==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAY-09 3A2L . COMPND 2 MOLECULE: HALOALKANE DEHALOGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BRADYRHIZOBIUM JAPONICUM; . AUTHOR Y.SATO,T.SENDA . 583 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21571.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 422 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 12.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 29 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 31 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 14.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 32.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.1 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 6 0 2 0 2 3 3 0 2 0 1 1 2 0 0 0 0 1 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 0 2 4 0 0 3 1 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 . 2 0 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 7 A I 0 0 115 0, 0.0 2,-0.2 0, 0.0 17,-0.1 0.000 360.0 360.0 360.0 119.4 13.3 16.9 28.1 2 8 A E - 0 0 145 15,-0.2 15,-0.6 1,-0.0 2,-0.4 -0.515 360.0-122.5 -73.2 142.3 16.4 18.4 29.8 3 9 A I E -A 16 0A 58 -2,-0.2 2,-0.3 13,-0.1 13,-0.2 -0.775 36.5-165.1 -75.7 132.0 18.2 16.3 32.4 4 10 A R E -A 15 0A 113 11,-3.3 11,-2.3 -2,-0.4 2,-0.4 -0.753 8.3-137.4-115.3 168.0 18.1 18.3 35.6 5 11 A R E -A 14 0A 128 -2,-0.3 9,-0.2 9,-0.2 58,-0.0 -0.988 11.0-166.1-133.4 137.0 20.2 17.9 38.8 6 12 A A E -A 13 0A 0 7,-2.8 7,-2.3 -2,-0.4 2,-0.3 -0.967 27.1-120.0-119.6 136.3 19.2 18.1 42.5 7 13 A P E +A 12 0A 88 0, 0.0 2,-0.4 0, 0.0 5,-0.3 -0.605 38.8 179.5 -72.5 129.9 21.6 18.4 45.5 8 14 A V E > -A 11 0A 3 3,-2.0 3,-2.6 -2,-0.3 74,-0.1 -0.956 58.6 -28.6-139.2 117.1 21.0 15.3 47.7 9 15 A L T 3 S- 0 0 97 -2,-0.4 3,-0.1 1,-0.3 69,-0.0 0.771 124.5 -47.9 51.3 34.0 22.8 14.5 50.9 10 16 A G T 3 S+ 0 0 91 1,-0.4 -1,-0.3 0, 0.0 2,-0.2 0.476 135.7 67.9 84.6 1.8 26.0 16.3 49.9 11 17 A S E < S-A 8 0A 30 -3,-2.6 -3,-2.0 53,-0.1 -1,-0.4 -0.356 82.3-109.9-121.5-152.6 25.9 14.6 46.5 12 18 A S E -A 7 0A 23 -5,-0.3 52,-2.9 -2,-0.2 2,-0.4 -0.997 11.5-152.3-147.6 150.9 23.5 15.0 43.5 13 19 A M E -A 6 0A 0 -7,-2.3 -7,-2.8 -2,-0.3 2,-0.2 -0.994 15.9-141.6-122.3 132.3 20.8 13.1 41.7 14 20 A A E +A 5 0A 0 -2,-0.4 42,-3.2 46,-0.3 2,-0.3 -0.547 27.7 173.8 -81.8 152.3 19.9 13.6 38.0 15 21 A Y E -AB 4 55A 11 -11,-2.3 -11,-3.3 40,-0.3 2,-0.4 -0.989 29.1-132.3-158.0 154.1 16.3 13.5 37.0 16 22 A R E -AB 3 54A 44 38,-2.1 38,-2.8 -2,-0.3 2,-0.4 -0.914 25.9-173.5-107.0 140.3 13.9 14.1 34.1 