==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 11-AUG-99 1CQW . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE; 1-CHLOROHEXANE . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP.; . AUTHOR J.NEWMAN,T.S.PEAT,R.RICHARD,L.KAN,P.E.SWANSON,J.A.AFFHOLTER, . 295 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 203 68.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 11.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 4.4 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 . 2 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 . 1 0.3 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 . 15 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 14.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 29.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.7 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 3 0 1 0 1 1 2 1 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 2 0 0 2 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 . 1 0 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 . 0 1 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 15 A I 0 0 98 0, 0.0 272,-0.0 0, 0.0 46,-0.0 0.000 360.0 360.0 360.0 125.4 11.7 82.5 49.9 2 16 A G - 0 0 35 1,-0.1 45,-0.1 45,-0.1 44,-0.0 -0.244 360.0-173.7 -61.4 141.4 10.3 80.9 46.7 3 17 A T + 0 0 50 43,-0.1 -1,-0.1 44,-0.0 2,-0.1 0.484 56.0 95.8-111.1 -9.0 12.6 79.4 44.1 4 18 A G - 0 0 39 1,-0.0 -2,-0.0 42,-0.0 178,-0.0 -0.313 62.9-145.6 -80.8 166.9 10.0 78.6 41.5 5 19 A F + 0 0 39 -2,-0.1 2,-1.8 42,-0.0 -1,-0.0 -0.674 20.2 177.7-133.0 74.1 9.0 80.7 38.5 6 20 A P + 0 0 107 0, 0.0 2,-0.5 0, 0.0 -2,-0.0 -0.231 39.7 116.9 -73.3 46.1 5.2 80.0 38.1 7 21 A F - 0 0 21 -2,-1.8 17,-0.1 17,-0.0 -2,-0.0 -0.971 64.8-125.1-125.0 127.9 4.7 82.4 35.2 8 22 A D - 0 0 128 -2,-0.5 15,-0.4 15,-0.1 2,-0.2 -0.379 36.4-109.0 -65.1 138.3 3.6 81.5 31.7 9 23 A P - 0 0 62 0, 0.0 2,-0.4 0, 0.0 13,-0.1 -0.469 34.1-171.9 -72.2 140.9 6.0 82.6 29.0 10 24 A H E -A 21 0A 64 11,-0.8 11,-2.2 -2,-0.2 2,-0.4 -0.987 3.6-166.2-131.1 139.5 4.9 85.5 26.7 11 25 A Y E -A 20 0A 89 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.968 9.1-176.2-131.2 148.2 6.9 86.6 23.7 12 26 A V E -A 19 0A 28 7,-1.7 7,-2.5 -2,-0.4 2,-0.6 -0.998 29.9-119.3-141.7 138.8 6.8 89.6 21.4 13 27 A E E +A 18 0A 119 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.708 37.7 175.5 -82.8 119.0 8.8 90.3 18.3 14 28 A V E > -A 17 0A 4 3,-3.9 3,-1.9 -2,-0.6 74,-0.1 -0.984 62.8 -22.6-130.5 121.7 10.9 93.5 18.7 15 29 A L T 3 S- 0 0 84 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.908 127.7 -47.5 45.6 52.1 13.4 94.9 16.2 16 30 A G T 3 S+ 0 0 60 1,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.569 124.8 93.9 69.7 10.5 13.9 91.5 14.6 17 31 A E E < S-A 14 0A 46 -3,-1.9 -3,-3.9 53,-0.1 2,-0.5 -0.945 73.1-121.0-133.3 153.6 14.3 89.7 17.9 18 32 A R E -A 13 0A 101 -2,-0.3 52,-3.2 -5,-0.2 2,-0.4 -0.809 25.6-162.7 -96.5 130.9 12.0 87.8 20.3 19 33 A M E -A 12 0A 1 -7,-2.5 -7,-1.7 -2,-0.5 2,-0.3 -0.942 8.8-141.6-115.0 135.9 11.7 89.1 23.8 20 34 A H E +A 11 0A 1 -2,-0.4 42,-2.8 42,-0.3 2,-0.3 -0.694 26.5 168.8 -93.6 146.0 10.3 87.1 26.7 21 35 A Y E -AB 10 61A 26 -11,-2.2 -11,-0.8 -2,-0.3 2,-0.3 -0.996 34.1-122.4-157.6 151.6 8.2 88.7 29.4 22 36 A V E + B 0 60A 0 38,-2.0 38,-2.0 -2,-0.3 2,-0.3 -0.737 28.1 178.8 -90.6 141.7 5.9 87.9 32.4 23 37 A D E + B 0 59A 13 -15,-0.4 2,-0.2 -2,-0.3 36,-0.2 -0.796 18.7 141.6-148.5 99.7 2.4 89.3 32.1 24 38 A V E + B 0 58A 36 34,-2.0 34,-2.9 -2,-0.3 -17,-0.0 -0.775 31.6 48.3-132.4 177.9 -0.0 88.5 34.9 25 39 A G S S- 0 0 31 32,-0.2 32,-0.2 -2,-0.2 28,-0.1 -0.339 100.8 -5.0 83.8-170.6 -2.8 90.2 37.0 26 40 A P - 0 0 49 0, 0.0 32,-0.1 0, 0.0 -2,-0.0 -0.117 61.2-132.1 -54.0 152.0 -5.7 92.1 35.5 27 41 A R S S+ 0 0 131 30,-0.1 2,-0.2 4,-0.0 -2,-0.0 0.648 87.3 36.9 -80.8 -16.7 -5.7 92.6 31.7 28 42 A D S S+ 0 0 126 2,-0.1 29,-0.4 3,-0.0 2,-0.0 -0.605 79.9 64.7-124.6-173.9 -6.5 96.3 32.1 29 43 A G S S- 0 0 55 -2,-0.2 27,-0.1 27,-0.1 0, 0.0 -0.167 98.4 -28.7 85.7 173.8 -5.7 99.2 34.3 30 44 A T S S- 0 0 21 1,-0.1 27,-0.4 67,-0.1 2,-0.2 -0.458 70.6-135.1 -65.5 122.1 -2.3 100.9 34.9 31 45 A P - 0 0 4 0, 0.0 67,-2.1 0, 0.0 2,-0.6 -0.529 3.3-137.4 -80.2 147.8 0.4 98.3 34.3 32 46 A V E -cd 58 98A 0 25,-2.7 27,-2.8 65,-0.2 2,-0.6 -0.938 19.4-155.1-105.5 117.5 3.3 97.9 36.7 33 47 A L E -cd 59 99A 1 65,-3.1 67,-2.5 -2,-0.6 2,-0.5 -0.863 4.0-159.9-101.5 114.7 6.5 97.4 34.7 34 48 A F E - d 0 100A 0 25,-2.8 2,-0.5 -2,-0.6 67,-0.2 -0.821 5.7-167.5 -96.3 124.7 9.4 95.6 36.4 35 49 A L E - d 0 101A 1 65,-2.6 67,-1.4 -2,-0.5 70,-0.2 -0.937 3.2-162.5-119.6 114.5 12.9 96.1 35.0 36 50 A H - 0 0 0 -2,-0.5 2,-0.1 25,-0.5 6,-0.1 -0.224 6.1-156.3 -82.1 175.9 15.8 93.9 36.1 37 51 A G > + 0 0 0 67,-0.2 3,-1.1 4,-0.2 -1,-0.1 -0.269 40.5 5.2-128.2-144.2 19.5 94.5 35.7 38 52 A N T 3 S- 0 0 4 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.756 121.2 -9.0 -97.7 133.6 22.8 92.7 35.5 39 53 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 160,-0.1 -0.567 117.0 82.4-108.3 48.0 23.2 89.7 35.5 40 54 A T < - 0 0 2 -3,-1.1 27,-0.3 1,-0.1 2,-0.3 0.053 49.9-158.6 -98.6-157.8 19.5 88.8 36.3 41 55 A S > - 0 0 12 25,-0.1 3,-2.0 21,-0.1 4,-0.3 -0.873 56.4 -59.0-163.5-169.3 16.1 88.5 34.5 42 56 A S G > S+ 0 0 2 1,-0.3 3,-1.7 -2,-0.3 4,-0.3 0.705 120.8 79.9 -61.2 -16.9 12.4 88.6 35.4 43 57 A Y G > S+ 0 0 7 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.849 80.5 67.2 -57.3 -32.9 13.3 85.7 37.7 44 58 A L G < S+ 0 0 2 -3,-2.0 3,-0.3 1,-0.3 -1,-0.3 0.755 101.8 45.7 -60.3 -25.1 14.5 88.4 40.1 45 59 A W G X> S+ 0 0 0 -3,-1.7 4,-2.6 -4,-0.3 3,-1.5 0.366 79.1 109.8-100.0 4.5 11.0 89.7 40.6 46 60 A R T <4 S+ 0 0 4 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.1 0.765 84.1 38.5 -51.6 -35.0 9.4 86.2 41.0 47 61 A N T 34 S+ 0 0 26 -3,-0.3 -1,-0.3 -4,-0.3 233,-0.1 0.462 