85 A F S X S- 0 0 0 -3,-1.9 3,-1.7 4,-0.3 -1,-0.3 -0.899 89.3 -19.4-136.3 164.4 19.8 93.7 29.7 86 86 A G T 3 S- 0 0 0 -2,-0.3 -79,-0.2 1,-0.3 -2,-0.1 -0.140 120.5 -19.2 44.4-128.8 19.7 91.2 26.9 87 87 A K T 3 S+ 0 0 23 -81,-0.1 -1,-0.3 -50,-0.1 -49,-0.1 0.409 111.3 101.2 -88.9 0.2 18.0 87.9 27.8 88 88 A S S < S- 0 0 1 -3,-1.7 -81,-0.4 -6,-0.3 -52,-0.2 -0.420 84.6 -88.7 -78.7 166.7 18.4 88.2 31.5 89 89 A D - 0 0 6 -54,-2.7 -5,-1.9 -83,-0.1 -4,-0.3 -0.377 38.8-136.1 -71.9 155.7 15.5 89.3 33.8 90 90 A K E -A 5 0A 1 -85,-3.2 -85,-1.7 -7,-0.2 127,-0.1 -0.903 2.9-141.0-126.0 103.7 14.9 93.0 34.5 91 91 A P E -A 4 0A 1 0, 0.0 126,-0.3 0, 0.0 -87,-0.3 -0.254 15.9-143.1 -55.1 141.0 14.2 94.6 37.8 92 92 A V S S+ 0 0 37 -89,-2.6 2,-0.5 125,-0.1 -88,-0.1 0.647 74.0 74.0 -87.4 -18.9 11.7 97.3 37.3 93 93 A D > - 0 0 84 -90,-0.5 3,-1.7 1,-0.1 4,-0.4 -0.855 68.4-144.6-101.4 130.7 12.8 99.8 39.8 94 94 A E G > S+ 0 0 49 -2,-0.5 3,-1.1 1,-0.3 -1,-0.1 0.811 98.8 67.5 -60.8 -27.8 16.0 102.0 39.2 95 95 A E G 3 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.0 -3,-0.0 0.694 89.4 64.7 -64.4 -18.9 16.8 101.8 42.9 96 96 A D G < S+ 0 0 38 -3,-1.7 2,-0.7 2,-0.0 -1,-0.2 0.664 86.1 82.4 -75.8 -24.6 17.5 98.0 42.7 97 97 A Y < + 0 0 1 -3,-1.1 2,-0.3 -4,-0.4 3,-0.0 -0.788 58.1 151.1 -92.9 116.6 20.5 98.6 40.4 98 98 A T > - 0 0 48 -2,-0.7 4,-1.6 1,-0.1 5,-0.2 -0.812 59.2-103.4-134.7 166.8 23.6 99.5 42.4 99 99 A F H > S+ 0 0 3 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.882 124.6 43.3 -58.9 -44.1 27.3 99.0 41.8 100 100 A E H > S+ 0 0 77 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.832 105.7 61.3 -75.1 -35.6 27.3 96.2 44.3 101 101 A F H > S+ 0 0 22 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.940 114.5 36.3 -55.6 -47.4 24.1 94.6 43.0 102 102 A H H X S+ 0 0 1 -4,-1.6 4,-1.2 2,-0.2 -2,-0.2 0.811 118.1 50.9 -77.6 -29.3 25.9 94.1 39.6 103 103 A R H X S+ 0 0 23 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.895 109.3 48.5 -76.4 -39.6 29.2 93.3 41.1 104 104 A N H X S+ 0 0 65 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.820 105.6 59.6 -67.5 -28.9 28.0 90.6 43.5 105 105 A F H X S+ 0 0 1 -4,-1.1 4,-2.0 -5,-0.3 -1,-0.2 0.898 107.3 47.8 -61.5 -42.1 