==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHALOGENASE 18-MAY-98 1BEZ . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: XANTHOBACTER AUTOTROPHICUS; . AUTHOR I.S.RIDDER,G.J.VOS,H.J.ROZEBOOM,K.H.KALK,B.W.DIJKSTRA . 310 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12342.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 220 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 4.8 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 . 1 0.3 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 . 26 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 28.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.3 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 1 2 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 0 3 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 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 . 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 0 227 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 94.8 11.5 18.8 46.7 2 2 A V - 0 0 48 1,-0.2 2,-0.6 31,-0.0 29,-0.0 0.993 360.0-159.4 56.3 86.0 12.6 19.2 43.1 3 3 A N + 0 0 103 2,-0.0 89,-2.5 90,-0.0 90,-0.5 -0.743 28.2 163.9 -86.1 117.3 9.7 19.7 40.8 4 4 A A E -A 91 0A 31 -2,-0.6 2,-0.3 87,-0.3 211,-0.1 -0.930 28.2-144.3-137.9 164.1 10.9 18.8 37.3 5 5 A I E -A 90 0A 47 85,-1.7 85,-3.0 -2,-0.3 2,-0.5 -0.914 13.7-133.5-128.8 155.7 9.6 18.0 33.9 6 6 A R - 0 0 114 -2,-0.3 83,-0.1 83,-0.2 82,-0.1 -0.937 21.7-121.1-113.8 132.1 10.8 15.6 31.2 7 7 A T - 0 0 9 -2,-0.5 203,-0.1 81,-0.4 201,-0.0 -0.508 38.9-106.5 -69.5 126.6 11.1 16.6 27.6 8 8 A P > - 0 0 62 0, 0.0 3,-1.6 0, 0.0 4,-0.2 -0.346 24.1-129.0 -55.4 135.3 8.9 14.2 25.4 9 9 A D G > S+ 0 0 97 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.733 101.7 73.8 -59.9 -25.4 11.2 11.8 23.6 10 10 A Q G > S+ 0 0 158 1,-0.3 3,-1.4 2,-0.2 4,-0.3 0.751 82.8 71.5 -61.4 -22.9 9.5 12.6 20.2 11 11 A R G < S+ 0 0 99 -3,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.665 98.6 47.7 -67.2 -17.0 11.4 15.9 20.3 12 12 A F G X S+ 0 0 14 -3,-1.9 3,-1.0 -4,-0.2 -1,-0.3 0.279 82.2 101.0-107.8 9.1 14.7 14.0 19.6 13 13 A S T < S+ 0 0 101 -3,-1.4 -2,-0.1 1,-0.2 -1,-0.1 0.859 85.9 37.8 -62.4 -42.7 13.4 11.9 16.8 14 14 A N T 3 S+ 0 0 155 -4,-0.3 -1,-0.2 -3,-0.2 -2,-0.1 -0.088 79.5 156.1-105.8 38.4 14.9 14.0 13.9 15 15 A L X - 0 0 31 -3,-1.0 2,-0.5 3,-0.1 3,-0.5 -0.325 42.8-121.5 -65.7 141.3 18.2 14.9 15.4 16 16 A D T 3 S- 0 0 52 185,-0.3 -1,-0.1 1,-0.2 -2,-0.0 -0.744 82.8 -17.0 -89.7 122.8 21.0 15.7 12.9 17 17 A Q T 3 S+ 0 0 142 -2,-0.5 -1,-0.2 1,-0.1 -2,-0.0 0.859 99.0 120.7 53.0 45.1 24.1 13.6 13.2 18 18 A Y < + 0 0 20 -3,-0.5 -3,-0.1 1,-0.1 -1,-0.1 -0.571 17.0 148.9-135.6 69.4 23.3 12.3 16.7 19 19 A P + 0 0 107 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 0.165 31.8 127.3 -87.6 17.2 23.1 8.5 16.4 20 20 A F - 0 0 17 1,-0.1 21,-0.1 21,-0.0 44,-0.0 -0.671 61.2-122.6 -83.2 124.3 24.4 7.9 