117.0 50.7 -97.8 -3.1 8.6 86.7 44.7 48 62 A I T X> S+ 0 0 0 -3,-1.5 3,-1.7 2,-0.1 4,-0.7 0.818 98.5 63.0 -98.5 -43.2 7.6 90.4 44.5 49 63 A I H >X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.3 3,-1.5 0.860 92.6 63.9 -51.5 -43.0 5.1 90.1 41.6 50 64 A P H 34 S+ 0 0 67 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.762 99.4 55.7 -56.7 -23.4 2.6 87.9 43.5 51 65 A H H <4 S+ 0 0 62 -3,-1.7 -2,-0.2 1,-0.1 4,-0.1 0.750 117.7 33.5 -78.6 -24.3 2.1 90.8 46.0 52 66 A V H XX S+ 0 0 0 -3,-1.5 4,-2.6 -4,-0.7 3,-2.0 0.780 99.0 76.5-101.2 -34.8 1.1 93.1 43.2 53 67 A A T 3< S+ 0 0 20 -4,-3.0 -2,-0.1 1,-0.3 -1,-0.1 0.782 85.3 65.8 -50.2 -35.8 -0.7 90.8 40.7 54 68 A P T 34 S+ 0 0 107 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.792 120.2 20.2 -60.7 -24.9 -3.9 90.7 42.8 55 69 A S T <4 S+ 0 0 62 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.675 127.1 31.9-115.5 -26.0 -4.5 94.4 42.3 56 70 A H S < S- 0 0 35 -4,-2.6 -1,-0.2 -27,-0.1 2,-0.2 -0.971 79.2-101.7-138.6 153.7 -2.5 95.4 39.2 57 71 A R - 0 0 40 -27,-0.4 -25,-2.7 -29,-0.4 2,-0.5 -0.491 39.7-152.8 -68.0 135.6 -1.3 94.0 35.9 58 72 A C E -Bc 24 32A 0 -34,-2.9 -34,-2.0 -27,-0.2 2,-0.5 -0.969 14.0-176.0-119.2 126.1 2.4 93.1 36.1 59 73 A I E +Bc 23 33A 0 -27,-2.8 -25,-2.8 -2,-0.5 -36,-0.2 -0.983 5.4 173.5-122.4 124.6 4.8 93.1 33.2 60 74 A A E -B 22 0A 0 -38,-2.0 -38,-2.0 -2,-0.5 -18,-0.1 -0.826 11.3-167.7-135.2 95.0 8.4 91.9 33.6 61 75 A P E -B 21 0A 1 0, 0.0 2,-0.6 0, 0.0 -25,-0.5 -0.419 22.3-126.3 -80.2 156.1 10.5 91.7 30.4 62 76 A D - 0 0 2 -42,-2.8 -42,-0.3 -21,-0.1 3,-0.1 -0.914 38.2-114.8 -98.1 124.8 13.8 90.0 30.1 63 77 A L > - 0 0 4 -2,-0.6 3,-2.2 1,-0.1 6,-0.3 -0.176 44.3 -79.5 -57.0 153.9 16.2 92.5 28.6 64 78 A I T 3 S+ 0 0 1 1,-0.3 7,-0.2 17,-0.1 -1,-0.1 -0.269 121.3 20.7 -56.4 138.7 17.6 91.7 25.1 65 79 A G T 3 S+ 0 0 1 5,-2.6 2,-0.3 1,-0.2 -1,-0.3 0.480 115.9 85.3 79.7 3.8 20.4 89.2 25.4 66 80 A M S X S- 0 0 0 -3,-2.2 3,-2.2 4,-0.3 -1,-0.2 -0.844 83.2 -5.4-133.8 168.1 19.2 88.0 28.8 67 81 A G T 3 S- 0 0 5 -27,-0.3 -26,-0.1 -2,-0.3 -3,-0.0 -0.234 124.7 -26.7 52.9-129.6 16.8 85.6 30.4 68 82 A K T 3 S+ 0 0 87 -48,-0.1 -1,-0.3 2,-0.0 -47,-0.1 0.278 110.5 109.6 -99.9 7.7 14.6 83.9 27.9 69 83 A S S < S- 0 0 2 -3,-2.2 -50,-0.2 -6,-0.3 -6,-0.1 -0.390 81.9 -84.6 -78.7 162.4 14.9 86.7 25.3 70 84 A D - 0 0 52 -52,-3.2 -5,-2.6 -2,-0.1 -4,-0.3 -0.217 33.0-140.5 -63.5 160.1 16.8 86.2 22.1 71 85 A K - 0 0 60 -7,-0.2 -1,-0.1 -6,-0.2 -7,-0.0 -0.640 23.8-176.1-127.7 74.7 20.5 86.9 22.2 72 86 A P - 0 0 19 0, 0.0 2,-1.8 0, 0.0 -55,-0.0 -0.131 43.0 -92.9 -63.7 163.4 21.6 88.6 19.0 73 87 A D S S+ 0 0 160 2,-0.0 2,-0.2 3,-0.0 122,-0.0 -0.576 74.0 140.8 -82.8 80.2 25.3 89.4 18.2 74 88 A L - 0 0 38 -2,-1.8 123,-0.1 1,-0.1 0, 0.0 -0.692 64.1-125.9-115.6 169.2 25.4 92.9 19.6 75 89 A D - 0 0 99 -2,-0.2 126,-0.1 123,-0.0 -1,-0.1 0.596 44.2-138.9 -86.8 -13.0 28.0 94.8 21.6 76 90 A Y + 0 0 9 1,-0.1 