17 23 A E E + B 0 53A 25 -15,-0.6 2,-0.3 -2,-0.4 -15,-0.2 -0.998 12.0 154.0-138.5 137.8 10.8 16.2 34.6 18 24 A T E + B 0 52A 34 34,-1.8 34,-3.0 -2,-0.4 2,-0.1 -0.981 29.1 59.3-158.4 153.5 7.9 16.9 32.2 19 25 A G S S- 0 0 26 -2,-0.3 32,-0.2 32,-0.2 2,-0.1 -0.154 85.9 -54.3 109.9 157.1 4.3 17.8 32.4 20 26 A A > - 0 0 58 27,-0.7 3,-0.8 30,-0.1 -2,-0.1 -0.446 45.1-141.7 -65.1 141.2 2.2 20.6 33.8 21 27 A Q T 3 S+ 0 0 129 1,-0.2 -1,-0.1 -2,-0.1 30,-0.1 0.452 92.8 74.0 -94.7 0.1 2.9 21.1 37.5 22 28 A D T 3 S+ 0 0 153 2,-0.1 -1,-0.2 28,-0.1 3,-0.1 0.459 89.3 85.0 -80.1 0.3 -0.7 21.8 38.5 23 29 A A S < S- 0 0 26 -3,-0.8 27,-0.2 1,-0.2 26,-0.0 -0.440 96.4 -78.3-100.2 166.4 -1.3 18.0 38.0 24 30 A P - 0 0 24 0, 0.0 27,-2.5 0, 0.0 2,-0.3 -0.326 52.9-111.5 -64.0 152.4 -0.7 15.0 40.4 25 31 A V E -c 51 0A 22 65,-0.4 67,-2.7 25,-0.2 2,-0.4 -0.634 26.8-164.7 -86.3 142.7 2.9 13.9 40.6 26 32 A V E -cd 52 92A 0 25,-2.5 27,-2.8 -2,-0.3 2,-0.5 -0.996 5.7-156.8-125.1 122.5 4.1 10.6 39.2 27 33 A L E -cd 53 93A 1 65,-3.0 67,-2.7 -2,-0.4 2,-0.5 -0.901 5.4-156.0-100.0 125.3 7.5 9.3 40.3 28 34 A F E - d 0 94A 0 25,-2.6 2,-0.6 -2,-0.5 67,-0.2 -0.887 9.0-164.8-104.7 125.9 9.1 6.8 37.9 29 35 A L E - d 0 95A 0 65,-3.0 67,-1.6 -2,-0.5 70,-0.2 -0.939 2.5-167.1-122.5 110.8 11.6 4.4 39.6 30 36 A H - 0 0 0 -2,-0.6 2,-0.1 25,-0.5 6,-0.1 -0.287 6.2-158.1 -80.5 172.4 14.1 2.4 37.5 31 37 A G > + 0 0 0 67,-0.2 3,-1.9 4,-0.2 26,-0.1 -0.325 42.0 9.0-127.0-141.3 16.3 -0.5 38.8 32 38 A N T 3 S- 0 0 2 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.654 121.3 -11.4 -93.3 136.7 19.5 -2.3 37.8 33 39 A P T 3 S+ 0 0 1 0, 0.0 -1,-0.3 0, 0.0 28,-0.1 -0.414 115.8 85.1-105.1 55.7 21.5 -1.5 35.6 34 40 A T < - 0 0 2 -3,-1.9 27,-0.4 26,-0.1 2,-0.3 -0.036 50.9-158.4-105.2-158.2 19.2 1.2 34.1 35 41 A S > - 0 0 5 25,-0.1 3,-1.9 -3,-0.1 4,-0.2 -0.892 55.4 -62.4-163.3-173.3 18.4 4.9 34.7 36 42 A S G > S+ 0 0 0 1,-0.3 3,-1.8 -2,-0.3 4,-0.2 0.696 119.0 84.1 -58.0 -19.8 15.6 7.4 33.9 37 43 A H G > S+ 0 0 10 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.812 78.1 64.9 -45.5 -38.7 16.6 6.6 30.3 38 44 A I G < S+ 0 0 4 -3,-1.9 3,-0.3 1,-0.3 -1,-0.3 0.695 100.5 50.1 -65.9 -19.0 14.3 3.5 30.4 39 45 A W G X> S+ 0 0 0 -3,-1.8 4,-2.8 -4,-0.2 3,-1.9 0.387 77.3 109.2 -94.8 -2.4 11.3 5.8 30.8 40 46 A R T <4 S+ 0 0 40 -3,-1.7 -1,-0.2 1,-0.3 -2,-0.1 0.782 84.4 37.6 -52.3 -34.3 12.1 8.0 27.9 41 47 A N T 34 S+ 0 0 71 -3,-0.3 -1,-0.3 -4,-0.2 237,-0.1 0.462 117.4 52.2 -96.3 -3.5 9.3 6.7 25.6 42 48 A I T X> S+ 0 0 0 -3,-1.9 3,-1.5 