20.0 21 21 A S - 0 0 79 -2,-0.5 19,-0.5 19,-0.1 2,-0.1 -0.388 28.0-108.3 -67.9 138.8 22.1 5.7 22.1 22 22 A P - 0 0 58 0, 0.0 2,-0.3 0, 0.0 17,-0.1 -0.411 30.7-175.1 -73.5 140.4 20.6 7.1 25.4 23 23 A N E -B 38 0B 51 15,-1.1 15,-2.0 -2,-0.1 2,-0.3 -0.964 9.9-162.4-130.0 143.1 21.7 5.9 28.8 24 24 A Y E -B 37 0B 52 -2,-0.3 2,-0.5 13,-0.2 13,-0.2 -0.968 15.7-160.3-135.0 147.7 20.0 7.1 32.0 25 25 A L E -B 36 0B 4 11,-2.1 11,-2.1 -2,-0.3 3,-0.3 -0.980 18.3-163.0-127.6 109.4 20.8 7.2 35.7 26 26 A D E +B 35 0B 93 -2,-0.5 9,-0.2 9,-0.2 5,-0.0 -0.703 64.7 6.6 -93.1 150.8 17.8 7.6 37.9 27 27 A D E S- 0 0 99 7,-0.8 -1,-0.2 4,-0.4 8,-0.1 0.915 73.6-173.2 44.4 62.2 18.0 8.7 41.5 28 28 A L E > -B 31 0B 6 3,-0.7 3,-3.0 6,-0.5 2,-0.2 -0.462 49.8 -70.3 -74.4 156.9 21.6 9.5 41.9 29 29 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 79,-0.1 -0.344 127.4 9.5 -54.9 114.9 22.7 10.4 45.5 30 30 A G T 3 S+ 0 0 66 -2,-0.2 75,-0.1 -3,-0.1 74,-0.0 0.436 114.4 85.8 93.9 1.9 21.0 13.7 46.2 31 31 A Y E X +B 28 0B 12 -3,-3.0 3,-1.1 3,-0.1 -3,-0.7 -0.456 58.4 177.5-132.3 59.8 18.9 13.7 43.0 32 32 A P E 3 S+ 0 0 90 0, 0.0 3,-0.1 0, 0.0 -6,-0.0 -0.405 71.3 8.1 -67.7 137.4 15.7 11.7 43.8 33 33 A G E 3 S+ 0 0 54 1,-0.2 2,-0.5 -2,-0.1 -29,-0.1 0.293 101.1 119.5 76.8 -9.1 13.2 11.4 41.1 34 34 A L E < - 0 0 4 -3,-1.1 -7,-0.8 -6,-0.2 2,-0.5 -0.790 50.4-156.2 -96.3 122.9 15.6 13.0 38.6 35 35 A R E -B 26 0B 46 -2,-0.5 54,-2.8 -9,-0.2 2,-0.4 -0.846 9.4-158.9 -98.4 127.3 16.6 11.1 35.5 36 36 A A E -B 25 0B 0 -11,-2.1 -11,-2.1 -2,-0.5 2,-0.3 -0.911 4.0-147.5-109.8 133.6 19.9 12.1 34.0 37 37 A H E +B 24 0B 0 -2,-0.4 44,-2.9 44,-0.4 2,-0.3 -0.731 24.5 160.5 -98.5 149.4 20.8 11.3 30.4 38 38 A Y E -BC 23 80B 19 -15,-2.0 -15,-1.1 -2,-0.3 2,-0.3 -0.966 33.7-120.3-162.9 151.4 24.4 10.6 29.2 39 39 A L E - C 0 79B 1 40,-1.3 40,-1.5 -2,-0.3 2,-0.4 -0.771 17.1-170.5 -99.6 144.1 26.2 9.0 26.3 40 40 A D E + C 0 78B 35 -19,-0.5 2,-0.3 -2,-0.3 38,-0.2 -0.876 22.4 165.1-135.6 95.3 28.5 6.0 26.7 41 41 A E E + C 0 77B 50 36,-2.2 36,-2.6 -2,-0.4 2,-0.1 -0.808 35.4 23.3-115.3 158.5 30.3 5.4 23.4 42 42 A G S S- 0 0 37 -2,-0.3 2,-0.3 34,-0.2 34,-0.2 -0.254 110.1 -10.2 82.4-175.5 33.3 3.3 22.5 43 43 A N > - 0 0 84 32,-0.3 3,-1.8 28,-0.3 -2,-0.1 -0.387 55.1-156.3 -60.8 115.0 34.8 0.4 24.3 44 44 A S T 3 S+ 0 0 70 -2,-0.3 -1,-0.2 1,-0.3 32,-0.1 0.607 97.0 49.9 -68.2 -13.5 33.1 0.1 27.7 45 45 A D T 3 S+ 0 0 140 30,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.127 85.9 135.9-108.0 16.1 36.1 -1.7 29.0 46 46 A A < - 0 0 20 -3,-1.8 29,-0.1 1,-0.1 28,-0.0 -0.321 56.8-138.0 -66.2 147.1 38.5 0.9 27.6 47 47 A E S S+ 0 0 143 27,-0.3 2,-0.4 -2,-0.0 -1,-0.1 0.866 88.1 57.4 -73.6 -38.7 41.4 2.1 29.8 48 48 A D - 0 0 37 26,-0.3 28,-2.9 70,-0.0 2,-0.4 -0.792 66.6-168.9 -99.4 137.5 40.9 5.8 28.8 49 49 A V E -de 76 118B 5 68,-2.2 70,-2.8 -2,-0.4 2,-0.8 -0.986 11.5-150.6-130.0 123.2 37.7 7.6 29.4 50 50 A F E -de 77 