2,-0.1 125,-0.1 -2,-0.0 0.875 35.3 171.2 56.9 44.8 25.2 95.4 24.1 77 91 A F >> - 0 0 72 1,-0.1 4,-1.4 124,-0.0 3,-1.2 -0.354 53.2 -97.9 -73.6 165.7 25.9 99.0 25.0 78 92 A F H 3> S+ 0 0 3 1,-0.3 4,-2.2 2,-0.2 3,-0.2 0.887 125.1 61.8 -52.0 -40.2 23.4 100.8 27.1 79 93 A D H 3> S+ 0 0 99 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.831 98.2 55.0 -57.0 -36.3 22.0 102.2 23.9 80 94 A D H <> S+ 0 0 22 -3,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.930 109.6 47.1 -63.5 -44.1 21.1 98.8 22.5 81 95 A H H X S+ 0 0 2 -4,-1.4 4,-2.5 1,-0.2 5,-0.3 0.867 109.8 54.2 -64.4 -36.3 19.1 98.1 25.7 82 96 A V H X S+ 0 0 9 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.938 109.0 48.0 -63.2 -46.5 17.4 101.5 25.3 83 97 A R H X S+ 0 0 102 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.921 113.9 45.7 -61.1 -46.7 16.3 100.7 21.8 84 98 A Y H X S+ 0 0 13 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.896 114.1 46.8 -67.1 -39.6 14.9 97.3 22.6 85 99 A L H X S+ 0 0 4 -4,-2.5 4,-2.7 2,-0.2 5,-0.2 0.911 110.6 53.3 -68.8 -40.6 13.0 98.4 25.7 86 100 A D H X S+ 0 0 41 -4,-2.5 4,-1.8 -5,-0.3 -2,-0.2 0.947 113.6 43.1 -55.9 -48.7 11.6 101.4 23.9 87 101 A A H X S+ 0 0 26 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.852 111.0 55.7 -66.5 -35.6 10.3 99.1 21.2 88 102 A F H X S+ 0 0 0 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.954 107.8 48.3 -60.1 -51.6 9.1 96.5 23.7 89 103 A I H <>S+ 0 0 2 -4,-2.7 5,-2.0 1,-0.2 -2,-0.2 0.888 114.6 45.0 -57.6 -42.4 6.9 99.1 25.5 90 104 A E H ><5S+ 0 0 103 -4,-1.8 3,-1.4 -5,-0.2 -1,-0.2 0.861 106.7 60.1 -71.7 -34.3 5.4 100.3 22.3 91 105 A A H 3<5S+ 0 0 54 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.868 107.1 45.9 -60.5 -37.7 4.9 96.7 21.0 92 106 A L T 3<5S- 0 0 34 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.424 111.8-125.2 -85.3 1.9 2.6 96.0 24.0 93 107 A G T < 5 + 0 0 42 -3,-1.4 -3,-0.2 1,-0.2 2,-0.2 0.829 42.6 178.3 59.2 35.8 0.9 99.3 23.4 94 108 A L < + 0 0 7 -5,-2.0 -1,-0.2 1,-0.1 3,-0.1 -0.483 12.1 178.2 -72.5 137.8 1.5 100.6 27.0 95 109 A E + 0 0 123 1,-0.5 2,-0.3 -2,-0.2 -1,-0.1 0.713 65.0 5.1-100.4 -92.2 0.2 104.1 27.7 96 110 A E S S+ 0 0 76 24,-0.1 -1,-0.5 25,-0.0 2,-0.3 -0.686 76.4 178.2 -94.6 151.2 0.8 105.2 31.3 97 111 A V E - e 0 120A 0 22,-2.8 24,-2.8 -2,-0.3 25,-0.7 -0.955 31.2-129.6-148.4 165.6 2.8 102.9 33.6 98 112 A V E -de 32 122A 3 -67,-2.1 -65,-3.1 -2,-0.3 2,-0.4 -0.980 32.1-141.9-116.4 129.8 4.3 102.5 37.1 99 113 A L E -de 33 123A 2 23,-2.5 25,-3.7 -2,-0.5 2,-0.5 -0.786 19.5-175.1-100.0 138.0 7.9 101.6 37.1 100 114 A V E +de 34 124A 0 -67,-2.5 -65,-2.6 -2,-0.4 2,-0.3 -0.964 30.1 174.9-126.9 106.9 9.6 99.2 39.5 101 115 A I E +de 35 125A 0 23,-2.8 25,-1.1 -2,-0.5 2,-0.3 -0.866 22.5 179.9-128.7 157.2 13.3 99.3 38.7 102 116 A H E >> - e 0 126A 0 -67,-1.4 3,-2.3 -2,-0.3 4,-0.5 -0.996 56.2 -31.7-150.6 143.6 16.7 98.1 39.8 103 117 A D H >> S- e 0 128A 12 24,-1.6 