2,-0.1 4,-0.9 0.799 95.7 66.8 -96.7 -42.7 6.8 6.4 28.4 43 49 A L H >X S+ 0 0 1 -4,-2.8 4,-2.9 1,-0.3 3,-1.0 0.860 95.5 55.4 -46.9 -46.5 7.1 9.9 29.9 44 50 A P H 34 S+ 0 0 65 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.706 107.8 51.3 -65.2 -18.5 5.6 11.8 26.8 45 51 A L H <4 S+ 0 0 27 -3,-1.5 -2,-0.2 2,-0.1 509,-0.1 0.651 117.5 37.2 -88.0 -20.5 2.5 9.5 27.1 46 52 A V H XX S+ 0 0 0 -3,-1.0 3,-2.1 -4,-0.9 4,-1.2 0.737 97.6 78.5-101.9 -30.5 2.0 10.3 30.8 47 53 A S T 3< S+ 0 0 23 -4,-2.9 -27,-0.7 1,-0.3 -2,-0.1 0.735 82.7 66.1 -54.2 -31.3 3.0 14.0 30.9 48 54 A P T 34 S+ 0 0 76 0, 0.0 -1,-0.3 0, 0.0 504,-0.2 0.742 117.3 26.3 -62.6 -21.9 -0.4 15.2 29.4 49 55 A V T <4 S+ 0 0 24 -3,-2.1 2,-0.3 1,-0.2 -2,-0.2 0.536 125.9 31.6-115.2 -10.4 -2.1 14.0 32.6 50 56 A A S < S- 0 0 0 -4,-1.2 2,-1.0 -27,-0.2 -25,-0.2 -0.983 74.9-108.2-150.3 156.4 0.6 14.2 35.3 51 57 A H E - c 0 25A 17 -27,-2.5 -25,-2.5 -2,-0.3 2,-0.4 -0.794 47.5-151.7 -86.6 103.0 3.7 16.0 36.5 52 58 A C E +Bc 18 26A 0 -34,-3.0 -34,-1.8 -2,-1.0 2,-0.4 -0.673 20.2 178.9 -88.3 129.5 6.3 13.3 35.7 53 59 A I E +Bc 17 27A 2 -27,-2.8 -25,-2.6 -2,-0.4 -36,-0.2 -0.991 2.2 178.5-129.8 124.2 9.5 13.0 37.7 54 60 A A E -B 16 0A 0 -38,-2.8 -38,-2.1 -2,-0.4 2,-0.1 -0.899 12.7-165.1-129.0 96.2 12.0 10.2 36.9 55 61 A P E -B 15 0A 0 0, 0.0 2,-0.6 0, 0.0 -25,-0.5 -0.487 20.9-126.4 -78.5 153.9 15.2 10.3 39.0 56 62 A D - 0 0 1 -42,-3.2 -42,-0.2 -2,-0.1 3,-0.1 -0.898 37.4-116.9 -88.8 124.8 18.5 8.5 38.4 57 63 A L > - 0 0 2 -2,-0.6 3,-2.5 1,-0.1 6,-0.3 -0.191 46.7 -77.0 -56.1 154.8 19.2 6.4 41.5 58 64 A I T 3 S+ 0 0 1 1,-0.3 -1,-0.1 17,-0.1 7,-0.1 -0.344 124.3 16.6 -55.9 133.9 22.5 7.5 43.3 59 65 A G T 3 S+ 0 0 0 5,-2.1 2,-0.3 1,-0.3 -1,-0.3 0.446 112.2 97.8 78.9 1.0 25.4 6.0 41.3 60 66 A F S X S- 0 0 0 -3,-2.5 3,-2.2 4,-0.2 -46,-0.3 -0.820 85.6 -18.1-115.6 159.9 23.2 5.4 38.3 61 67 A G T 3 S- 0 0 7 -27,-0.4 -26,-0.1 -2,-0.3 -3,-0.0 -0.203 127.9 -21.1 52.1-130.0 22.6 7.4 35.1 62 68 A Q T 3 S+ 0 0 95 -4,-0.0 -1,-0.3 3,-0.0 -47,-0.1 0.273 106.6 117.4 -97.9 12.3 23.8 11.0 35.5 63 69 A S S < S- 0 0 7 -3,-2.2 -50,-0.2 -6,-0.3 -6,-0.1 -0.224 74.6 -82.1 -72.4 164.7 23.6 11.0 39.3 64 70 A G - 0 0 14 -52,-2.9 -5,-2.1 1,-0.1 -4,-0.2 -0.155 31.0-137.1 -61.1 161.1 26.6 11.5 41.5 65 71 A K - 0 0 99 -7,-0.1 -1,-0.1 -6,-0.1 -7,-0.0 -0.527 27.3-178.5-123.2 66.7 28.9 8.7 42.4 66 72 A P - 0 0 28 0, 0.0 2,-1.9 0, 0.0 -55,-0.0 -0.193 40.8-105.5 -64.2 158.6 29.7 8.9 46.1 67 73 A D S S+ 0 0 135 2,-0.0 2,-0.2 3,-0.0 -2,-0.0 -0.555 75.5 127.1 -88.1 