119B 1 26,-2.7 28,-2.3 -2,-0.4 2,-0.9 -0.835 8.0-159.8 -94.7 106.5 36.8 11.1 27.9 51 51 A L E -de 78 120B 1 68,-2.0 70,-2.8 -2,-0.8 2,-0.7 -0.788 11.5-165.8 -87.5 104.2 34.4 12.9 30.2 52 52 A C E - e 0 121B 1 26,-2.7 2,-0.5 -2,-0.9 70,-0.2 -0.843 2.9-168.2 -97.7 113.6 32.9 15.6 27.9 53 53 A L E - e 0 122B 1 68,-2.6 70,-0.6 -2,-0.7 73,-0.2 -0.873 5.7-153.2-107.9 122.3 31.0 18.3 29.7 54 54 A H - 0 0 1 26,-0.6 2,-0.1 -2,-0.5 69,-0.1 -0.188 9.0-154.2 -83.6 176.8 28.8 20.8 27.9 55 55 A G > - 0 0 0 70,-0.2 3,-1.1 4,-0.2 -1,-0.1 -0.301 38.0 -2.9-127.5-149.5 27.8 24.4 28.8 56 56 A E T 3 S- 0 0 3 1,-0.3 3,-0.1 -2,-0.1 69,-0.1 -0.778 120.0 -8.9 -96.3 129.5 25.2 27.1 28.3 57 57 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 134,-0.1 -0.542 117.5 74.9-115.1 53.8 22.8 26.8 26.6 58 58 A T < - 0 0 1 -3,-1.1 2,-0.3 27,-0.1 28,-0.2 -0.028 53.4-147.5-105.0-159.2 23.7 23.4 24.9 59 59 A W > - 0 0 1 26,-0.1 3,-2.9 -3,-0.1 4,-0.3 -0.885 53.1 -58.7-157.8-174.3 23.8 19.7 25.7 60 60 A S G > S+ 0 0 1 1,-0.3 3,-1.6 -2,-0.3 4,-0.3 0.696 119.6 78.9 -50.5 -21.4 25.8 16.5 24.7 61 61 A Y G > S+ 0 0 0 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.756 81.2 69.0 -58.4 -24.3 24.8 17.2 21.1 62 62 A L G < S+ 0 0 0 -3,-2.9 3,-0.4 1,-0.2 -1,-0.3 0.825 97.9 49.0 -63.7 -32.5 27.6 19.8 21.2 63 63 A Y G X> S+ 0 0 0 -3,-1.6 4,-2.4 -4,-0.3 3,-1.7 0.420 75.9 112.5 -90.6 5.5 30.2 17.0 21.4 64 64 A R T <4 S+ 0 0 8 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.1 0.682 79.2 46.0 -50.9 -28.1 28.8 15.0 18.4 65 65 A K T 34 S+ 0 0 74 -3,-0.4 4,-0.4 227,-0.2 -1,-0.3 0.655 115.9 44.8 -90.7 -18.0 31.8 15.7 16.2 66 66 A M T <> S+ 0 0 0 -3,-1.7 4,-2.0 2,-0.1 -2,-0.2 0.777 98.8 70.4 -92.7 -34.0 34.4 14.9 18.9 67 67 A I H X S+ 0 0 2 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.899 98.0 48.3 -51.5 -50.6 32.8 11.8 20.2 68 68 A P H > S+ 0 0 63 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.922 110.1 52.2 -61.0 -43.2 33.5 9.6 17.1 69 69 A V H > S+ 0 0 7 -4,-0.4 4,-0.8 1,-0.2 -2,-0.2 0.897 112.8 45.2 -59.3 -41.6 37.2 10.7 17.0 70 70 A F H <>S+ 0 0 0 -4,-2.0 5,-1.4 2,-0.2 3,-0.5 0.895 112.4 49.7 -68.8 -43.2 37.7 9.8 20.7 71 71 A A H ><5S+ 0 0 27 -4,-2.5 3,-1.5 1,-0.2 -28,-0.3 0.868 106.0 57.9 -64.3 -35.8 35.9 6.4 20.4 72 72 A E H 3<5S+ 0 0 151 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.748 95.4 63.8 -66.2 -27.9 38.0 5.5 17.3 73 73 A S T 3<5S- 0 0 64 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.509 126.1 -99.3 -74.4 -6.4 41.2 6.0 19.3 74 74 A G T < 5S+ 0 0 46 -3,-1.5 -26,-0.3 1,-0.3 -27,-0.3 0.498 84.1 125.0 100.2 8.9 40.1 3.1 21.5 75 75 A A < - 0 0 3 -5,-1.4 -32,-0.3 -29,-0.1 -1,-0.3 -0.589 60.3-117.5-102.3 161.0 38.8 5.1 24.4 76 76 A R E - d 0 49B 41 -28,-2.9 -26,-2.7 -2,-0.2 2,-0.4 -0.637 26.6-149.7 -89.8 150.8 35.4 5.3 26.1 77 77 A V E -Cd 41 50B 1 -36,-2.6 -36,-2.2 -2,-0.2 2,-0.5 -0.985 12.4-173.1-131.5 124.0 33.4 8.5 25.9 78 78 A I E +Cd 40 