==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHALOGENASE 13-MAY-93 1EDE . 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) . 12555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 209 67.4 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 . 25 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 48 15.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 27.4 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 0 2 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 0 195 0, 0.0 2,-0.6 0, 0.0 32,-0.1 0.000 360.0 360.0 360.0 -28.7 11.4 89.5 45.7 2 2 A I - 0 0 55 30,-0.5 2,-0.6 89,-0.0 29,-0.0 -0.878 360.0-121.4 -94.4 125.6 12.8 92.1 43.3 3 3 A N + 0 0 108 -2,-0.6 89,-2.4 88,-0.0 90,-0.5 -0.660 50.7 164.8 -72.1 118.5 9.9 93.0 41.1 4 4 A A E -A 91 0A 31 -2,-0.6 2,-0.3 87,-0.3 211,-0.1 -0.896 29.3-146.0-135.1 161.7 11.2 92.2 37.5 5 5 A I E -A 90 0A 47 85,-2.0 85,-3.4 -2,-0.3 2,-0.4 -0.893 12.1-139.2-126.6 158.9 9.9 91.6 34.0 6 6 A R - 0 0 114 -2,-0.3 83,-0.1 83,-0.2 82,-0.1 -0.966 19.8-119.9-122.7 133.4 11.1 89.3 31.3 7 7 A T - 0 0 8 -2,-0.4 203,-0.1 81,-0.4 2,-0.0 -0.528 39.1-107.2 -70.7 132.0 11.4 90.1 27.6 8 8 A P > - 0 0 66 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.327 23.5-126.6 -61.0 136.7 9.2 87.9 25.4 9 9 A D G > S+ 0 0 101 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.803 103.1 71.1 -56.4 -32.5 11.2 85.4 23.5 10 10 A Q G > S+ 0 0 155 1,-0.3 3,-1.5 2,-0.2 4,-0.3 0.737 81.8 74.1 -59.6 -22.5 9.7 86.3 20.2 11 11 A R G < S+ 0 0 97 -3,-1.9 -1,-0.3 1,-0.3 3,-0.2 0.702 99.7 45.2 -64.6 -18.1 11.6 89.6 20.4 12 12 A F G X S+ 0 0 16 -3,-2.0 3,-0.9 -4,-0.2 -1,-0.3 0.215 80.6 103.5-107.7 10.7 14.8 87.7 19.5 13 13 A S T < S+ 0 0 83 -3,-1.5 -1,-0.1 1,-0.2 -2,-0.1 0.867 85.7 39.7 -58.3 -42.6 13.5 85.5 16.7 14 14 A N T 3 S+ 0 0 155 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 0.048 77.6 152.0-100.3 22.3 15.1 87.5 14.0 15 15 A L X - 0 0 34 -3,-0.9 3,-0.6 3,-0.1 2,-0.5 -0.245 42.2-125.2 -59.9 139.8 18.6 88.5 15.3 16 16 A D T 3 S- 0 0 62 185,-0.3 -1,-0.1 1,-0.2 -2,-0.0 -0.743 83.8 -10.0 -92.4 122.9 21.4 89.0 12.8 17 17 A Q T 3 S+ 0 0 134 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.0 0.833 97.9 119.7 61.3 38.5 24.6 87.0 13.3 18 18 A Y < + 0 0 20 -3,-0.6 -3,-0.1 1,-0.1 -1,-0.1 -0.623 18.2 149.1-132.2 73.8 23.6 85.7 16.7 19 19 A P + 0 0 106 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 0.132 32.3 126.0 -89.8 17.4 23.4 81.9 16.4 20 20 A F - 0 0 20 1,-0.1 21,-0.1 21,-0.0 44,-0.0 -0.640 59.7-125.0 -86.3 129.4 24.4 81.3 20.1 21 21 A S - 0 0 79 -2,-0.4 19,-0.4 19,-0.1 2,-0.1 -0.408 29.0-111.5 -71.8 143.4 22.2 79.1 22.2 22 22 A P - 0 0 59 0, 0.0 2,-0.4 0, 0.0 17,-0.1 -0.474 27.5-170.0 -78.4 149.3 20.9 80.5 25.4 23 23 A N E -B 38 0B 48 15,-1.0 15,-1.9 -2,-0.1 2,-0.4 -0.970 12.5-165.2-130.7 140.6 22.0 79.3 28.8 24 24 A Y E -B 37 0B 69 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.982 16.1-169.3-136.8 153.8 20.2 80.4 31.9 25 25 A L E +B 36 0B 6 11,-2.0 11,-2.8 -2,-0.4 3,-0.1 -0.998 16.0 160.7-132.5 132.2 20.6 80.5 35.6 26 26 A D + 0 0 