3,-1.6 23,-0.8 4,-1.4 -0.106 131.8 -2.4 47.1-130.4 20.3 98.4 38.6 104 118 A W H 3> S+ 0 0 3 1,-0.3 4,-2.2 2,-0.2 -1,-0.3 0.763 132.6 64.5 -63.9 -18.9 20.5 98.8 34.9 105 119 A G H <> S+ 0 0 0 -3,-2.3 4,-2.4 1,-0.2 -1,-0.3 0.808 101.4 51.0 -69.9 -27.5 16.8 98.4 34.8 106 120 A S H < + 0 0 32 -4,-1.4 3,-1.7 -3,-0.2 4,-0.3 -0.377 69.2 154.3-138.3 56.7 8.1 110.3 28.5 117 131 A P G > S+ 0 0 61 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.817 70.8 59.9 -56.1 -36.3 7.3 112.1 31.8 118 132 A E G 3 S+ 0 0 138 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.0 0.634 104.1 53.5 -70.4 -10.8 3.5 112.3 31.1 119 133 A R G < S+ 0 0 44 -3,-1.7 -22,-2.8 -6,-0.2 2,-0.7 0.448 87.4 88.9-103.2 -1.3 3.4 108.5 31.0 120 134 A V E < +e 97 0A 15 -3,-1.2 -22,-0.2 -4,-0.3 3,-0.1 -0.875 43.9 175.1-104.3 112.7 5.1 107.7 34.3 121 135 A K E - 0 0 59 -24,-2.8 2,-0.3 -2,-0.7 -23,-0.2 0.673 68.7 -18.5 -86.6 -22.1 2.6 107.5 37.2 122 136 A G E -e 98 0A 0 -25,-0.7 -23,-2.5 109,-0.1 2,-0.4 -0.940 55.6-136.3-177.4 158.1 5.1 106.5 39.8 123 137 A I E -ef 99 233A 0 109,-2.3 111,-2.5 -2,-0.3 2,-0.5 -0.962 9.6-172.1-135.4 118.3 8.6 105.0 40.3 124 138 A A E +ef 100 234A 0 -25,-3.7 -23,-2.8 -2,-0.4 2,-0.3 -0.929 25.7 171.4-103.7 127.0 9.5 102.3 42.8 125 139 A C E +ef 101 235A 3 109,-3.1 111,-2.6 -2,-0.5 2,-0.3 -0.917 20.0 179.2-138.4 164.7 13.3 101.9 42.8 126 140 A M E S-ef 102 236A 0 -25,-1.1 -23,-0.8 -2,-0.3 111,-0.1 -0.942 70.4 -1.6-163.9 139.6 16.1 100.2 44.7 127 141 A E E S+ 0 0 1 109,-0.6 -24,-1.6 -2,-0.3 -21,-0.2 0.896 88.3 178.9 39.3 60.2 19.9 100.0 44.3 128 142 A F E -e 103 0A 0 -26,-0.2 2,-0.4 -22,-0.1 -1,-0.1 -0.469 33.3 -92.9 -94.6 161.9 19.7 102.2 41.2 129 143 A I + 0 0 2 -26,-0.8 -1,-0.1 -2,-0.2 115,-0.0 -0.587 52.7 154.4 -76.8 125.5 22.4 103.6 38.9 130 144 A R - 0 0 18 -2,-0.4 2,-0.3 77,-0.1 90,-0.1 -0.912 54.6 -76.6-141.4 163.0 23.6 107.1 39.8 131 145 A P - 0 0 24 0, 0.0 77,-0.2 0, 0.0 75,-0.0 -0.508 39.7-150.9 -67.9 126.4 26.9 108.8 39.0 132 146 A I B -h 208 0B 6 75,-2.8 77,-3.0 -2,-0.3 78,-0.4 -0.888 5.9-159.6 -99.0 109.0 29.6 107.5 41.4 133 147 A P + 0 0 70 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.861 66.5 1.3 -55.7 -44.3 32.1 110.4 41.8 134 148 A T > - 0 0 54 75,-0.1 3,-1.1 74,-0.1 4,-0.2 -0.938 69.3-110.4-144.1 164.2 35.1 108.4 42.9 135 149 A W G > S+ 0 0 58 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.760 112.6 73.0 -66.9 -22.2 36.2 104.9 43.6 136 150 A D G 3 S+ 0 0 127 1,-0.3 -1,-0.3 -4,-0.0 4,-0.2 0.856 94.2 53.1 -57.8 -35.4 36.2 105.9 47.3 137 151 A E G < S+ 0 0 82 -3,-1.1 -1,-0.3 2,-0.1 -2,-0.2 0.474 89.2 91.0 -81.7 -3.4 32.4 105.8 47.1 138 152 A W S < S- 0 0 5 -3,-1.7 5,-0.2 -4,-0.2 105,-0.1 -0.827 97.7 -94.2 -93.4 129.9 32.3 102.3 45.7 139 153 A P >> - 0 0 28 0, 0.0 3,-1.7 0, 0.0 4,-0.8 -0.135 29.3-131.3 -46.8 126.7 32.1 99.7 48.5 140 154 A E H >> S+ 0 0 134 1,-0.3 3,-0.8 2,-0.2 4,-0.6 0.836 102.0 60.8 -48.2 -44.2 35.5 98.4 49.5 