51B 0 -28,-2.3 -26,-2.7 -2,-0.4 -38,-0.2 -0.972 7.2 173.8-115.9 118.5 30.9 9.8 28.6 79 79 A A E -C 39 0B 0 -40,-1.5 -40,-1.3 -2,-0.5 -19,-0.1 -0.814 13.3-168.8-128.9 91.8 28.9 12.9 27.6 80 80 A P E -C 38 0B 4 0, 0.0 -26,-0.6 0, 0.0 2,-0.5 -0.417 18.0-132.1 -81.3 152.5 26.3 13.8 30.3 81 81 A D - 0 0 0 -44,-2.9 -44,-0.4 -2,-0.1 3,-0.1 -0.921 26.4-124.9-105.0 123.4 23.4 16.3 30.0 82 82 A F > - 0 0 2 -2,-0.5 3,-2.1 1,-0.1 6,-0.3 -0.250 40.2 -87.0 -61.4 152.5 23.1 18.6 33.0 83 83 A F T 3 S+ 0 0 0 1,-0.3 7,-0.2 4,-0.1 -1,-0.1 -0.514 122.5 33.5 -62.2 127.1 19.7 18.7 34.7 84 84 A G T 3 S+ 0 0 0 5,-2.3 2,-0.3 1,-0.3 -1,-0.3 0.337 114.0 73.9 104.3 -0.9 17.7 21.2 32.8 85 85 A F S X S- 0 0 0 -3,-2.1 3,-1.6 4,-0.4 -1,-0.3 -0.922 89.3 -7.5-140.7 163.0 19.4 20.4 29.5 86 86 A G T 3 S- 0 0 0 -2,-0.3 -79,-0.1 1,-0.2 -27,-0.0 -0.276 120.2 -29.6 56.4-129.8 19.5 17.7 26.8 87 87 A K T 3 S+ 0 0 19 -81,-0.1 -1,-0.2 2,-0.0 -49,-0.1 0.305 110.6 105.6-102.4 3.5 17.5 14.6 27.6 88 88 A S S < S- 0 0 0 -3,-1.6 -81,-0.4 -6,-0.3 -52,-0.2 -0.390 85.1 -84.6 -77.4 164.3 18.0 14.9 31.4 89 89 A D - 0 0 7 -54,-2.8 -5,-2.3 -83,-0.1 -4,-0.4 -0.270 40.3-135.8 -67.8 158.1 15.1 16.0 33.5 90 90 A K E -A 5 0A 0 -85,-3.0 -85,-1.7 -7,-0.2 127,-0.1 -0.862 5.4-140.2-126.2 98.9 14.5 19.7 33.9 91 91 A P E -A 4 0A 0 0, 0.0 -87,-0.3 0, 0.0 127,-0.3 -0.272 13.5-143.3 -50.7 135.5 13.7 21.3 37.3 92 92 A V S S+ 0 0 33 -89,-2.5 2,-0.4 125,-0.1 -88,-0.1 0.674 76.5 74.0 -78.6 -19.6 11.1 24.0 36.8 93 93 A D > - 0 0 68 -90,-0.5 3,-0.7 1,-0.1 4,-0.4 -0.843 66.8-149.7-102.8 133.4 12.4 26.5 39.4 94 94 A E G > S+ 0 0 34 -2,-0.4 3,-1.3 1,-0.2 -1,-0.1 0.793 96.8 67.2 -65.6 -28.5 15.6 28.6 38.8 95 95 A E G 3 S+ 0 0 130 1,-0.3 -1,-0.2 -3,-0.0 -3,-0.0 0.840 90.6 63.2 -62.0 -33.7 16.2 28.5 42.6 96 96 A D G < S+ 0 0 46 -3,-0.7 2,-0.5 -93,-0.1 -1,-0.3 0.705 88.8 81.8 -66.7 -21.1 16.9 24.8 42.4 97 97 A Y < + 0 0 1 -3,-1.3 2,-0.3 -4,-0.4 3,-0.1 -0.781 57.4 147.5 -91.8 124.6 19.9 25.4 40.1 98 98 A T > - 0 0 51 -2,-0.5 4,-1.9 1,-0.1 5,-0.2 -0.898 61.0 -97.7-144.1 171.6 23.1 26.3 41.9 99 99 A F H > S+ 0 0 0 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.933 126.3 41.9 -59.1 -45.7 26.9 25.8 41.4 100 100 A E H > S+ 0 0 79 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.755 106.1 63.0 -74.9 -25.5 26.9 22.9 43.8 101 101 A F H > S+ 0 0 26 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.955 114.6 33.8 -63.0 -46.1 23.6 21.5 42.4 102 102 A H H X S+ 0 0 1 -4,-1.9 4,-1.2 2,-0.2 -2,-0.2 0.835 119.9 51.3 -77.0 -34.1 25.4 21.0 39.1 103 103 A R H X S+ 0 0 22 -4,-2.1 4,-1.7 -5,-0.2 3,-0.4 0.935 109.2 48.0 -70.0 -47.9 28.8 20.2 40.7 104 104 A N H X S+ 0 0 68 -4,-2.6 4,-2.5 1,-0.2 5,-0.2 0.852 107.4 59.0 -61.5 -31.8 27.6 17.5 43.1 105 105 A F H X S+ 0 0 0 -4,-1.0 4,-1.6 -5,-0.3 -1,-0.2 0.868 105.3 48.7 -63.5 -39.2 25.7 16.0 40.1 106 106 A L H X S+ 0 0 0 -4,-1.2 4,-1.9 -3,-0.4 -1,-0.2 0.860 111.3 49.5 -69.1 -36.6 29.0 