76.9 32.1 6.4 47.7 68 74 A I S S- 0 0 36 -2,-1.9 0, 0.0 1,-0.0 0, 0.0 -0.686 73.4-105.8-126.5 172.5 29.4 4.4 49.5 69 75 A A - 0 0 60 -2,-0.2 130,-0.0 130,-0.0 -2,-0.0 0.733 39.7-142.9 -73.2 -26.7 28.3 0.7 49.7 70 76 A Y + 0 0 7 1,-0.1 2,-0.1 129,-0.1 -1,-0.0 0.840 38.7 163.7 59.0 40.0 25.2 1.2 47.5 71 77 A R >> - 0 0 71 1,-0.1 4,-1.9 131,-0.0 3,-0.8 -0.354 57.0 -98.1 -73.0 166.8 23.1 -1.2 49.6 72 78 A F H 3> S+ 0 0 0 1,-0.3 4,-2.2 2,-0.2 5,-0.1 0.913 126.8 53.6 -52.9 -44.1 19.3 -1.2 49.2 73 79 A F H 3> S+ 0 0 59 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.788 103.1 56.2 -66.7 -27.8 19.1 1.0 52.4 74 80 A D H <> S+ 0 0 26 -3,-0.8 4,-2.2 2,-0.2 -1,-0.2 0.942 107.7 49.0 -65.8 -45.2 21.5 3.5 50.9 75 81 A H H X S+ 0 0 1 -4,-1.9 4,-3.0 1,-0.2 5,-0.3 0.900 107.5 55.5 -59.4 -40.6 19.2 3.9 47.9 76 82 A V H X S+ 0 0 10 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.934 108.2 47.8 -54.7 -47.8 16.3 4.3 50.3 77 83 A R H X S+ 0 0 111 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.909 114.8 45.0 -64.4 -42.8 18.0 7.2 52.0 78 84 A Y H X S+ 0 0 16 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.910 113.6 48.7 -70.1 -41.5 18.9 9.0 48.7 79 85 A L H X S+ 0 0 4 -4,-3.0 4,-2.6 -5,-0.2 -2,-0.2 0.939 111.8 50.0 -63.7 -43.3 15.5 8.5 47.2 80 86 A D H X S+ 0 0 43 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.921 112.4 48.0 -58.3 -43.9 13.8 9.9 50.4 81 87 A A H X S+ 0 0 22 -4,-2.2 4,-2.7 -5,-0.2 -1,-0.2 0.864 109.7 52.2 -67.5 -35.6 16.1 12.9 50.3 82 88 A F H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.947 109.0 49.9 -63.8 -47.2 15.4 13.5 46.7 83 89 A I H X>S+ 0 0 1 -4,-2.6 5,-1.8 1,-0.2 4,-0.6 0.919 113.6 46.6 -57.5 -46.7 11.6 13.4 47.3 84 90 A E H ><5S+ 0 0 156 -4,-2.3 3,-1.1 1,-0.2 -1,-0.2 0.927 110.9 51.4 -58.9 -49.3 12.1 15.9 50.2 85 91 A Q H 3<5S+ 0 0 74 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.851 110.1 50.0 -58.8 -36.3 14.4 18.2 48.1 86 92 A R H 3<5S- 0 0 75 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.586 109.2-125.9 -79.5 -11.8 11.8 18.2 45.3 87 93 A G T <<5 + 0 0 56 -3,-1.1 2,-0.5 -4,-0.6 -3,-0.2 0.706 49.7 162.7 74.4 21.3 9.0 19.2 47.7 88 94 A V < + 0 0 16 -5,-1.8 -1,-0.2 1,-0.1 3,-0.1 -0.641 16.5 176.7 -79.7 121.0 6.8 16.2 46.7 89 95 A T + 0 0 115 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.657 68.8 2.2-101.1 -19.5 4.1 15.5 49.3 90 96 A S S S+ 0 0 29 2,-0.0 -65,-0.4 24,-0.0 -1,-0.3 -0.963 70.1 167.0-161.8 153.1 2.2 12.7 47.5 91 97 A A E - e 0 114A 0 22,-2.5 24,-2.8 -2,-0.3 25,-0.6 -0.987 38.4-109.1-160.0 