26.0 89.0 40.6 106 106 A L H X S+ 0 0 0 -4,-1.2 4,-2.4 2,-0.2 -2,-0.2 0.912 111.3 47.5 -67.1 -49.0 29.4 88.6 38.8 107 107 A L H X S+ 0 0 34 -4,-1.9 4,-2.2 1,-0.2 5,-0.2 0.923 113.9 50.3 -59.2 -44.0 31.2 87.1 41.8 108 108 A A H X S+ 0 0 13 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.905 111.3 47.9 -61.5 -40.9 28.2 84.7 42.3 109 109 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.909 110.6 50.5 -66.6 -43.4 28.3 83.7 38.7 110 110 A I H <>S+ 0 0 5 -4,-2.4 5,-1.9 2,-0.2 4,-0.5 0.893 116.0 42.3 -62.0 -42.4 32.0 83.1 38.7 111 111 A E H ><5S+ 0 0 124 -4,-2.2 3,-1.3 3,-0.2 -2,-0.2 0.953 111.6 53.6 -71.5 -51.7 31.7 80.9 41.8 112 112 A R H 3<5S+ 0 0 117 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.877 118.4 36.1 -52.8 -40.0 28.6 79.1 40.7 113 113 A L T 3<5S- 0 0 27 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.566 104.0-132.8 -91.9 -2.9 30.3 78.1 37.4 114 114 A D T < 5 - 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0 0 58 0, 0.0 3,-1.4 0, 0.0 5,-0.8 0.615 69.6-141.4 -78.9 170.3 33.2 117.6 26.1 169 169 A A T 3 5S+ 0 0 76 1,-0.3 5,-0.2 -2,-0.1 -2,-0.1 0.771 104.0 50.2 -63.8 -31.9 29.5 118.5 25.7 170 170 A D T 3 5S+ 0 0 81 3,-0.2 -1,-0.3 4,-0.1 91,-0.1 0.089 107.3 67.7 -93.2 15.7 29.1 116.0 22.8 171 171 A G T X>5S- 0 0 0 -3,-1.4 4,-1.9 90,-0.1 3,-0.7 0.386 120.3 -21.0-100.2-129.8 30.8 113.3 25.0 172 172 A F H 3>5S+ 0 0 2 -8,-0.8 4,-2.5 89,-0.3 5,-0.3 0.758 134.9 61.4 -60.0 -28.1 29.4 111.6 28.1 173 173 A T H 3> S+ 0 0 24 -3,-0.7 4,-2.4 -6,-0.3 -2,-0.2 0.879 114.1 51.1 -68.5 -43.9 25.4 113.9 25.2 175 175 A W H X S+ 0 0 0 -4,-1.9 4,-1.1 2,-0.2 -2,-0.2 0.931 111.6 45.9 -59.8 -51.4 25.3 110.1 25.9 176 176 A K H X S+ 0 0 60 -4,-2.5 4,-2.6 1,-0.2 3,-0.4 0.899 111.9 51.4 -61.7 -43.5 23.7 110.5 29.3 177 177 A Y H X S+ 0 0 149 -4,-1.9 4,-1.4 -5,-0.3 -1,-0.2 0.942 109.7 50.7 -59.4 -43.6 21.2 113.0 28.0 178 178 A D H < S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.742 118.2 39.4 -64.3 -25.0 20.3 110.6 25.1 179 179 A L H < S+ 0 0 0 -4,-1.1 -2,-0.2 -3,-0.4 -1,-0.2 0.872 120.6 34.8 -96.2 -46.0 19.8 107.7 27.6 180 180 A V H < S+ 0 0 40 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.1 0.594 115.3 51.6 -89.2 -15.2 18.0 109.2 