15.5 38.3 107 107 A L H X S+ 0 0 40 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.884 110.6 49.8 -69.4 -39.7 30.6 14.0 41.3 108 108 A A H X S+ 0 0 13 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.840 110.2 51.4 -66.7 -34.8 27.7 11.5 41.8 109 109 A L H X S+ 0 0 1 -4,-1.6 4,-2.3 -5,-0.2 -2,-0.2 0.904 109.8 49.5 -69.0 -40.0 27.9 10.6 38.1 110 110 A I H <>S+ 0 0 4 -4,-1.9 5,-2.0 2,-0.2 4,-0.2 0.884 115.4 42.4 -67.0 -40.2 31.7 9.9 38.4 111 111 A E H <5S+ 0 0 103 -4,-2.1 3,-0.5 3,-0.2 -2,-0.2 0.920 114.1 51.1 -72.1 -45.5 31.3 7.7 41.5 112 112 A R H <5S+ 0 0 148 -4,-2.4 -2,-0.2 1,-0.3 -3,-0.2 0.916 119.0 35.8 -58.8 -47.7 28.2 5.9 40.2 113 113 A L T <5S- 0 0 21 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.462 104.4-135.7 -84.9 -2.7 29.9 5.0 36.9 114 114 A D T 5 - 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0 0 43 -4,-2.0 3,-1.3 1,-0.1 -1,-0.3 -0.760 63.8-178.1-141.7 90.3 41.5 36.9 39.1 159 159 A P T >> S+ 0 0 82 0, 0.0 4,-2.7 0, 0.0 3,-1.6 0.792 82.6 64.7 -59.3 -29.3 40.2 40.1 37.4 160 160 A A H 3> S+ 0 0 25 1,-0.3 4,-0.8 2,-0.2 -2,-0.0 0.818 96.5 57.8 -64.7 -29.2 40.4 38.4 34.0 161 161 A F H <4 S+ 0 0 0 -3,-1.3 -1,-0.3 -7,-0.2 106,-0.1 0.303 118.2 30.4 -85.9 11.2 37.7 36.0 35.1 162 162 A S H X> S+ 0 0 21 -3,-1.6 3,-1.6 -7,-0.1 4,-0.5 0.519 101.0 76.2-133.9 -32.8 35.2 38.8 35.9 163 163 A A H >X S+ 0 0 58 -4,-2.7 4,-1.6 1,-0.3 3,-1.2 0.894 88.4 60.9 -52.2 -46.7 36.1 41.6 33.4 164 164 A F H 3< S+ 0 0 13 -4,-0.8 8,-0.7 1,-0.2 9,-0.4 0.701 89.7 74.6 -56.4 -22.1 34.5 39.9 30.5 165 165 A V H <4 S+ 0 0 25 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.907 110.6 23.0 -58.1 -45.4 31.1 40.1 32.3 166 166 A T H << S+ 0 0 100 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.699 111.9 87.6 -96.7 -26.7 30.7 43.8 31.8 167 167 A Q S < S+ 0 0 152 -4,-1.6 -1,-0.2 1,-0.1 2,-0.1 -0.997 74.5 29.9-136.2 141.9 32.9 44.4 28.7 168 168 A P S > >S- 0 0 55 0, 0.0 3,-1.7 0, 0.0 5,-0.8 0.567 71.1-143.3 -77.8 165.0 32.5 44.2 25.7 169 169 A A T 3 >S+ 0 0 77 1,-0.3 5,-0.5 4,-0.1 -2,-0.1 0.835 103.4 48.0 -60.8 -34.5 28.8 45.2 25.4 170 170 A D T 3 5S+ 0 0 79 3,-0.2 -1,-0.3 4,-0.1 91,-0.1 0.239 107.1 67.0 -91.6 13.9 28.4 42.7 22.6 171 171 A G T <>5S- 0 0 0 -3,-1.7 4,-2.2 -7,-0.1 3,-0.2 0.480 121.4 -20.1 -97.8-116.5 30.2 39.9 24.5 172 172 A F H >5S+ 0 0 10 -8,-0.7 4,-3.3 89,-0.4 5,-0.3 0.843 134.3 62.1 -65.0 -34.4 28.8 38.3 27.6 173 173 A T H >X S+ 0 0 49 -4,-3.3 4,-2.7 1,-0.2 3,-0.6 0.901 111.5 56.3 -61.7 -44.2 23.2 36.9 28.8 177 177 A Y H 3X S+ 0 0 149 -4,-2.0 4,-1.7 -5,-0.3 -2,-0.2 0.927 105.3 51.2 -55.7 -47.4 20.7 39.5 27.5 178 178 A D H 3< S+ 0 0 22 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.751 116.4 42.2 -61.3 -28.0 19.6 37.1 24.7 179 179 A L H << S+ 0 0 1 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.859 119.2 36.2 -90.7 -39.6 19.0 34.3 27.2 180 180 A V H < S+ 0 0 37 -4,-2.7 -2,-0.2 1,-0.1 -3,-0.2 0.635 114.3 