154.7 2.7 10.9 44.2 92 98 A Y E -de 26 116A 1 -67,-2.7 -65,-3.0 -2,-0.3 2,-0.4 -0.671 39.6-141.3 -74.3 149.6 1.8 8.0 42.0 93 99 A L E -de 27 117A 1 23,-2.3 25,-3.0 -2,-0.3 2,-0.4 -0.965 17.7-173.6-116.9 132.7 4.7 5.5 41.8 94 100 A V E +de 28 118A 0 -67,-2.7 -65,-3.0 -2,-0.4 2,-0.3 -0.998 24.3 168.0-126.0 122.2 5.6 3.7 38.6 95 101 A A E -de 29 119A 0 23,-2.5 25,-0.8 -2,-0.4 2,-0.3 -0.960 25.9-174.4-143.5 153.5 8.3 1.1 39.1 96 102 A Q E > - e 0 120A 0 -67,-1.6 3,-1.9 -2,-0.3 4,-0.2 -0.981 63.1 -21.5-143.4 149.0 10.2 -1.8 37.7 97 103 A D E >> S- e 0 122A 11 24,-1.3 3,-1.6 23,-0.9 4,-0.9 -0.198 135.2 -0.1 56.2-130.6 12.9 -4.2 39.2 98 104 A W H 3> S+ 0 0 3 1,-0.3 4,-2.1 2,-0.2 -1,-0.3 0.759 127.5 70.0 -62.8 -23.3 14.7 -2.6 42.2 99 105 A G H <> S+ 0 0 0 -3,-1.9 4,-2.4 1,-0.2 -1,-0.3 0.857 94.9 54.9 -59.1 -31.0 12.5 0.4 41.7 100 106 A T H <> S+ 0 0 0 -3,-1.6 4,-2.9 2,-0.2 5,-0.2 0.890 104.7 51.6 -71.8 -37.2 9.6 -1.8 42.9 101 107 A A H X S+ 0 0 0 -4,-0.9 4,-2.4 2,-0.2 5,-0.2 0.923 111.8 47.6 -65.4 -41.6 11.4 -2.6 46.2 102 108 A L H X S+ 0 0 3 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.936 114.0 47.8 -61.1 -43.6 12.0 1.1 46.8 103 109 A A H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.910 113.0 46.6 -63.6 -47.8 8.3 1.8 46.0 104 110 A F H X S+ 0 0 2 -4,-2.9 4,-2.0 2,-0.2 -1,-0.2 0.910 115.1 47.1 -62.0 -42.8 7.0 -1.0 48.3 105 111 A H H X S+ 0 0 27 -4,-2.4 4,-1.5 -5,-0.2 -2,-0.2 0.877 113.2 48.7 -69.7 -37.7 9.3 0.1 51.1 106 112 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 -5,-0.2 3,-0.3 0.955 111.5 49.5 -66.4 -47.8 8.3 3.8 50.6 107 113 A A H < S+ 0 0 8 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.859 109.7 52.7 -59.1 -37.3 4.6 2.9 50.6 108 114 A A H < S+ 0 0 32 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.864 115.6 38.5 -66.6 -37.6 5.1 0.9 53.8 109 115 A R H < S+ 0 0 102 -4,-1.5 -2,-0.2 -3,-0.3 -1,-0.2 0.785 131.2 27.7 -87.0 -27.9 6.8 3.7 55.7 110 116 A R >X + 0 0 105 -4,-2.8 3,-2.0 -5,-0.2 4,-0.6 -0.597 65.1 167.5-132.4 70.1 4.5 6.5 54.3 111 117 A P G >4 S+ 0 0 78 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 0.854 78.6 56.6 -60.4 -29.1 1.1 5.0 53.4 112 118 A D G 34 S+ 0 0 162 1,-0.2 -5,-0.1 -22,-0.0 -2,-0.0 0.586 96.0 65.6 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-1,-0.1 -0.369 28.2-112.9 -96.6 163.1 9.0 -6.7 40.9 123 129 A I + 0 0 1 -26,-0.6 -1,-0.1 -2,-0.1 119,-0.0 -0.773 37.8 164.4 -95.9 135.0 11.2 -7.9 43.8 124 130 A R - 0 0 54 -2,-0.4 94,-0.1 81,-0.1 -23,-0.0 -0.961 50.2 -80.4-139.1 159.3 9.7 -10.0 