141 155 A F H 34 S+ 0 0 95 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.747 119.0 28.4 -62.0 -22.4 34.5 94.7 49.4 142 156 A A H <> S+ 0 0 9 -3,-1.7 4,-1.9 2,-0.1 -1,-0.2 0.343 95.6 97.5-118.9 5.3 33.6 95.0 45.7 143 157 A R H S+ 0 0 64 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.939 110.0 41.5 -63.1 -47.5 36.6 93.5 41.4 146 160 A F H X S+ 0 0 19 -4,-1.9 4,-1.2 2,-0.2 -1,-0.2 0.813 112.4 54.8 -71.4 -26.8 34.7 96.1 39.5 147 161 A Q H < S+ 0 0 62 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.893 110.0 48.5 -69.4 -36.6 38.0 97.9 38.7 148 162 A A H >< S+ 0 0 21 -4,-2.3 3,-1.8 1,-0.2 7,-0.3 0.880 105.2 56.8 -68.1 -39.7 39.2 94.6 37.3 149 163 A F H 3< S+ 0 0 2 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.824 110.0 46.7 -59.7 -31.4 35.9 94.2 35.3 150 164 A R T 3< S+ 0 0 54 -4,-1.2 2,-0.5 -5,-0.1 -1,-0.3 0.209 92.8 101.7 -96.2 13.0 36.8 97.6 33.7 151 165 A T S <> S- 0 0 69 -3,-1.8 4,-2.7 1,-0.1 5,-0.3 -0.871 85.9 -97.3-102.8 129.3 40.4 96.6 33.1 152 166 A A T 4 S- 0 0 79 -2,-0.5 2,-2.8 1,-0.2 -2,-0.1 -0.080 97.8 -12.5 -45.0 132.8 41.4 95.6 29.5 153 167 A D T > S+ 0 0 120 1,-0.2 4,-2.2 -4,-0.1 -1,-0.2 -0.255 126.3 73.9 70.2 -53.5 41.5 91.9 28.9 154 168 A V H > S+ 0 0 61 -2,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.924 93.5 53.5 -54.8 -47.6 41.3 91.1 32.7 155 169 A G H X S+ 0 0 0 -4,-2.7 4,-2.5 -7,-0.3 5,-0.3 0.870 110.1 45.0 -57.3 -42.7 37.6 92.0 32.8 156 170 A R H >>S+ 0 0 88 -5,-0.3 4,-1.9 2,-0.2 5,-1.8 0.863 109.7 55.8 -71.7 -36.1 36.6 89.7 29.9 157 171 A E H <>S+ 0 0 92 -4,-2.2 5,-1.8 3,-0.2 -2,-0.2 0.928 114.5 41.0 -60.7 -43.6 38.6 86.8 31.3 158 172 A L H <5S+ 0 0 44 -4,-2.2 6,-2.8 -5,-0.2 -2,-0.2 0.967 125.8 30.4 -68.6 -55.8 36.7 87.1 34.6 159 173 A I H <5S+ 0 0 0 -4,-2.5 6,-0.3 4,-0.3 7,-0.2 0.905 131.7 27.8 -75.2 -44.8 33.2 87.8 33.3 160 174 A I T <5S+ 0 0 13 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 0.953 130.0 32.5 -85.0 -55.5 33.1 85.9 30.0 161 175 A D T > + 0 0 10 -6,-0.2 4,-2.7 -4,-0.2 3,-0.6 0.851 43.4 163.7 53.7 40.9 31.5 83.7 34.4 164 178 A A H 3>> + 0 0 24 -6,-2.8 5,-1.9 1,-0.2 4,-1.5 0.688 63.6 60.2 -63.0 -23.5 32.5 85.8 37.5 165 179 A F H 34>S+ 0 0 8 -6,-0.3 5,-2.4 3,-0.2 -1,-0.2 0.900 115.1 34.2 -74.3 -36.9 29.4 88.0 37.5 166 180 A I H <45S+ 0 0 0 -3,-0.6 -2,-0.2 -7,-0.2 -1,-0.1 0.928 127.2 37.9 -79.1 -49.3 27.1 85.0 37.8 167 181 A E H <5S+ 0 0 89 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.739 134.3 15.9 -76.6 -25.2 29.3 82.8 40.0 168 182 A G T X5S+ 0 0 25 -4,-1.5 4,-2.2 -5,-0.3 -3,-0.2 0.793 123.4 40.7-112.4 -67.5 30.8 85.6 42.1 169 183 A V H >44 S+ 0 0 37 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.860 113.9 57.9 -64.1 -35.0 25.8 85.4 45.3 172 186 A K H 3< S+ 0 0 150 -4,-2.2 -2,-0.2 1,-0.3 -3,-0.1 0.522 103.8 55.6 -73.8 -4.1 28.2 87.7 47.1 173 187 A C T << S+ 0 0 9 -3,-1.3 97,-1.9 -4,-0.7 96,-1.5 0.045 90.8 76.4-119.3 27.5 25.6 90.5 46.9 174 188 A V S < S- 0 0 7 -3,-1.2 4,-0.2 94,-0.2 93,-0.1 -0.991 71.2-147.3-130.0 128.7 22.7 88.8 48.5 175 189 A V S S+ 0 0 76 -2,-0.4 -1,-0.1 91,-0.1 92,-0.1 0.958 84.0 58.3 -66.0 -50.0 23.0 88.6 52.3 176 190 A R S S- 0 0 51 90,-0.1 2,-0.4 1,-0.1 -2,-0.1 -0.430 105.0 -93.8 -77.7 154.2 21.2 85.3 52.7 177 191 A P - 0 0 113 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.569 34.4-132.9 -72.8 123.3 22.7 82.3 50.8 178 192 A L - 0 0 25 -2,-0.4 2,-0.1 -7,-0.2 -4,-0.0 -0.505 27.6-122.1 -71.0 144.6 21.2 81.7 47.3 179 193 A T > - 0 0 61 -2,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.370 20.7-105.0 -85.0 168.0 20.3 78.0 46.8 180 194 A E H > S+ 0 0 129 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.891 120.4 50.6 -58.6 -43.0 21.6 75.8 44.1 181 195 A V H > S+ 0 0 63 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.870 110.2 49.3 -66.3 -36.6 18.3 75.9 42.2 182 196 A E H > S+ 0 0 1 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.930 112.2 48.3 -68.1 -43.6 18.1 79.7 42.3 183 197 A M H X S+ 0 0 10 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.901 109.3 53.0 -63.3 -39.2 21.7 79.9 41.0 184 198 A D H X S+ 0 0 80 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.848 105.6 54.4 -65.7 -31.0 20.9 77.4 38.3 185 199 A H H < S+ 0 0 62 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.919 112.3 44.0 -65.7 -41.2 18.0 79.6 37.2 186 200 A Y H < S+ 0 0 3 -4,-1.9 -2,-0.2 1,-0.2 4,-0.2 0.797 113.9 50.6 -72.8 -28.1 20.4 82.5 36.9 187 201 A R H >< S+ 0 0 46 -4,-2.1 3,-2.0 1,-0.2 -2,-0.2 0.821 89.1 84.0 -77.6 -32.2 23.0 80.4 35.2 188 202 A E G >< S+ 0 0 115 -4,-2.0 3,-1.0 1,-0.3 -1,-0.2 0.792 86.1 50.9 -42.2 -48.6 20.6 79.0 32.5 189 203 A P G 3 S+ 0 0 19 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.715 113.0 47.0 -67.9 -17.7 20.8 82.0 30.0 190 204 A F G < + 0 0 2 -3,-2.0 -2,-0.2 -4,-0.2 6,-0.1 0.010 63.5 119.4-117.8 32.0 24.6 82.0 29.9 191 205 A L S < S+ 0 0 126 -3,-1.0 -1,-0.2 1,-0.1 -3,-0.1 0.785 72.2 68.1 -72.3 -7.9 25.6 78.4 29.5 192 206 A K S > S- 0 0 135 -3,-0.2 3,-1.8 1,-0.2 4,-0.2 -0.857 82.8-146.4-109.4 115.3 27.3 79.5 26.2 193 207 A P G > S+ 0 0 64 0, 0.0 3,-2.1 0, 0.0 -1,-0.2 0.810 94.0 62.9 -52.8 -38.2 30.2 81.8 27.2 194 208 A V G > S+ 0 0 99 1,-0.3 3,-1.1 2,-0.1 -33,-0.0 0.824 94.1 63.7 -59.9 -29.4 29.8 84.0 24.1 195 209 A D G < S+ 0 0 33 -3,-1.8 -1,-0.3 1,-0.3 4,-0.2 0.478 81.9 81.2 -74.6 0.4 26.4 85.0 25.4 196 210 A R G X> + 0 0 27 -3,-2.1 4,-0.9 -4,-0.2 3,-0.7 0.400 58.5 106.6 -86.0 5.1 28.0 86.6 28.4 197 211 A E H X> S+ 0 0 31 -3,-1.1 4,-2.3 1,-0.3 3,-1.2 0.897 76.4 50.6 -50.8 -49.8 28.8 89.8 26.5 198 212 A P H 3> S+ 0 0 1 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.850 103.2 60.7 -60.8 -30.1 26.1 91.9 28.1 199 213 A L H <4 S+ 0 0 0 -3,-0.7 -2,-0.2 1,-0.2 -3,-0.1 0.759 111.8 39.7 -67.2 -24.4 27.3 90.9 31.5 200 214 A W H X S+ 0 0 1 -4,-2.2 3,-2.0 1,-0.2 4,-0.9 0.929 103.3 44.7 -51.1 -57.3 27.2 96.6 31.8 203 