51.9 -92.9 -12.3 17.4 36.0 30.3 181 181 A T S < S+ 0 0 68 -4,-1.7 -3,-0.1 -5,-0.3 2,-0.1 0.903 78.4 91.1 -92.8 -45.8 15.1 38.6 28.6 182 182 A P - 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0 0 15 -3,-2.1 2,-0.1 -7,-0.2 -3,-0.0 -0.381 65.8-127.1 -70.6 145.9 25.6 26.0 12.2 199 199 A T > - 0 0 71 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.376 29.1-102.5 -83.7 170.8 23.1 24.6 9.7 200 200 A E H > S+ 0 0 123 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.939 123.5 49.0 -59.3 -44.2 19.4 25.0 10.1 201 201 A A H > S+ 0 0 47 1,-0.2 4,-1.3 2,-0.2 -185,-0.3 0.908 109.8 49.0 -62.3 -48.4 19.2 21.3 11.2 202 202 A E H > S+ 0 0 18 1,-0.2 4,-0.7 2,-0.2 3,-0.3 0.886 110.6 51.9 -60.4 -40.4 22.0 21.6 13.8 203 203 A A H >X S+ 0 0 0 -4,-2.2 3,-0.9 1,-0.2 4,-0.7 0.871 103.7 58.3 -64.0 -37.3 20.4 24.7 15.2 204 204 A S H >X S+ 0 0 63 -4,-1.8 4,-1.8 1,-0.2 3,-0.9 0.850 96.7 63.0 -60.6 -34.2 17.1 22.9 15.6 205 205 A A H 3< S+ 0 0 3 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.794 99.0 54.2 -61.7 -30.4 18.8 20.3 17.8 206 206 A Y H << S+ 0 0 0 -3,-0.9 -1,-0.3 -4,-0.7 -2,-0.2 0.699 111.0 45.0 -78.5 -18.7 19.6 23.0 20.4 207 207 A A H X< S+ 0 0 19 -3,-0.9 3,-2.2 -4,-0.7 -2,-0.2 0.739 93.8 84.4 -92.0 -26.3 15.9 24.0 20.6 208 208 A A T 3< S+ 0 0 9 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.1 0.792 81.3 58.3 -46.0 -44.9 14.8 20.4 20.7 209 209 A P T 3 S+ 0 0 0 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.699 102.9 61.8 -64.1 -14.5 15.2 19.9 24.5 210 210 A F < + 0 0 10 -3,-2.2 -23,-0.1 1,-0.2 3,-0.1 -0.776 49.6 172.5-122.7 90.9 12.8 22.8 25.1 211 211 A P S S- 0 0 51 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.922 78.4 -13.3 -56.5 -44.9 9.2 22.5 24.0 212 212 A D S > S- 0 0 80 -26,-0.0 3,-2.1 -28,-0.0 4,-0.2 -0.906 84.3 -78.3-149.0 177.5 8.3 25.8 25.8 213 213 A T G > S+ 0 0 67 1,-0.3 3,-1.8 -2,-0.3 -29,-0.0 0.695 115.9 69.5 -52.4 -30.8 9.6 28.3 28.4 214 214 A S G 3 S+ 0 0 51 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.635 96.2 56.2 -68.0 -10.9 8.7 26.1 31.4 215 215 A Y G < S+ 0 0 34 -3,-2.1 3,-0.3 1,-0.2 -1,-0.3 0.456 96.0 70.9 -95.4 -2.5 11.6 23.8 30.3 216 216 A Q <> + 0 0 6 -3,-1.8 4,-2.2 -4,-0.2 5,-0.2 0.114 52.7 109.7-107.0 23.4 14.1 26.6 30.4 217 217 A A H > S+ 0 0 0 -3,-0.3 4,-1.4 -126,-0.3 -1,-0.2 0.889 86.4 48.2 -63.9 -36.9 14.7 27.4 34.1 218 218 A G H > S+ 0 0 1 -3,-0.3 4,-1.6 -127,-0.3 -1,-0.2 0.863 109.6 51.7 -69.7 -37.3 18.2 25.9 33.9 219 219 A V H 4 S+ 0 0 0 -135,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.900 112.3 47.1 -66.2 -38.8 19.0 27.9 30.7 220 220 A R H X S+ 0 0 47 -4,-2.2 4,-0.6 1,-0.2 -1,-0.2 0.770 111.0 51.4 -75.9 -25.1 17.9 31.1 32.4 221 221 A K H X S+ 0 0 40 -4,-1.4 4,-1.4 -5,-0.2 -1,-0.2 0.821 95.1 68.3 -83.7 -30.7 19.8 30.5 35.6 222 222 A F H >X S+ 0 0 1 -4,-1.6 4,-0.9 1,-0.2 3,-0.6 0.915 101.1 44.5 -55.5 -53.7 23.3 29.7 34.2 223 223 A P H >> S+ 0 0 3 0, 0.0 4,-1.2 