46.6 125 131 A P - 0 0 20 0, 0.0 81,-0.2 0, 0.0 79,-0.0 -0.385 44.8-155.7 -60.3 136.0 11.3 -12.2 49.2 126 132 A M B -h 206 0B 4 79,-2.6 81,-2.8 1,-0.1 82,-0.2 -0.921 9.6-163.2-121.3 101.9 12.3 -15.5 47.6 127 133 A P S S+ 0 0 73 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.807 75.9 11.6 -59.7 -31.5 12.5 -18.4 50.1 128 134 A T S > S- 0 0 68 79,-0.1 3,-2.1 78,-0.1 4,-0.2 -0.935 83.0-101.6-137.3 168.4 14.5 -20.5 47.6 129 135 A W G > S+ 0 0 44 -2,-0.3 3,-1.6 1,-0.3 -1,-0.0 0.745 115.9 71.3 -57.8 -23.9 16.3 -20.2 44.2 130 136 A Q G 3 S+ 0 0 109 1,-0.3 -1,-0.3 11,-0.0 5,-0.1 0.718 93.5 56.6 -64.1 -19.8 13.2 -21.8 42.6 131 137 A D G < S+ 0 0 50 -3,-2.1 2,-0.6 1,-0.1 -1,-0.3 0.427 90.4 84.0 -90.6 -2.2 11.4 -18.5 43.4 132 138 A F S < S- 0 0 3 -3,-1.6 109,-0.1 -4,-0.2 9,-0.1 -0.920 106.5 -31.5-105.8 113.9 14.0 -16.4 41.4 133 139 A H S S- 0 0 34 -2,-0.6 2,-0.2 108,-0.2 108,-0.1 -0.036 90.4 -66.3 62.8-175.9 13.2 -16.4 37.7 134 147 A Q > - 0 0 32 105,-0.1 3,-2.0 108,-0.1 7,-0.2 -0.534 40.8-100.4-110.6 171.1 11.5 -19.3 35.9 135 148 A D G > S+ 0 0 104 1,-0.3 3,-0.7 -2,-0.2 -1,-0.1 0.765 120.2 57.1 -63.2 -26.3 12.3 -22.9 35.1 136 149 A H G 3 S+ 0 0 119 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.475 103.1 60.6 -78.3 -1.7 13.2 -22.1 31.5 137 150 A A G X> + 0 0 21 -3,-2.0 4,-1.9 1,-0.1 3,-0.7 -0.139 54.2 132.8-123.4 37.9 15.8 -19.7 32.9 138 151 A E H <> S+ 0 0 110 -3,-0.7 4,-2.3 1,-0.2 -1,-0.1 0.812 73.8 62.0 -46.5 -36.3 18.1 -21.9 34.9 139 152 A A H 3> S+ 0 0 75 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.868 102.1 49.3 -68.2 -35.5 21.0 -20.1 33.2 140 153 A A H <> S+ 0 0 25 -3,-0.7 4,-2.4 2,-0.2 5,-0.3 0.908 108.8 53.2 -64.2 -44.8 19.8 -16.8 34.7 141 154 A R H X S+ 0 0 5 -4,-1.9 4,-2.0 -7,-0.2 -2,-0.2 0.937 109.8 48.5 -54.4 -45.0 19.7 -18.5 38.1 142 155 A A H X S+ 0 0 48 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.901 109.7 51.4 -65.7 -38.3 23.3 -19.7 37.6 143 156 A V H X S+ 0 0 45 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.923 111.0 47.2 -63.9 -47.2 24.6 -16.2 36.6 144 157 A F H X S+ 0 0 15 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.848 106.2 57.7 -68.1 -32.6 23.1 -14.5 39.6 145 158 A R H < S+ 0 0 110 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.923 110.0 46.4 -58.7 -40.6 24.5 -17.2 41.9 146 159 A K H >< S+ 0 0 86 -4,-1.8 3,-1.6 1,-0.2 7,-0.4 0.906 106.5 56.0 -66.5 -40.7 27.8 -16.1 40.5 147 160 A F H 3< S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.874 108.9 49.8 -56.8 -35.6 27.1 -12.4 40.9 148 