30.7 181 181 A T S < S+ 0 0 69 -4,-1.4 -3,-0.1 -5,-0.4 -1,-0.1 0.902 78.5 89.5 -96.3 -43.4 15.8 111.8 29.1 182 182 A P - 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0 0 12 -3,-2.0 2,-0.1 -7,-0.2 -3,-0.1 -0.299 63.6-130.7 -61.8 141.7 26.1 99.2 12.3 199 199 A T > - 0 0 72 1,-0.1 4,-2.5 -2,-0.0 5,-0.2 -0.417 28.8-101.0 -85.1 172.2 23.6 97.9 9.8 200 200 A E H > S+ 0 0 155 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.914 123.8 50.6 -59.9 -45.6 19.9 98.3 10.3 201 201 A A H > S+ 0 0 45 1,-0.2 4,-1.0 2,-0.2 -185,-0.3 0.914 110.8 48.6 -60.5 -43.9 19.6 94.6 11.3 202 202 A E H > S+ 0 0 20 1,-0.2 4,-0.7 2,-0.2 3,-0.5 0.901 108.2 54.7 -64.2 -41.0 22.4 95.0 13.9 203 203 A A H >X S+ 0 0 1 -4,-2.5 3,-0.8 1,-0.2 4,-0.6 0.888 105.0 52.5 -60.3 -38.0 20.9 98.1 15.3 204 204 A S H 3X S+ 0 0 60 -4,-1.8 4,-1.7 1,-0.2 3,-0.5 0.761 95.8 68.5 -74.1 -19.9 17.6 96.4 16.0 205 205 A A H 3< S+ 0 0 2 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.815 99.4 52.5 -65.5 -27.0 19.3 93.5 17.9 206 206 A Y H << S+ 0 0 1 -3,-0.8 -1,-0.2 -4,-0.7 -2,-0.2 0.708 110.6 44.5 -82.8 -15.8 20.1 96.2 20.5 207 207 A A H >< S+ 0 0 18 -4,-0.6 3,-2.2 -3,-0.5 -2,-0.2 0.673 92.5 90.6 -95.0 -20.3 16.5 97.3 20.8 208 208 A A T 3< S+ 0 0 7 -4,-1.7 -2,-0.1 1,-0.3 -1,-0.1 0.815 80.2 53.6 -44.4 -45.0 15.3 93.6 20.9 209 209 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.638 103.2 62.9 -69.9 -14.4 15.4 93.2 24.6 210 210 A F < + 0 0 12 -3,-2.2 -23,-0.2 1,-0.2 3,-0.1 -0.789 48.5 170.9-120.8 90.0 13.2 96.2 25.3 211 211 A P S S- 0 0 49 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.877 77.6 -11.4 -60.7 -37.5 9.7 96.1 24.0 212 212 A D S > S- 0 0 81 -3,-0.2 3,-1.8 -26,-0.0 4,-0.2 -0.944 83.6 -81.5-154.1 175.5 8.9 99.2 25.9 213 213 A T G > S+ 0 0 57 -2,-0.3 3,-1.7 1,-0.3 -29,-0.0 0.676 112.5 72.1 -57.4 -25.1 10.2 101.5 28.6 214 214 A S G 3 S+ 0 0 59 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.783 98.1 53.9 -63.3 -23.1 9.1 99.4 31.6 215 215 A Y G < S+ 0 0 35 -3,-1.8 3,-0.3 1,-0.2 -1,-0.3 0.475 95.5 71.9 -83.7 -5.5 11.9 97.1 30.6 216 216 A Q <> + 0 0 7 -3,-1.7 4,-2.1 -4,-0.2 -1,-0.2 0.036 53.0 111.2-110.3 30.7 14.6 99.8 30.6 217 217 A A H > S+ 0 0 0 -3,-0.4 4,-1.9 -126,-0.3 -1,-0.2 0.868 84.6 47.2 -69.9 -36.4 15.3 100.7 34.2 218 218 A G H > S+ 0 0 1 -3,-0.3 4,-1.4 -127,-0.3 -1,-0.2 0.867 109.5 54.3 -73.6 -31.5 18.7 99.2 34.2 219 219 A V H 4 S+ 0 0 0 -135,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.893 111.7 46.5 -61.2 -47.4 19.5 101.0 30.9 220 220 A R H X S+ 0 0 53 -4,-2.1 4,-0.7 1,-0.2 -2,-0.2 0.835 110.2 51.0 -65.1 -39.3 18.5 104.3 32.7 221 221 A K H X S+ 0 0 42 -4,-1.9 4,-1.6 1,-0.2 3,-0.3 0.830 93.1 72.4 -74.8 -29.1 20.4 103.8 35.9 222 222 A F H >X S+ 0 0 1 -4,-1.4 4,-0.8 1,-0.2 3,-0.8 0.912 98.4 46.1 -52.2 -56.9 23.9 103.0 34.4 223 223 A P H 3> S+ 0 0 1 0, 0.0 4,-1.2 0, 0.0 3,-0.3 0.796 111.0 54.5 -56.4 -34.3 24.7 106.5 33.2 224 224 A K H 3X S+ 0 0 53 -4,-0.7 4,-2.2 -3,-0.3 -2,-0.2 0.777 102.2 55.8 -70.1 -31.1 23.5 107.9 36.5 225 225 A M H << S+ 0 0 17 -4,-1.6 -1,-0.2 -3,-0.8 -3,-0.1 0.720 104.4 55.5 -74.8 -20.0 25.9 105.7 38.5 226 226 A V H < S+ 0 0 0 -4,-0.8 3,-0.2 -3,-0.3 -2,-0.2 0.894 115.1 38.1 -73.9 -39.3 28.8 107.2 36.3 227 227 A A H < S+ 0 0 44 -4,-1.2 2,-0.4 1,-0.2 -2,-0.2 0.774 124.1 39.5 -77.8 -34.6 27.8 110.7 37.4 228 228 A Q S < S- 0 0 132 -4,-2.2 2,-0.5 -5,-0.1 -1,-0.2 -0.845 74.1-169.8-125.8 87.9 26.9 109.8 41.1 229 229 A R - 0 0 37 -2,-0.4 -3,-0.1 -3,-0.2 -4,-0.1 -0.698 14.2-143.6 -80.6 118.0 29.4 107.3 42.6 230 230 A D > - 0 0 72 -2,-0.5 4,-1.9 -5,-0.1 5,-0.2 -0.236 28.9 -99.8 -75.9 173.1 28.2 105.9 45.9 231 231 A Q H > S+ 0 0 126 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.861 119.4 54.8 -66.2 -34.4 30.7 105.2 48.6 232 232 A A H > S+ 0 0 28 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.928 109.5 50.1 -64.1 -41.5 31.0 101.4 48.1 233 233 A C H > S+ 0 0 4 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.880 113.5 45.5 -59.3 -45.3 31.8 102.0 44.4 234 234 A I H X S+ 0 0 26 -4,-1.9 4,-2.4 2,-0.2 -80,-0.2 0.939 114.9 45.8 -66.4 -51.1 34.5 104.5 45.3 235 235 A D H X S+ 0 0 86 -4,-2.9 4,-1.8 1,-0.2 -2,-0.2 0.957 117.8 43.6 -58.9 -49.7 36.1 102.5 48.1 236 236 A I H X S+ 0 0 20 -4,-2.8 4,-1.3 1,-0.2 -2,-0.2 0.881 115.4 47.7 -63.2 -44.0 36.1 99.3 45.9 237 237 A S H X S+ 0 0 0 -4,-2.8 4,-1.1 -85,-0.3 -1,-0.2 0.843 112.3 51.2 -68.0 -30.1 37.3 101.1 42.8 238 238 A T H X S+ 0 0 51 