0, 0.0 3,-0.6 0.876 111.7 55.4 -60.1 -36.2 24.1 33.2 32.8 224 224 A K H 3X S+ 0 0 53 -4,-0.6 4,-2.0 1,-0.2 -2,-0.2 0.771 103.1 55.7 -65.9 -29.1 22.8 34.7 36.1 225 225 A M H << S+ 0 0 15 -4,-1.4 -1,-0.2 -3,-0.6 -3,-0.1 0.699 102.0 56.5 -76.2 -22.9 25.3 32.5 38.0 226 226 A V H << S+ 0 0 5 -4,-0.9 3,-0.2 -3,-0.6 -2,-0.2 0.856 114.2 38.8 -75.0 -36.4 28.2 33.9 36.0 227 227 A A H < S+ 0 0 44 -4,-1.2 2,-0.6 1,-0.3 -2,-0.2 0.831 123.5 40.3 -81.3 -37.6 27.3 37.5 37.1 228 228 A Q S < S- 0 0 128 -4,-2.0 2,-0.5 -5,-0.1 -1,-0.3 -0.878 75.8-172.0-118.4 96.2 26.3 36.6 40.7 229 229 A R - 0 0 34 -2,-0.6 -3,-0.1 -3,-0.2 -4,-0.1 -0.782 15.2-139.2 -91.8 122.0 28.7 34.1 42.1 230 230 A D > - 0 0 74 -2,-0.5 4,-2.4 -5,-0.1 5,-0.1 -0.259 28.0-102.2 -74.7 167.9 27.7 32.7 45.5 231 231 A Q H > S+ 0 0 121 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.880 121.5 53.2 -58.0 -41.6 30.3 32.1 48.3 232 232 A A H > S+ 0 0 30 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.921 110.8 47.3 -59.9 -44.9 30.4 28.3 47.7 233 233 A C H > S+ 0 0 3 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.924 113.5 48.8 -62.1 -46.4 31.2 28.9 44.0 234 234 A I H X S+ 0 0 26 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.960 115.4 42.5 -59.5 -52.9 33.8 31.5 44.8 235 235 A D H X S+ 0 0 70 -4,-2.9 4,-2.2 2,-0.2 5,-0.2 0.895 115.5 48.0 -62.8 -46.0 35.6 29.3 47.4 236 236 A I H X S+ 0 0 17 -4,-2.8 4,-1.7 -5,-0.2 -1,-0.2 0.935 114.1 48.2 -61.7 -42.9 35.4 26.1 45.4 237 237 A S H X S+ 0 0 0 -4,-2.6 4,-1.0 -85,-0.3 -2,-0.2 0.837 111.3 50.3 -65.7 -35.0 36.7 28.0 42.3 238 238 A T H X S+ 0 0 49 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.860 109.5 49.9 -72.2 -38.0 39.5 29.5 44.4 239 239 A E H X S+ 0 0 125 -4,-2.2 4,-1.2 1,-0.2 -2,-0.2 0.844 105.2 60.4 -68.0 -30.6 40.6 26.1 45.8 240 240 A A H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 5,-0.2 0.848 96.9 58.8 -64.9 -36.4 40.6 24.9 42.2 241 241 A I H X S+ 0 0 12 -4,-1.0 4,-2.1 1,-0.2 -1,-0.2 0.950 103.6 50.7 -58.5 -50.0 43.2 27.4 41.1 242 242 A S H X>S+ 0 0 57 -4,-1.1 4,-2.6 1,-0.2 5,-0.7 0.811 109.3 53.3 -58.2 -32.9 45.7 26.0 43.7 243 243 A F H X>S+ 0 0 13 -4,-1.2 5,-2.8 2,-0.2 4,-1.5 0.949 111.4 42.6 -67.1 -52.7 45.1 22.5 42.4 244 244 A W H <5S+ 0 0 1 -4,-2.2 32,-3.6 3,-0.2 -2,-0.2 0.788 121.1 44.6 -64.8 -26.5 45.8 23.3 38.8 245 245 A Q H <5S+ 0 0 98 -4,-2.1 -2,-0.2 30,-0.2 -1,-0.2 0.862 133.1 9.5 -87.9 -37.6 48.8 25.4 39.9 246 246 A N H <5S+ 0 0 97 -4,-2.6 -3,-0.2 -5,-0.2 -2,-0.2 0.704 131.4 37.8-117.4 -28.9 50.5 23.1 42.5 247 247 A D T < - h 0 284B 0 -2,-0.5 3,-1.9 6,-0.2 28,-0.2 -0.774 20.6-160.8 -83.7 97.8 38.2 29.9 19.7 258 258 A M T 3 S+ 0 0 60 26,-1.9 -1,-0.2 -2,-1.3 27,-0.2 0.666 83.5 57.3 -55.3 -25.6 39.7 33.2 18.7 259 259 A K T 3 S+ 0 0 137 28,-2.6 2,-0.6 25,-0.5 -1,-0.3 0.260 76.5 121.7 -91.5 10.9 36.4 34.7 17.6 260 260 A D < - 0 0 13 -3,-1.9 4,-0.5 28,-0.4 28,-0.1 -0.669 44.7-167.8 -79.0 118.2 34.9 34.2 