89 -2,-0.4 7,-0.7 9,-0.2 8,-0.2 0.267 62.8 78.5-135.3 11.9 17.9 81.4 38.0 27 27 A D + 0 0 93 5,-0.1 8,-0.1 6,-0.1 -1,-0.1 -0.173 60.8 146.8-113.1 40.1 19.2 79.9 41.2 28 28 A L > - 0 0 4 3,-0.5 3,-2.0 6,-0.4 2,-0.3 -0.649 54.4-111.7 -85.6 135.1 21.8 82.6 42.1 29 29 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 79,-0.1 -0.436 104.6 14.3 -63.5 121.2 22.5 83.4 45.7 30 30 A G T 3 S+ 0 0 67 -2,-0.3 75,-0.1 78,-0.0 74,-0.0 0.268 114.1 79.2 97.2 -8.2 21.2 86.9 46.4 31 31 A Y X - 0 0 15 -3,-2.0 3,-1.4 3,-0.1 -3,-0.5 -0.506 68.0-171.3-129.9 60.3 19.1 87.1 43.3 32 32 A P T 3 - 0 0 54 0, 0.0 -30,-0.5 0, 0.0 -5,-0.1 -0.362 69.6 -2.0 -61.1 123.0 16.1 85.0 44.2 33 33 A G T 3 S+ 0 0 64 -7,-0.7 2,-0.5 1,-0.2 -6,-0.1 0.425 97.7 124.7 77.3 2.3 13.7 84.4 41.3 34 34 A L < - 0 0 3 -3,-1.4 2,-0.5 -6,-0.2 -6,-0.4 -0.832 50.4-147.3 -98.5 128.4 15.8 86.3 38.7 35 35 A R - 0 0 50 -2,-0.5 54,-3.0 -3,-0.1 2,-0.4 -0.821 11.5-162.8 -96.5 125.5 16.8 84.5 35.6 36 36 A A E -B 25 0B 1 -11,-2.8 -11,-2.0 -2,-0.5 2,-0.3 -0.876 7.6-145.9-106.9 137.8 20.2 85.6 34.0 37 37 A H E +B 24 0B 1 -2,-0.4 44,-2.7 44,-0.3 2,-0.3 -0.790 23.4 166.8-103.6 148.0 21.1 84.7 30.5 38 38 A Y E -BC 23 80B 21 -15,-1.9 -15,-1.0 -2,-0.3 2,-0.3 -0.986 31.5-125.5-156.5 151.7 24.6 83.9 29.3 39 39 A L E - C 0 79B 1 40,-1.9 40,-1.9 -2,-0.3 2,-0.4 -0.729 18.3-171.0 -97.8 146.7 26.4 82.4 26.4 40 40 A D E + C 0 78B 35 -19,-0.4 2,-0.3 -2,-0.3 38,-0.2 -0.868 21.7 168.5-140.3 96.3 28.8 79.5 26.9 41 41 A E E + C 0 77B 51 36,-3.0 36,-3.3 -2,-0.4 2,-0.1 -0.814 32.7 23.0-120.1 157.2 30.6 78.8 23.8 42 42 A G S S- 0 0 39 -2,-0.3 2,-0.5 34,-0.2 34,-0.2 -0.354 109.9 -12.5 87.5-171.5 33.6 76.7 22.7 43 43 A N > - 0 0 90 32,-0.5 3,-1.9 28,-0.3 -2,-0.1 -0.464 56.5-152.8 -66.8 115.2 34.9 73.7 24.5 44 44 A S T 3 S+ 0 0 67 -2,-0.5 -1,-0.2 1,-0.3 32,-0.1 0.666 95.4 51.8 -64.3 -14.8 33.3 73.5 27.9 45 45 A D T 3 S+ 0 0 137 30,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.075 82.8 134.6-106.8 18.8 36.3 71.6 29.3 46 46 A A < - 0 0 15 -3,-1.9 29,-0.1 2,-0.1 28,-0.0 -0.230 58.3-136.4 -65.7 155.9 38.9 74.2 28.0 47 47 A E S S+ 0 0 148 27,-0.2 2,-0.3 1,-0.0 -1,-0.1 0.885 89.2 62.0 -80.0 -41.6 41.6 75.4 30.3 48 48 A D - 0 0 26 26,-0.2 28,-2.8 70,-0.1 2,-0.5 -0.677 64.8-168.8 -90.8 134.5 41.1 79.0 29.2 49 49 A V E -de 76 118B 6 68,-2.2 70,-3.4 -2,-0.3 2,-0.7 -0.983 10.1-155.7-123.7 124.0 38.0 80.9 29.8 50 50 A F E -de 77 119B 0 26,-2.7 28,-2.6 -2,-0.5 2,-0.7 -0.905 10.9-160.4 -96.2 116.1 37.2 84.3 28.1 51 51 A L E -de 78 120B 0 68,-2.7 70,-2.7 -2,-0.7 2,-0.7 -0.895 10.2-160.5-100.0 108.8 34.7 86.1 30.4 52 52 A C E - e 0 121B 1 26,-3.2 2,-0.4 -2,-0.7 70,-0.2 -0.832 6.2-168.0-100.9 111.6 33.1 88.8 28.2 53 53 A L - 0 0 1 68,-2.4 70,-0.3 -2,-0.7 73,-0.2 -0.827 5.6-152.8-103.9 129.0 31.4 91.7 29.9 54 54 A H - 0 0 1 26,-0.5 2,-0.1 -2,-0.4 69,-0.1 -0.369 7.8-151.4 -92.0 172.2 29.2 94.2 28.1 55 55 A G > - 0 0 0 70,-0.2 3,-1.6 4,-0.2 69,-0.1 -0.281 41.6 -6.4-121.2-153.7 28.4 97.8 29.0 56 56 A E T 3 S- 0 0 1 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.757 121.2 -10.9 -91.7 