217 A P H 34 S+ 0 0 1 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 0.804 111.2 56.1 -61.3 -24.7 30.0 97.1 34.4 204 218 A N H 3< S+ 0 0 30 -4,-1.0 -2,-0.2 -3,-0.4 -3,-0.1 0.539 105.5 53.0 -81.4 -6.0 32.0 98.9 31.8 205 219 A E H << S+ 0 0 6 -3,-2.0 -1,-0.2 -4,-0.5 -3,-0.1 0.583 78.3 116.8-101.4 -15.5 29.1 101.3 31.3 206 220 A I S < S- 0 0 8 -4,-0.9 2,-1.2 -3,-0.3 5,-0.1 -0.308 74.8-118.2 -57.3 128.3 28.6 102.2 35.0 207 221 A P + 0 0 1 0, 0.0 -75,-2.8 0, 0.0 2,-0.4 -0.565 52.4 157.8 -72.9 98.0 29.3 106.0 35.4 208 222 A I B > -hI 132 211B 2 3,-2.4 3,-1.6 -2,-1.2 -73,-0.1 -0.987 65.8 -13.9-128.1 126.5 32.3 105.9 37.8 209 223 A A T 3 S- 0 0 46 -77,-3.0 -1,-0.1 -2,-0.4 -75,-0.1 0.839 129.3 -52.7 54.3 35.9 34.8 108.8 38.2 210 224 A G T 3 S+ 0 0 45 -78,-0.4 -1,-0.3 1,-0.2 6,-0.1 0.520 100.1 152.2 82.1 6.2 33.5 110.4 35.0 211 225 A E B < +I 208 0B 130 -3,-1.6 -3,-2.4 1,-0.2 -1,-0.2 -0.982 53.8 27.5-132.3 140.7 33.8 107.4 32.7 212 226 A P S >> S- 0 0 28 0, 0.0 4,-2.4 0, 0.0 3,-0.6 0.463 79.3-155.9 -77.1 137.2 32.4 106.4 30.3 213 227 A A H 3> S+ 0 0 72 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.822 87.3 54.6 -48.4 -43.6 31.6 110.1 29.5 214 228 A N H 3> S+ 0 0 102 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.902 112.3 42.5 -62.9 -41.4 28.5 109.3 27.4 215 229 A I H <> S+ 0 0 2 -3,-0.6 4,-3.0 2,-0.2 5,-0.3 0.888 110.8 56.7 -72.3 -38.2 26.8 107.3 30.1 216 230 A V H X S+ 0 0 26 -4,-2.4 4,-2.8 1,-0.2 5,-0.2 0.937 108.7 47.5 -56.9 -45.9 27.8 109.8 32.8 217 231 A A H X S+ 0 0 62 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.909 112.7 48.2 -62.4 -42.7 26.0 112.5 30.8 218 232 A L H X S+ 0 0 37 -4,-1.8 4,-1.9 2,-0.2 -2,-0.2 0.914 114.5 45.4 -65.4 -42.6 22.9 110.4 30.3 219 233 A V H X S+ 0 0 0 -4,-3.0 4,-2.0 2,-0.2 5,-0.2 0.905 111.1 51.6 -68.8 -41.9 22.7 109.5 34.0 220 234 A E H X S+ 0 0 104 -4,-2.8 4,-2.2 -5,-0.3 -1,-0.2 0.909 108.8 55.9 -59.9 -38.4 23.3 113.0 35.2 221 235 A A H X S+ 0 0 36 -4,-2.0 4,-1.7 -5,-0.2 -2,-0.2 0.913 109.3 41.7 -62.0 -46.3 20.5 114.0 32.8 222 236 A Y H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.802 112.8 54.3 -76.1 -22.7 17.9 111.7 34.3 223 237 A M H X S+ 0 0 13 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.883 106.7 52.2 -72.8 -36.7 19.0 112.4 37.9 224 238 A N H X S+ 0 0 96 -4,-2.2 4,-0.8 -5,-0.2 -2,-0.2 0.912 113.1 45.2 -62.3 -41.0 18.5 116.1 37.1 225 239 A W H >X S+ 0 0 41 -4,-1.7 4,-1.0 2,-0.2 3,-0.9 0.935 111.5 52.1 -66.0 -47.8 15.0 115.3 35.9 226 240 A L H >< S+ 0 0 1 -4,-2.7 3,-0.6 1,-0.3 -2,-0.2 0.894 106.4 53.2 -57.1 -44.0 14.3 113.0 38.9 227 241 A H H 3< S+ 0 0 65 -4,-2.6 -1,-0.3 1,-0.2 -2,-0.2 0.731 116.3 39.6 -65.4 -22.2 15.3 115.7 41.4 228 242 A Q H << S+ 0 0 141 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.462 94.6 103.2-105.6 -4.6 12.9 118.2 39.7 229 243 A S << - 0 0 9 -4,-1.0 -4,-0.0 -3,-0.6 -3,-0.0 -0.634 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