21.0 261 261 A K S S+ 0 0 112 -2,-0.6 -89,-0.4 -91,-0.1 -1,-0.2 0.548 84.3 43.5 -80.5 -7.7 33.8 37.6 22.5 262 262 A L S S+ 0 0 6 -91,-0.2 -90,-0.1 -90,-0.1 -1,-0.1 0.882 128.2 10.0-100.1 -61.6 33.3 36.0 25.9 263 263 A L S S+ 0 0 1 -6,-0.1 -6,-0.2 -115,-0.1 -114,-0.2 -0.346 89.3 125.5-123.4 52.6 36.2 33.7 26.8 264 264 A G S >> S- 0 0 5 -4,-0.5 4,-2.9 -116,-0.1 3,-1.7 0.204 83.4 -40.9 -85.7-148.8 38.8 34.2 24.2 265 265 A P H 3> S+ 0 0 42 0, 0.0 4,-2.1 0, 0.0 -7,-0.1 0.766 130.6 66.7 -48.2 -38.0 42.6 35.1 24.8 266 266 A D H 34 S+ 0 0 139 1,-0.2 -103,-0.1 2,-0.2 -3,-0.1 0.850 118.9 23.0 -53.7 -38.3 41.7 37.6 27.6 267 267 A V H <> S+ 0 0 0 -3,-1.7 4,-1.2 2,-0.1 -1,-0.2 0.803 121.7 55.7 -97.7 -38.8 40.5 34.7 29.7 268 268 A M H X S+ 0 0 0 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.806 101.9 53.7 -71.0 -34.5 42.4 31.8 28.1 269 269 A Y H X S+ 0 0 85 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.905 110.2 46.6 -68.7 -41.0 46.0 33.0 28.5 270 270 A P H > S+ 0 0 42 0, 0.0 4,-1.0 0, 0.0 -1,-0.2 0.836 112.9 53.1 -67.2 -27.6 45.7 33.7 32.2 271 271 A M H >X S+ 0 0 0 -4,-1.2 4,-1.3 2,-0.2 3,-0.6 0.925 103.6 55.3 -70.3 -43.5 44.1 30.3 32.5 272 272 A K H 3< S+ 0 0 48 -4,-2.2 6,-0.4 1,-0.3 -1,-0.2 0.829 106.8 51.2 -57.5 -36.8 47.1 28.6 30.7 273 273 A A H 3< S+ 0 0 79 -4,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.781 107.2 53.5 -72.4 -30.0 49.4 30.1 33.2 274 274 A L H << S+ 0 0 17 -4,-1.0 2,-0.8 -3,-0.6 -2,-0.2 0.709 94.2 77.2 -78.1 -23.6 47.4 28.8 36.1 275 275 A I S >< S- 0 0 2 -4,-1.3 3,-2.3 -3,-0.1 -30,-0.2 -0.813 88.1-126.5 -94.2 106.7 47.4 25.2 34.9 276 276 A N T 3 S+ 0 0 72 -32,-3.6 -26,-0.1 -2,-0.8 -2,-0.1 -0.246 91.0 8.7 -53.0 127.0 50.8 23.6 35.6 277 277 A G T 3 S+ 0 0 62 1,-0.3 -25,-0.3 -4,-0.1 -1,-0.3 0.468 84.3 156.4 80.5 2.3 52.4 22.1 32.5 278 278 A C < - 0 0 12 -3,-2.3 -1,-0.3 -6,-0.4 -25,-0.1 -0.466 33.9-140.8 -65.4 123.6 49.8 23.6 30.1 279 279 A P - 0 0 34 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 -0.173 38.1 -63.0 -76.5 175.9 51.4 23.8 26.7 280 280 A E - 0 0 134 1,-0.1 -26,-0.2 -27,-0.0 2,-0.0 -0.402 67.6-109.3 -61.3 131.7 51.0 26.6 24.1 281 281 A P - 0 0 13 0, 0.0 2,-0.7 0, 0.0 -26,-0.2 -0.290 17.6-117.8 -68.8 147.3 47.4 26.8 23.1 282 282 A L E -h 255 0B 44 -28,-3.0 -26,-3.0 2,-0.0 2,-0.6 -0.773 31.7-145.9 -82.4 114.9 46.0 25.8 19.7 283 283 A E E -h 256 0B 101 -2,-0.7 2,-0.8 -28,-0.2 -26,-0.2 -0.797 9.2-161.6 -88.7 121.8 44.5 28.9 18.3 284 284 A I E -h 257 0B 7 -28,-3.1 -26,-1.9 -2,-0.6 -25,-0.5 -0.869 2.5-166.8-106.9 97.5 41.4 28.4 16.2 285 285 A A S S+ 0 0 66 -2,-0.8 -1,-0.2 1,-0.2 -28,-0.0 0.818 84.4 36.9 -50.3 -43.8 41.0 31.5 14.1 286 286 A D S S+ 0 0 105 -28,-0.1 -1,-0.2 -27,-0.0 -29,-0.1 0.667 93.1 106.2 -88.1 -19.6 37.4 30.8 12.8 287 287 A A - 0 0 0 -3,-0.4 -28,-2.6 -31,-0.2 -27,-0.3 -0.323 49.6-164.7 -66.3 143.3 36.1 29.2 16.0 288 288 A G - 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