131.2 25.6 100.5 28.6 57 57 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 162,-0.1 -0.361 115.9 86.2-114.0 58.5 23.1 100.0 26.9 58 58 A T < - 0 0 1 -3,-1.6 28,-0.3 27,-0.1 2,-0.3 -0.068 50.8-151.4-103.1-157.1 24.2 96.8 25.2 59 59 A W > - 0 0 1 26,-0.1 3,-2.7 -3,-0.1 4,-0.3 -0.917 51.5 -63.9-164.1-179.5 24.2 93.0 25.8 60 60 A S G > S+ 0 0 1 1,-0.3 3,-1.9 -2,-0.3 4,-0.1 0.715 119.1 78.6 -52.1 -24.5 26.2 89.9 24.9 61 61 A Y G > S+ 0 0 0 1,-0.3 3,-2.1 2,-0.2 -1,-0.3 0.841 81.1 70.4 -51.4 -32.1 25.2 90.6 21.2 62 62 A L G < S+ 0 0 0 -3,-2.7 3,-0.4 1,-0.3 -1,-0.3 0.825 95.9 49.4 -57.6 -31.1 28.0 93.1 21.4 63 63 A Y G X> S+ 0 0 0 -3,-1.9 4,-2.3 -4,-0.3 3,-1.0 0.329 75.4 114.5 -92.3 10.1 30.6 90.4 21.5 64 64 A R T <4 S+ 0 0 9 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.1 0.720 78.2 45.1 -53.7 -25.9 29.2 88.5 18.5 65 65 A K T 34 S+ 0 0 72 -3,-0.4 4,-0.4 227,-0.2 -1,-0.2 0.682 116.8 45.6 -89.7 -21.7 32.2 89.1 16.2 66 66 A M T <> S+ 0 0 0 -3,-1.0 4,-2.0 -4,-0.1 3,-0.3 0.766 97.1 71.4 -90.5 -32.6 34.7 88.2 18.9 67 67 A I H X S+ 0 0 2 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.925 97.8 48.1 -48.7 -55.3 33.1 85.0 20.3 68 68 A P H > S+ 0 0 61 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.820 109.3 53.8 -58.9 -35.8 33.9 82.9 17.3 69 69 A V H > S+ 0 0 10 -4,-0.4 4,-0.8 -3,-0.3 -2,-0.2 0.942 112.8 42.2 -65.3 -48.0 37.5 84.0 17.2 70 70 A F H <>S+ 0 0 0 -4,-2.0 5,-1.5 1,-0.2 3,-0.4 0.898 114.4 51.3 -65.9 -41.5 38.1 83.1 20.8 71 71 A A H ><5S+ 0 0 16 -4,-2.7 3,-2.1 -5,-0.3 -28,-0.3 0.937 106.6 53.5 -64.4 -42.0 36.2 79.8 20.6 72 72 A E H 3<5S+ 0 0 172 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.744 98.3 66.3 -65.6 -17.2 38.2 78.7 17.5 73 73 A S T 3<5S- 0 0 61 -4,-0.8 -1,-0.3 -3,-0.4 -2,-0.2 0.587 125.1 -97.8 -80.4 -7.4 41.3 79.3 19.4 74 74 A G T < 5S+ 0 0 47 -3,-2.1 -27,-0.2 1,-0.3 -26,-0.2 0.365 83.7 119.1 108.7 0.0 40.4 76.5 21.8 75 75 A A < - 0 0 0 -5,-1.5 -32,-0.5 -29,-0.1 2,-0.4 -0.468 63.1-118.1 -97.7 169.9 38.9 78.4 24.7 76 76 A R E - d 0 49B 38 -28,-2.8 -26,-2.7 -34,-0.2 2,-0.5 -0.784 29.1-152.1 -96.4 145.8 35.5 78.4 26.4 77 77 A V E -Cd 41 50B 2 -36,-3.3 -36,-3.0 -2,-0.4 2,-0.4 -0.986 10.1-169.9-126.3 127.5 33.8 81.8 26.2 78 78 A I E +Cd 40 51B 0 -28,-2.6 -26,-3.2 -2,-0.5 -38,-0.2 -0.958 8.6 173.7-112.5 126.7 31.3 83.0 28.8 79 79 A A E -C 39 0B 0 -40,-1.9 -40,-1.9 -2,-0.4 2,-0.2 -0.823 11.3-169.4-137.9 97.5 29.3 86.2 27.9 80 80 A P E -C 38 0B 5 0, 0.0 2,-0.5 0, 0.0 -26,-0.5 -0.473 19.3-133.2 -87.1 157.7 26.6 87.1 30.4 81 81 A D - 0 0 0 -44,-2.7 -44,-0.3 -2,-0.2 -22,-0.1 -0.911 29.4-123.9-102.6 128.6 23.8 89.7 30.0 82 82 A F > - 0 0 3 -2,-0.5 3,-2.1 -27,-0.1 6,-0.3 -0.413 39.2 -86.7 -67.3 156.4 23.5 91.8 33.2 83 83 A F T 3 S+ 0 0 0 1,-0.3 7,-0.2 4,-0.1 -1,-0.1 -0.380 122.9 36.6 -58.7 138.6 20.1 92.0 34.9 84 84 A G T 3 S+ 0 0 0 5,-1.9 135,-0.3 1,-0.2 2,-0.3 0.248 112.8 75.1 95.0 -4.5 18.2 94.8 33.0 85 85 A F S X S- 0 0 0 -3,-2.1 3,-1.7 4,-0.3 -1,-0.2 -0.888 90.0 -15.6-136.5 162.3 19.8 93.8 29.6 86 86 A G T 3 S- 0 0 0 -28,-0.3 -79,-0.2 -2,-0.3 -27,-0.1 -0.163 121.1 -22.7 48.7-128.3 19.7 91.3 26.8 87 87 A K T 3 S+ 0 0 25 -81,-0.1 -1,-0.2 -50,-0.1 -49,-0.1 0.414 110.2 106.7 -95.0 2.0 17.9 88.1 27.6 88 88 A S S < S- 0 0 1 -3,-1.7 -81,-0.4 -6,-0.3 -52,-0.2 -0.375 83.2 -89.4 -76.8 161.8 18.3 88.5 31.4 89 89 A D - 0 0 7 -54,-3.0 -5,-1.9 -83,-0.1 -4,-0.3 -0.336 40.6-136.2 -67.7 153.9 15.4 89.4 33.6 90 90 A K E -A 5 0A 0 -85,-3.4 -85,-2.0 -7,-0.2 127,-0.1 -0.898 3.0-139.7-125.1 102.4 14.8 93.1 34.2 91 91 A P E -A 4 0A 1 0, 0.0 -87,-0.3 0, 0.0 127,-0.3 -0.287 15.7-143.2 -52.2 136.7 14.1 94.7 37.6 92 92 A V S S+ 0 0 34 -89,-2.4 2,-0.5 125,-0.1 -88,-0.1 0.662 74.7 72.9 -83.8 -15.4 11.4 97.4 37.0 93 93 A D > - 0 0 85 -90,-0.5 3,-2.0 1,-0.1 4,-0.4 -0.860 67.5-147.1-107.0 131.8 12.7 99.9 39.6 94 94 A E G > S+ 0 0 48 -2,-0.5 3,-1.2 1,-0.3 -1,-0.1 0.796 96.8 68.2 -58.8 -30.1 15.8 102.0 39.0 95 95 A E G 3 S+ 0 0 169 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.769 89.8 64.2 -63.4 -21.7 16.4 102.0 42.7 96 96 A D G < S+ 0 0 45 -3,-2.0 2,-0.6 2,-0.0 -1,-0.2 0.697 86.6 83.3 -73.9 -20.2 17.2 98.2 42.6 97 97 A Y < + 0 0 0 -3,-1.2 2,-0.3 -4,-0.4 3,-0.1 -0.803 55.5 148.9 -91.1 121.2 20.2 98.8 40.4 98 98 A T > - 0 0 49 -2,-0.6 4,-1.7 1,-0.1 5,-0.2 -0.853 59.9-101.4-137.9 172.6 23.4 99.7 42.1 99 99 A F H > S+ 0 0 3 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.952 123.6 45.8 -59.7 -49.2 27.1 99.1 41.6 100 100 A E H > S+ 0 0 76 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.860 106.0 59.8 -63.5 -35.6 27.1 96.3 44.2 101 101 A F H > S+ 0 0 24 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.931 114.3 35.9 -58.7 -46.5 24.0 94.7 42.8 102 102 A H H X S+ 0 0 0 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.872 118.4 52.0 -77.0 -34.6 25.7 94.2 39.4 103 103 A R H X S+ 0 0 24 -4,-3.0 4,-1.6 -5,-0.2 -2,-0.2 0.926 108.7 48.7 -68.5 -41.0 29.1 93.5 41.0 104 104 A N H X S+ 0 0 66 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.804 104.8 60.3 -66.6 -28.4 27.8 90.8 43.3 105 105 A F H X S+ 0 0 0 -4,-1.0 4,-2.3 -5,-0.3 -1,-0.2 0.917 105.3 49.8 -62.2 -43.3 26.0 89.1 40.4 106 106 A L H X S+ 0 0 1 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.890 109.7 47.9 -63.7 -43.7 29.3 88.7 38.6 107 107 A L H X S+ 0 0 40 -4,-1.6 4,-2.1 1,-0.2 -1,-0.2 0.929 113.5 50.2 -66.0 -39.6 31.0 87.1 41.7 108 108 A A H X S+ 0 0 13 -4,-2.3 4,-3.0 2,-0.2 -2,-0.2 0.886 110.8 48.4 -61.9 -42.3 28.0 84.8 42.0 109 109 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -1,-0.2 0.907 110.8 50.8 -62.2 -48.8 28.1 83.8 38.4 110 110 A I H <>S+ 0 0 6 -4,-2.4 5,-1.6 1,-0.2 4,-0.5 0.875 114.9 42.8 -62.2 -38.6 31.8 83.1 38.6 111 111 A E H ><5S+ 0 0 127 -4,-2.1 3,-0.8 -5,-0.2 -2,-0.2 0.953 111.4 53.7 -73.5 -45.2 31.4 81.0 41.6 112 112 A R H 3<5S+ 0 0 107 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.892 117.9 36.5 -52.7 -45.3 28.3 79.2 40.4 113 113 A L T 3<5S- 0 0 29 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.516 103.5-133.5 -89.2 -2.5 30.1 78.2 37.2 114 114 A D T < 5 - 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0 0 58 0, 0.0 3,-2.1 0, 0.0 5,-0.7 0.584 