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.872 109.6 49.3 -70.4 -37.0 40.1 102.8 44.9 239 239 A E H X S+ 0 0 124 -4,-1.8 4,-1.1 -5,-0.2 -1,-0.2 0.748 104.2 60.2 -75.2 -26.3 41.2 99.5 46.3 240 240 A A H X S+ 0 0 0 -4,-1.3 4,-2.7 2,-0.2 5,-0.3 0.836 94.9 63.8 -70.9 -33.4 41.3 97.9 42.7 241 241 A I H X S+ 0 0 11 -4,-1.1 4,-2.5 1,-0.2 5,-0.2 0.971 102.5 48.1 -54.5 -51.6 43.9 100.5 41.7 242 242 A S H X>S+ 0 0 60 -4,-0.9 4,-2.5 1,-0.2 5,-0.8 0.860 110.6 53.1 -55.5 -41.7 46.4 99.1 44.2 243 243 A F H X>S+ 0 0 14 -4,-1.1 5,-2.4 3,-0.2 4,-0.9 0.941 111.1 44.3 -62.0 -51.5 45.6 95.6 43.0 244 244 A W H <5S+ 0 0 1 -4,-2.7 32,-2.8 3,-0.2 -2,-0.2 0.867 119.6 43.2 -62.4 -39.5 46.4 96.5 39.3 245 245 A Q H <5S+ 0 0 98 -4,-2.5 -2,-0.2 -5,-0.3 -1,-0.2 0.919 132.6 11.6 -71.7 -50.4 49.5 98.4 40.2 246 246 A N H <5S+ 0 0 99 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.840 129.8 39.2 -99.4 -43.1 51.2 96.1 42.8 247 247 A D T < - h 0 284B 0 -2,-0.5 3,-1.4 6,-0.2 28,-0.2 -0.805 21.2-157.6 -85.2 105.9 38.9 103.0 20.0 258 258 A M T 3 S+ 0 0 56 26,-2.1 30,-0.2 -2,-1.0 -1,-0.2 0.633 83.8 56.2 -63.1 -25.0 40.5 106.4 18.9 259 259 A K T 3 S+ 0 0 130 28,-3.0 2,-0.4 25,-0.4 -1,-0.3 0.383 76.7 125.1 -93.2 5.7 37.3 108.2 17.9 260 260 A D < - 0 0 13 -3,-1.4 4,-0.4 27,-0.4 -89,-0.1 -0.541 41.2-169.7 -69.6 121.6 35.7 107.6 21.4 261 261 A K S S+ 0 0 111 -2,-0.4 -89,-0.3 2,-0.1 -1,-0.2 0.652 84.6 44.9 -82.7 -17.5 34.6 110.9 22.9 262 262 A L S S+ 0 0 1 -91,-0.2 -98,-0.1 1,-0.1 -1,-0.1 0.928 130.5 7.1 -86.1 -64.2 33.9 109.3 26.3 263 263 A L S S+ 0 0 0 -6,-0.1 -6,-0.2 -115,-0.1 -2,-0.1 -0.363 90.5 130.1-124.2 57.8 36.9 107.0 27.1 264 264 A G S >> S- 0 0 2 -4,-0.4 3,-2.6 -116,-0.1 4,-2.2 0.176 75.2 -39.1 -87.0-153.3 39.5 107.6 24.5 265 265 A P H 3> S+ 0 0 39 0, 0.0 4,-2.2 0, 0.0 -7,-0.1 0.775 132.0 55.1 -44.0 -43.1 43.3 108.3 24.7 266 266 A D H 34 S+ 0 0 122 1,-0.2 -102,-0.1 2,-0.2 -3,-0.0 0.540 115.2 37.8 -82.8 2.6 43.1 110.5 27.6 267 267 A V H <> S+ 0 0 1 -3,-2.6 4,-0.8 3,-0.1 -1,-0.2 0.661 120.8 43.7-110.7 -28.5 41.3 108.0 29.7 268 268 A M H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.696 103.7 60.3 -95.8 -18.3 43.1 104.9 28.6 269 269 A Y H X S+ 0 0 97 -4,-2.2 4,-1.5 -5,-0.3 3,-0.3 0.976 108.8 45.9 -69.1 -54.7 46.6 106.1 28.6 270 270 A P H > S+ 0 0 43 0, 0.0 4,-0.9 0, 0.0 -2,-0.2 0.865 111.3 53.4 -52.2 -33.8 46.4 106.8 32.3 271 271 A M H >X S+ 0 0 0 -4,-0.8 4,-0.9 1,-0.2 3,-0.6 0.910 102.6 58.8 -67.5 -40.0 44.7 103.4 32.7 272 272 A K H 3< S+ 0 0 72 -4,-2.0 3,-0.4 -3,-0.3 6,-0.4 0.859 102.5 53.6 -58.4 -35.9 47.7 101.8 30.9 273 273 A A H 3< S+ 0 0 81 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.782 106.1 52.3 -71.2 -27.6 50.1 103.2 33.6 274 274 A L H << S+ 0 0 17 -4,-0.9 2,-0.8 -3,-0.6 -1,-0.2 0.700 90.5 83.2 -82.1 -17.4 48.2 101.7 36.5 275 275 A I S >< S- 0 0 4 -4,-0.9 3,-2.2 -3,-0.4 -30,-0.2 -0.784 87.7-122.9 -90.1 106.9 48.1 98.1 35.1 276 276 A N T 3 S+ 0 0 77 -32,-2.8 -2,-0.1 -2,-0.8 -26,-0.1 -0.310 91.4 2.2 -53.3 129.1 51.4 96.5 36.1 277 277 A G T 3 S+ 0 0 65 1,-0.2 -25,-0.3 -4,-0.1 -1,-0.3 0.515 83.4 157.9 68.5 15.1 53.1 95.2 32.8 278 278 A C < - 0 0 12 -3,-2.2 -1,-0.2 -6,-0.4 -25,-0.1 -0.514 32.7-140.7 -65.5 133.2 50.5 96.5 30.4 279 279 A P - 0 0 41 0, 0.0 -1,-0.1 0, 0.0 -26,-0.0 -0.115 37.7 -58.2 -84.9-174.6 52.1 96.9 27.0 280 280 A E - 0 0 183 1,-0.1 -26,-0.3 -27,-0.0 2,-0.1 -0.401 67.8-109.6 -61.0 138.4 51.8 99.6 24.3 281 281 A P - 0 0 19 0, 0.0 2,-0.7 0, 0.0 -26,-0.2 -0.425 14.4-121.7 -79.8 151.3 48.1 99.9 23.2 282 282 A L E -h 255 0B 45 -28,-2.5 -26,-2.8 -2,-0.1 2,-0.7 -0.755 32.0-152.7 -82.8 114.6 46.7 98.8 19.9 283 283 A E E -h 256 0B 96 -2,-0.7 2,-0.8 -28,-0.2 -26,-0.2 -0.843 4.8-157.8 -97.4 120.6 45.1 102.0 18.6 284 284 A I E > -h 257 0B 8 -28,-3.1 -26,-2.1 -2,-0.7 3,-0.8 -0.866 2.9-163.9-101.4 107.9 42.2 101.5 16.3 285 285 A A T 3 S+ 0 0 66 -2,-0.8 -1,-0.2 1,-0.2 -28,-0.0 0.804 83.3 41.2 -60.1 -44.1 41.8 104.6 14.2 286 286 A D T 3 S+ 0 0 110 -28,-0.1 2,-0.3 -27,-0.0 -1,-0.2 0.446 94.4 105.2 -88.8 -1.0 38.3 104.1 12.8 287 287 A A < - 0 0 0 -3,-0.8 -28,-3.0 -31,-0.2 -27,-0.4 -0.666 46.7-170.6 -89.7 139.2 36.8 102.8 16.0 288 288 A G - 0 0 23 -2,-0.3 -28,-0.4 2,-0.3 3,-0.1 0.195 57.3 -51.2 -97.0-147.2 34.5 104.6 18.4 289 289 A H S S+ 0 0 4 -95,-0.4 2,-1.2 1,-0.2 3,-0.2 0.788 127.2 64.5 -65.8 -31.2 33.3 103.6 21.9 290 290 A F > + 0 0 5 -96,-0.4 3,-2.2 1,-0.2 -2,-0.3 -0.686 60.3 169.0 -99.5 78.1 32.1 