69.5-139.8 -81.6 165.8 33.1 118.0 26.2 169 169 A A T 3 5S+ 0 0 77 1,-0.3 5,-0.3 4,-0.1 -2,-0.1 0.782 105.2 49.4 -58.8 -28.6 29.4 118.9 25.8 170 170 A D T 3 5S+ 0 0 80 3,-0.2 -1,-0.3 4,-0.1 91,-0.1 0.274 106.2 66.7 -94.2 11.3 29.0 116.3 23.0 171 171 A G T X>5S- 0 0 0 -3,-2.1 4,-2.5 90,-0.1 3,-0.8 0.413 121.3 -18.7 -96.3-125.3 30.7 113.5 25.0 172 172 A F H 3>5S+ 0 0 7 -8,-0.7 4,-3.2 89,-0.3 5,-0.4 0.873 134.3 62.4 -55.0 -36.5 29.3 112.0 28.2 173 173 A T H 3> S+ 0 0 25 -3,-0.8 4,-2.6 -6,-0.3 -1,-0.2 0.895 114.1 55.4 -69.5 -44.4 25.3 114.1 25.2 175 175 A W H X S+ 0 0 4 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.953 111.3 42.1 -53.2 -55.9 25.4 110.4 26.0 176 176 A K H X S+ 0 0 60 -4,-3.2 4,-2.8 1,-0.2 5,-0.4 0.915 111.8 54.8 -60.7 -44.7 23.6 110.7 29.2 177 177 A Y H X S+ 0 0 152 -4,-1.8 4,-1.6 -5,-0.4 -1,-0.2 0.943 107.7 51.0 -54.6 -46.9 21.0 113.2 27.9 178 178 A D H < S+ 0 0 20 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.780 118.2 38.6 -59.1 -34.7 20.1 110.8 25.0 179 179 A L H < S+ 0 0 1 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.856 121.2 34.1 -88.5 -42.6 19.6 107.9 27.5 180 180 A V H < S+ 0 0 35 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.662 114.6 51.5 -92.3 -18.4 17.9 109.4 30.6 181 181 A T S < S+ 0 0 68 -4,-1.6 -3,-0.1 -5,-0.4 -2,-0.1 0.916 80.0 89.7 -89.4 -45.9 15.7 112.1 29.2 182 182 A P - 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0 0 13 -3,-1.8 2,-0.1 -7,-0.2 -3,-0.0 -0.416 63.9-129.0 -66.8 144.6 26.0 99.5 12.3 199 199 A T > - 0 0 70 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.379 30.0-102.1 -86.4 172.4 23.6 98.1 9.7 200 200 A E H > S+ 0 0 152 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.904 122.2 52.8 -60.3 -39.7 19.9 98.5 10.4 201 201 A A H > S+ 0 0 42 2,-0.2 4,-1.3 1,-0.2 -185,-0.3 0.893 109.7 48.9 -61.1 -45.6 19.6 94.8 11.4 202 202 A E H > S+ 0 0 20 2,-0.2 4,-0.9 1,-0.2 3,-0.4 0.930 110.0 51.3 -60.9 -45.7 22.4 95.2 13.9 203 203 A A H >X S+ 0 0 0 -4,-2.3 3,-0.9 1,-0.3 4,-0.7 0.899 107.3 53.4 -59.8 -41.2 20.8 98.4 15.4 204 204 A S H >X S+ 0 0 64 -4,-2.1 4,-1.6 -5,-0.2 3,-0.7 0.839 98.1 63.6 -65.4 -27.1 17.6 96.6 15.8 205 205 A A H 3< S+ 0 0 0 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.2 0.800 99.9 56.1 -66.5 -25.3 19.2 93.8 17.7 206 206 A Y H << S+ 0 0 0 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.709 109.8 43.5 -78.9 -19.8 20.1 96.5 20.3 207 207 A A H X< S+ 0 0 18 -3,-0.7 3,-1.9 -4,-0.7 -2,-0.2 0.688 90.5 91.3 -97.1 -18.8 16.4 97.4 20.7 208 208 A A T 3< S+ 0 0 7 -4,-1.6 -2,-0.1 1,-0.3 -1,-0.1 0.820 80.2 55.7 -44.1 -44.2 15.3 93.8 20.8 209 209 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.728 102.6 61.0 -68.0 -19.1 15.4 93.4 24.6 210 210 A F < + 0 0 11 -3,-1.9 -23,-0.2 1,-0.2 3,-0.1 -0.763 48.7 171.9-118.1 95.0 13.2 96.4 25.3 211 211 A P S S- 0 0 51 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.820 76.9 -8.1 -62.8 -32.2 9.6 96.3 24.0 212 212 A D S > S- 0 0 80 -28,-0.0 3,-2.1 -26,-0.0 4,-0.3 -0.957 85.1 -82.5-156.3 171.4 8.7 99.5 25.9 213 213 A T G > S+ 0 0 60 -2,-0.3 3,-1.5 1,-0.3 4,-0.1 0.711 114.3 74.0 -55.5 -20.1 10.0 101.9 28.5 214 214 A S G 3 S+ 0 0 55 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.747 95.7 50.6 -67.1 -19.7 9.0 99.6 31.3 215 215 A Y G < S+ 0 0 34 -3,-2.1 3,-0.3 1,-0.2 -1,-0.3 0.444 96.1 77.3 -92.9 -1.7 11.8 97.2 30.5 216 216 A Q <> + 0 0 7 -3,-1.5 4,-2.2 -4,-0.3 5,-0.2 0.236 50.7 108.8 -98.1 17.0 14.4 100.1 30.5 217 217 A A H > S+ 0 0 0 -3,-0.4 4,-1.7 1,-0.2 -1,-0.2 0.861 84.0 47.6 -61.0 -37.4 15.1 100.8 34.2 218 218 A G H > S+ 0 0 1 -3,-0.3 4,-1.6 -127,-0.3 -1,-0.2 0.867 109.9 54.7 -70.1 -33.6 18.6 99.3 34.1 219 219 A V H 4 S+ 0 0 0 -135,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.892 109.7 46.3 -61.5 -47.5 19.3 101.3 30.9 220 220 A R H X S+ 0 0 54 -4,-2.2 4,-0.8 1,-0.2 -1,-0.2 0.831 110.6 52.7 -68.8 -32.4 18.3 104.5 32.6 221 221 A K H X S+ 0 0 41 -4,-1.7 4,-1.9 -5,-0.2 -2,-0.2 0.857 92.6 70.6 -76.5 -32.7 20.3 104.0 35.8 222 222 A F H X S+ 0 0 0 -4,-1.6 4,-0.7 1,-0.2 3,-0.2 0.897 100.3 45.1 -52.8 -50.1 23.7 103.2 34.3 223 223 A P H >> S+ 0 0 1 0, 0.0 4,-1.4 0, 0.0 3,-0.8 0.895 110.5 55.3 -64.8 -34.5 24.5 106.7 33.1 224 224 A K H 3X S+ 0 0 55 -4,-0.8 4,-2.5 1,-0.2 -2,-0.2 0.848 103.3 55.8 -63.3 -35.8 23.3 108.1 36.4 225 225 A M H 3< S+ 0 0 16 -4,-1.9 -1,-0.2 2,-0.2 -3,-0.1 0.664 103.2 54.7 -72.6 -17.0 25.8 105.9 38.3 226 226 A V H << S+ 0 0 5 -3,-0.8 3,-0.3 -4,-0.7 -1,-0.2 0.867 115.4 39.5 -80.3 -36.1 28.6 107.3 36.3 227 227 A A H < S+ 0 0 44 -4,-1.4 2,-0.5 1,-0.2 -2,-0.2 0.799 124.2 37.7 -78.9 -35.8 27.6 110.8 37.3 228 228 A Q S < S- 0 0 139 -4,-2.5 2,-0.4 -5,-0.2 -1,-0.2 -0.834 76.6-168.7-121.9 91.5 26.7 110.0 40.9 229 229 A R - 0 0 38 -2,-0.5 2,-0.1 -3,-0.3 -3,-0.1 -0.698 14.9-139.4 -82.9 127.1 29.1 107.4 42.4 230 230 A D > - 0 0 72 -2,-0.4 4,-2.3 -5,-0.1 5,-0.2 -0.376 26.0-105.3 -82.0 166.6 28.1 105.9 45.7 231 231 A Q H > S+ 0 0 121 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.850 119.7 54.3 -59.8 -40.6 30.6 105.4 48.5 232 232 A A H > S+ 0 0 31 2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.920 109.8 49.5 -59.4 -44.7 30.8 101.6 48.1 233 233 A C H > S+ 0 0 3 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.933 113.3 46.5 -58.8 -47.6 31.6 102.2 44.4 234 234 A I H X S+ 0 0 27 -4,-2.3 4,-2.4 2,-0.2 -80,-0.2 0.954 114.8 44.8 -61.1 -49.3 34.3 104.7 45.3 235 235 A D H X S+ 0 0 88 -4,-3.2 4,-2.2 2,-0.2 5,-0.2 0.960 115.6 46.7 -62.3 -49.7 35.9 102.6 47.9 236 236 A I H X S+ 0 0 22 -4,-3.0 4,-1.7 -5,-0.2 -2,-0.2 0.958 114.9 46.8 -58.2 -50.3 35.8 99.4 45.8 237 237 A S H X S+ 0 0 0 -4,-2.9 4,-1.2 -5,-0.3 -1,-0.2 0.863 110.5 53.0 -61.8 -33.8 37.2 101.2 42.7 238 238 A T H X S+ 0 0 48 -4,-2.4 4,-1.0 -5,-0.3 3,-0.3 0.919 108.5 49.2 -69.5 -38.7 39.9 102.9 44.7 239 239 A E H X S+ 0 0 125 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.824 104.7 60.1 -68.6 -29.4 41.1 99.6 46.1 240 240 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 -5,-0.2 5,-0.3 0.883 95.1 63.2 -66.9 -31.4 41.1 98.1 42.7 241 241 A I H X S+ 0 0 13 -4,-1.2 4,-2.2 -3,-0.3 -1,-0.2 0.945 103.1 48.6 -57.6 -44.8 43.6 100.7 41.6 242 242 A S H X>S+ 0 