100.2 20.8 291 291 A V G > + 0 0 0 -2,-1.2 3,-2.7 1,-0.3 -1,-0.2 0.815 69.3 75.8 -54.7 -37.2 35.5 98.8 19.9 292 292 A Q G > S+ 0 0 0 1,-0.3 3,-1.5 -3,-0.2 -1,-0.3 0.586 77.4 69.6 -53.7 -17.8 33.8 95.5 19.7 293 293 A E G < S+ 0 0 12 -3,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.554 106.2 41.1 -84.0 -1.3 32.2 96.4 16.4 294 294 A F G <> S+ 0 0 56 -3,-2.7 4,-1.1 -4,-0.1 -1,-0.3 -0.259 89.5 131.5-124.6 34.8 35.8 96.1 15.1 295 295 A G H <> + 0 0 0 -3,-1.5 4,-2.8 2,-0.2 5,-0.2 0.731 50.9 62.9 -64.7 -38.7 36.0 93.0 17.3 296 296 A E H > S+ 0 0 98 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.954 106.5 46.8 -59.1 -47.5 37.5 90.3 15.0 297 297 A Q H > S+ 0 0 89 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.898 113.9 48.0 -59.1 -45.9 40.7 92.3 14.5 298 298 A V H X S+ 0 0 0 -4,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.894 113.8 46.4 -65.1 -40.9 41.0 92.9 18.3 299 299 A A H X S+ 0 0 0 -4,-2.8 4,-1.9 2,-0.2 -2,-0.2 0.962 114.3 48.6 -66.7 -47.6 40.3 89.2 19.1 300 300 A R H X S+ 0 0 126 -4,-3.1 4,-1.7 -5,-0.2 -2,-0.2 0.884 114.9 43.9 -56.1 -48.3 42.8 88.1 16.4 301 301 A E H X S+ 0 0 70 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.877 110.5 54.4 -67.8 -38.2 45.5 90.4 17.6 302 302 A A H X S+ 0 0 0 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.892 108.9 49.1 -64.5 -38.2 44.9 89.7 21.3 303 303 A L H X S+ 0 0 33 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.881 110.0 51.7 -69.8 -37.6 45.3 85.9 20.7 304 304 A K H X S+ 0 0 113 -4,-1.7 4,-1.2 2,-0.2 -1,-0.2 0.871 110.4 47.5 -67.6 -35.0 48.5 86.5 18.8 305 305 A H H < S+ 0 0 42 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.905 113.7 48.6 -71.3 -37.9 50.0 88.7 21.6 306 306 A F H >< S+ 0 0 2 -4,-2.1 3,-0.7 -5,-0.2 -2,-0.2 0.816 109.1 51.9 -71.6 -31.1 49.0 86.1 24.2 307 307 A A H >< S+ 0 0 70 -4,-1.8 3,-0.6 1,-0.3 -1,-0.2 0.756 93.4 70.3 -77.9 -25.5 50.5 83.2 22.1 308 308 A E T 3< S+ 0 0 135 -4,-1.2 -1,-0.3 1,-0.3 -2,-0.1 0.101 103.5 50.4 -78.8 26.2 53.8 85.0 21.8 309 309 A T T < 0 0 74 -3,-0.7 -1,-0.3 -58,-0.0 -2,-0.1 -0.273 360.0 360.0-160.1 61.0 53.9 84.2 25.6 310 310 A E < 0 0 187 -3,-0.6 -2,-0.1 0, 0.0 -3,-0.1 0.249 360.0 360.0-171.1 360.0 53.2 80.4 26.1