0 52 -4,-1.0 4,-2.5 2,-0.2 5,-0.6 0.854 107.7 55.2 -62.3 -35.4 46.1 99.3 44.0 243 243 A F H X>S+ 0 0 11 -4,-1.3 5,-2.8 3,-0.2 4,-2.0 0.952 111.1 43.5 -60.0 -53.8 45.5 95.7 42.8 244 244 A W H <5S+ 0 0 1 -4,-2.1 32,-2.6 3,-0.2 -2,-0.2 0.857 117.7 45.7 -60.7 -41.8 46.3 96.6 39.2 245 245 A Q H <5S+ 0 0 99 -4,-2.2 -2,-0.2 -5,-0.3 -1,-0.2 0.899 133.3 9.7 -72.9 -41.9 49.3 98.6 40.1 246 246 A N H <5S+ 0 0 98 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.736 130.4 39.5-112.8 -28.2 51.0 96.3 42.7 247 247 A D T < - h 0 284B 0 -2,-0.5 3,-1.5 6,-0.2 28,-0.2 -0.783 21.8-159.3 -84.8 102.0 38.7 103.1 20.1 258 258 A M T 3 S+ 0 0 58 26,-1.8 30,-0.2 -2,-1.1 -1,-0.2 0.663 81.8 56.1 -59.4 -24.7 40.3 106.4 19.0 259 259 A K T 3 S+ 0 0 130 28,-2.7 2,-0.4 25,-0.4 -1,-0.3 0.393 75.4 121.6 -92.6 7.8 37.1 108.2 18.1 260 260 A D < - 0 0 14 -3,-1.5 4,-0.4 28,-0.4 -89,-0.1 -0.610 44.5-166.1 -74.3 126.7 35.4 107.7 21.4 261 261 A K S S+ 0 0 108 -2,-0.4 -89,-0.3 -91,-0.1 -1,-0.2 0.562 85.6 43.8 -83.5 -13.3 34.5 111.1 23.0 262 262 A L S S+ 0 0 2 -91,-0.2 -98,-0.1 -90,-0.1 -90,-0.1 0.913 128.1 9.8 -93.3 -68.7 33.9 109.4 26.3 263 263 A L S S+ 0 0 1 -115,-0.1 -6,-0.2 -6,-0.1 -114,-0.1 -0.305 93.5 127.5-116.6 45.8 36.6 106.8 27.3 264 264 A G S >> S- 0 0 2 -4,-0.4 4,-2.7 -116,-0.1 3,-2.1 0.288 77.9 -45.3 -80.1-156.3 39.2 107.5 24.6 265 265 A P H 3> S+ 0 0 40 0, 0.0 4,-2.0 0, 0.0 -7,-0.1 0.777 129.0 61.3 -52.6 -36.2 42.9 108.2 24.9 266 266 A D H 34 S+ 0 0 115 1,-0.2 -3,-0.1 2,-0.2 -102,-0.0 0.636 116.9 33.1 -73.2 -6.4 42.7 110.7 27.7 267 267 A V H <> S+ 0 0 1 -3,-2.1 4,-1.7 3,-0.1 -1,-0.2 0.713 119.3 52.3-105.2 -40.0 41.2 108.1 29.9 268 268 A M H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.826 104.0 52.9 -67.1 -38.6 43.1 105.0 28.4 269 269 A Y H X S+ 0 0 97 -4,-2.0 4,-1.6 -5,-0.2 -1,-0.2 0.952 111.4 49.1 -64.8 -46.3 46.7 106.3 28.7 270 270 A P H > S+ 0 0 40 0, 0.0 4,-1.2 0, 0.0 -2,-0.2 0.920 112.4 47.6 -60.9 -38.8 46.0 107.0 32.4 271 271 A M H X S+ 0 0 1 -4,-1.7 4,-1.1 1,-0.2 3,-0.4 0.908 105.3 60.6 -66.8 -38.4 44.6 103.5 32.8 272 272 A K H < S+ 0 0 71 -4,-2.6 3,-0.5 1,-0.2 6,-0.3 0.873 102.4 50.8 -56.7 -38.8 47.6 102.1 31.0 273 273 A A H < S+ 0 0 80 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.792 107.2 54.9 -70.9 -29.4 50.0 103.4 33.6 274 274 A L H < S+ 0 0 15 -4,-1.2 2,-0.7 -3,-0.4 -1,-0.2 0.686 91.3 81.1 -77.8 -19.9 48.0 101.9 36.4 275 275 A I S >< S- 0 0 4 -4,-1.1 3,-2.1 -3,-0.5 -30,-0.2 -0.781 86.6-124.0 -92.5 113.6 48.0 98.4 35.1 276 276 A N T 3 S+ 0 0 74 -32,-2.6 -2,-0.1 -2,-0.7 -30,-0.1 -0.374 90.3 1.1 -59.3 129.8 51.2 96.7 35.9 277 277 A G T 3 S+ 0 0 63 1,-0.2 -25,-0.3 -4,-0.1 -1,-0.3 0.497 83.5 159.1 72.4 9.0 52.9 95.4 32.8 278 278 A C < - 0 0 13 -3,-2.1 -1,-0.2 -6,-0.3 -25,-0.1 -0.436 32.2-140.4 -60.7 135.3 50.3 96.7 30.4 279 279 A P - 0 0 35 0, 0.0 -1,-0.1 0, 0.0 -25,-0.0 -0.174 37.8 -55.6 -88.9-172.9 52.0 96.9 26.9 280 280 A E - 0 0 177 1,-0.1 -26,-0.3 -2,-0.0 2,-0.1 -0.373 68.5-112.5 -58.3 136.6 51.7 99.5 24.2 281 281 A P - 0 0 15 0, 0.0 2,-0.8 0, 0.0 -26,-0.2 -0.392 13.6-122.9 -78.3 151.6 48.0 99.9 23.3 282 282 A L E -h 255 0B 42 -28,-3.1 -26,-2.9 -2,-0.1 2,-0.6 -0.794 30.0-154.8 -87.8 111.9 46.5 98.9 20.0 283 283 A E E -h 256 0B 92 -2,-0.8 2,-0.8 -28,-0.2 -26,-0.2 -0.812 5.1-159.9 -92.2 126.4 44.9 102.1 18.7 284 284 A I E > -h 257 0B 8 -28,-3.0 -26,-1.8 -2,-0.6 3,-0.9 -0.888 3.0-163.6-107.6 103.4 42.1 101.5 16.3 285 285 A A T 3 S+ 0 0 65 -2,-0.8 -1,-0.2 1,-0.2 -28,-0.0 0.807 83.3 42.7 -56.2 -37.4 41.7 104.7 14.4 286 286 A D T 3 S+ 0 0 107 -28,-0.1 2,-0.3 8,-0.0 -1,-0.2 0.545 92.1 98.4 -94.2 -1.9 38.2 104.1 13.1 287 287 A A < - 0 0 0 -3,-0.9 -28,-2.7 -31,-0.2 -27,-0.4 -0.650 50.7-167.5 -85.8 140.6 36.6 102.6 16.1 288 288 A G - 0 0 21 -2,-0.3 -28,-0.4 2,-0.3 -1,-0.1 0.135 56.8 -49.4 -99.4-144.7 34.4 104.7 18.4 289 289 A H S S+ 0 0 4 -95,-0.4 2,-1.8 -30,-0.2 3,-0.2 0.878 126.9 66.4 -62.2 -41.2 33.1 103.8 21.9 290 290 A F > + 0 0 5 -96,-0.4 3,-1.8 1,-0.2 -2,-0.3 -0.591 62.4 169.7 -85.8 75.0 31.8 100.3 20.9 291 291 A V G > + 0 0 0 -2,-1.8 3,-2.0 1,-0.3 -1,-0.2 0.800 68.0 71.1 -56.9 -33.8 35.3 98.9 20.1 292 292 A Q G > S+ 0 0 0 1,-0.3 3,-2.2 -3,-0.2 -1,-0.3 0.693 80.5 72.7 -57.5 -26.0 33.7 95.4 19.9 293 293 A E G < S+ 0 0 9 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.682 106.9 36.8 -65.7 -14.6 32.0 96.5 16.6 294 294 A F G <> S+ 0 0 58 -3,-2.0 4,-0.9 -4,-0.2 3,-0.4 -0.212 91.0 130.6-123.2 34.4 35.6 96.2 15.1 295 295 A G H <> + 0 0 0 -3,-2.2 4,-3.4 1,-0.2 5,-0.2 0.686 47.5 71.2 -67.2 -29.6 36.1 93.2 17.4 296 296 A E H > S+ 0 0 93 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.921 102.6 46.3 -56.7 -42.7 37.5 90.6 15.1 297 297 A Q H > S+ 0 0 88 -3,-0.4 4,-2.4 2,-0.2 5,-0.3 0.890 113.4 49.4 -63.5 -43.7 40.8 92.5 14.8 298 298 A V H X S+ 0 0 0 -4,-0.9 4,-2.3 2,-0.2 5,-0.2 0.924 111.8 47.8 -65.1 -43.8 40.9 93.0 18.5 299 299 A A H X S+ 0 0 0 -4,-3.4 4,-2.2 1,-0.2 5,-0.2 0.959 114.0 47.3 -62.0 -47.7 40.3 89.4 19.2 300 300 A R H X S+ 0 0 122 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.872 113.7 46.3 -60.3 -43.6 42.9 88.3 16.7 301 301 A E H X S+ 0 0 69 -4,-2.4 4,-3.1 2,-0.2 -1,-0.2 0.921 110.8 51.2 -69.1 -42.2 45.6 90.6 17.9 302 302 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.3 5,-0.2 0.943 111.6 48.3 -59.9 -45.7 45.1 89.9 21.6 303 303 A L H X S+ 0 0 34 -4,-2.2 4,-2.2 -5,-0.2 5,-0.3 0.915 111.4 50.8 -62.2 -41.3 45.3 86.1 20.9 304 304 A K H X S+ 0 0 108 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.971 111.3 47.5 -61.7 -46.1 48.4 86.8 18.9 305 305 A H H < S+ 0 0 50 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.906 113.4 47.7 -58.2 -43.9 50.0 88.8 21.7 306 306 A F H >< S+ 0 0 1 -4,-2.6 3,-0.7 -5,-0.2 -1,-0.2 0.877 108.3 52.4 -67.8 -40.7 49.1 86.2 24.4 307 307 A A H 3< S+ 0 0 64 -4,-2.2 2,-2.9 1,-0.3 3,-0.5 0.959 94.9 71.4 -60.1 -47.5 50.4 83.2 22.5 308 308 A E T 3< S+ 0 0 141 -4,-2.0 -1,-0.3 -5,-0.3 -2,-0.1 0.137 110.9 32.3 -59.8 31.4 53.6 85.1 22.1 309 309 A T < 0 0 89 -2,-2.9 -1,-0.3 -3,-0.7 -58,-0.1 -0.209 360.0 360.0 172.8 76.5 54.0 84.4 25.8 310 310 A E 0 0 165 -3,-0.5 -2,-0.1 0, 0.0 -3,-0.1 0.295 360.0 360.0 176.1 360.0 52.5 81.0 26.9