161 A R T 3< S+ 0 0 50 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.455 93.0 95.4 -86.6 0.4 26.5 -13.2 44.6 149 162 A T S <> S- 0 0 52 -3,-1.6 4,-2.6 -4,-0.2 5,-0.4 -0.774 85.3-108.5 -93.3 127.8 29.8 -15.2 44.9 150 163 A P T 4 S+ 0 0 111 0, 0.0 2,-1.7 0, 0.0 -2,-0.1 -0.276 100.1 3.2 -52.2 137.9 32.9 -13.3 46.3 151 164 A G T > S+ 0 0 47 1,-0.2 4,-2.3 -4,-0.1 5,-0.2 -0.296 124.3 68.8 81.1 -52.8 35.5 -12.7 43.5 152 165 A E H > S+ 0 0 93 -2,-1.7 4,-2.2 2,-0.2 5,-0.2 0.928 98.6 48.2 -63.2 -45.7 33.3 -14.2 40.8 153 166 A G H X>S+ 0 0 0 -4,-2.6 4,-3.0 -7,-0.4 5,-0.7 0.893 110.5 52.4 -63.1 -40.7 30.8 -11.3 40.9 154 167 A E H >>S+ 0 0 59 -5,-0.4 5,-2.1 1,-0.2 4,-1.1 0.940 110.8 47.5 -58.3 -47.7 33.6 -8.7 40.8 155 168 A A H <>S+ 0 0 42 -4,-2.3 5,-2.2 3,-0.2 -2,-0.2 0.899 117.5 42.7 -61.3 -39.8 35.0 -10.4 37.7 156 169 A M H <5S+ 0 0 32 -4,-2.2 6,-2.9 3,-0.2 -2,-0.2 0.940 129.7 20.4 -74.6 -47.4 31.6 -10.6 36.0 157 170 A I H <5S+ 0 0 0 -4,-3.0 4,-0.5 4,-0.2 -3,-0.2 0.904 129.2 38.1 -94.7 -49.6 30.2 -7.2 36.8 158 171 A L T < + 0 0 12 -4,-0.5 4,-2.6 -6,-0.1 5,-0.3 0.855 42.5 162.0 55.7 36.1 30.5 -5.4 32.7 162 175 A A H >> + 0 0 10 -6,-2.9 5,-2.2 1,-0.2 4,-2.1 0.760 63.3 57.8 -60.7 -29.4 28.2 -8.5 32.3 163 176 A F H 4>S+ 0 0 5 3,-0.2 5,-2.5 2,-0.2 -1,-0.2 0.953 116.6 33.6 -70.9 -44.8 25.0 -6.8 33.8 164 177 A V H 45S+ 0 0 0 -3,-0.2 -2,-0.2 3,-0.2 -1,-0.2 0.905 127.6 38.8 -71.5 -44.1 25.0 -4.0 31.1 165 178 A E H <5S+ 0 0 56 -4,-2.6 -3,-0.2 3,-0.1 -2,-0.2 0.740 135.0 11.3 -85.3 -24.4 26.4 -6.1 28.3 166 179 A R T X5S+ 0 0 175 -4,-2.1 4,-1.9 -5,-0.3 -3,-0.2 0.736 125.2 45.3-120.0 -52.3 24.6 -9.4 28.8 167 180 A V H >44 S+ 0 0 54 0, 0.0 3,-1.4 0, 0.0 -1,-0.2 0.846 111.4 61.1 -60.2 -32.6 20.0 -7.1 26.4 170 183 A G H 3< S+ 0 0 54 -4,-1.9 -2,-0.2 1,-0.2 -3,-0.1 0.665 102.3 53.0 -65.1 -18.4 19.0 -10.6 27.5 171 184 A G T << S+ 0 0 6 -3,-1.6 97,-2.3 -4,-0.8 96,-0.6 0.177 97.0 76.9-103.4 14.5 15.9 -9.1 29.2 172 185 A I < - 0 0 10 -3,-1.4 97,-0.1 95,-0.2 93,-0.1 -0.993 65.5-152.9-125.1 132.8 14.6 -7.2 26.1 173 186 A V S S+ 0 0 79 -2,-0.4 -1,-0.1 91,-0.1 92,-0.1 0.940 80.4 52.0 -71.0 -48.3 12.8 -9.0 23.3 174 187 A R S S- 0 0 89 1,-0.1 2,-0.6 0, 0.0 -2,-0.1 -0.279 94.9-104.3 -81.1 170.0 13.8 -6.6 20.5 175 188 A K - 0 0 190 -2,-0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.883 36.2-127.1 -97.6 121.9 17.3 -5.4 19.7 176 189 A L - 0 0 15 -2,-0.6 2,-0.1 1,-0.1 -4,-0.0 -0.368 23.8-113.0 -62.6 143.0 18.0 -1.9 20.9 177 190 A G >> - 0 0 22 1,-0.1 4,-2.1 -2,-0.0 3,-0.8 -0.333 30.5-107.5 -64.8 158.0 19.3 0.6 18.4 178 191 A D H 3> S+ 0 0 133 1,-0.3 4,-2.4 2,-0.2 -1,-0.1 0.887 122.3 51.6 -54.2 -45.7 22.9 1.8 19.0 179 192 A E H 34 S+ 0 0 136 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.692 111.7 47.8 -67.8 -22.3 21.6 5.2 20.0 180 193 A E H <4 S+ 0 0 33 -3,-0.8 4,-0.2 2,-0.1 -2,-0.2 0.766 114.7 44.7 -84.2 -34.2 19.2 3.5 22.5 181 194 A M H >X S+ 0 0 15 -4,-2.1 3,-1.6 1,-0.1 4,-0.9 0.832 98.2 73.5 -78.0 -35.3 21.9 1.3 24.0 182 195 A A H >X S+ 0 0 43 -4,-2.4 4,-2.1 1,-0.3 3,-1.2 0.870 91.8 53.1 -50.5 -47.6 24.6 4.0 24.3 183 196 A P H 34 S+ 0 0 41 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.656 103.9 58.8 -67.7 -13.3 23.0 5.8 27.3 184 197 A Y H <4 S+ 0 0 3 -3,-1.6 -2,-0.2 -4,-0.2 -123,-0.1 0.746 111.8 41.0 -73.6 -27.8 22.9 2.5 29.2 185 198 A R H X< S+ 0 0 102 -3,-1.2 3,-2.1 -4,-0.9 -3,-0.1 0.838 98.3 72.9 -88.8 -37.1 26.7 2.2 28.8 186 199 A T T 3< S+ 0 0 102 -4,-2.1 -1,-0.1 1,-0.3 -2,-0.1 0.765 90.0 57.7 -59.7 -30.4 27.8 5.8 29.4 187 200 A P T 3 S+ 0 0 11 0, 0.0 -1,-0.3 0, 0.0 3,-0.2 0.673 107.8 51.1 -68.4 -12.5 27.2 5.8 33.3 188 201 A F < + 0 0 3 -3,-2.1 -2,-0.1 1,-0.1 6,-0.1 -0.418 57.9 140.0-127.6 56.9 29.6 2.8 33.7 189 202 A P + 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.714 68.4 39.7 -72.1 -22.0 32.9 3.5 31.9 190 203 A T S > S- 0 0 66 -3,-0.2 4,-1.0 1,-0.1 3,-0.1 -0.872 81.7-113.5-130.2 155.1 35.1 1.9 34.7 191 204 A P T >4 S+ 0 0 62 0, 0.0 3,-1.1 0, 0.0 4,-0.2 0.927 118.8 51.1 -50.5 -46.5 35.2 -1.0 37.1 192 205 A E G >4 S+ 0 0 119 1,-0.3 3,-1.6 2,-0.2 -33,-0.0 0.878 103.8 57.6 -61.5 -35.8 34.9 1.3 40.0 193 206 A S G 34 S+ 0 0 11 1,-0.3 -1,-0.3 -3,-0.1 4,-0.2 0.727 98.7 63.0 -65.3 -21.1 31.8 3.0 38.5 194 207 A R G XX + 0 0 28 -3,-1.1 4,-1.5 -4,-1.0 3,-1.1 0.460 69.3 105.4 -86.8 0.9 30.1 -0.4 38.3 195 208 A R H <> S+ 0 0 70 -3,-1.6 4,-2.1 1,-0.3 3,-0.4 0.867 79.3 49.7 -48.0 -46.4 30.1 -0.8 42.1 196 209 A P H 3> S+ 0 0 2 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.825 106.2 57.2 -66.2 -26.4 26.3 -0.1 42.4 197 210 A V H <4 S+ 0 0 0 -3,-1.1 -2,-0.2 1,-0.2 -3,-0.1 0.809 111.5 42.1 -74.3 -30.1 25.6 -2.6 39.7 198 211 A L H X S+ 0 0 11 -4,-1.5 4,-1.0 -3,-0.4 -1,-0.2 0.827 108.9 59.0 -80.3 -34.5 27.3 -5.4 41.7 199 212 A A H X S+ 0 0 16 -4,-2.1 4,-0.7 -5,-0.2 3,-0.3 0.908 98.1 61.5 -63.4 -41.2 25.8 -4.3 45.0 200 213 A F H >X S+ 0 0 0 -4,-1.7 3,-1.5 1,-0.2 4,-0.7 0.892 101.3 46.2 -59.6 -52.5 22.2 -4.8 43.8 201 214 A P H >4 S+ 0 0 1 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 0.855 110.0 58.2 -62.5 -26.5 22.2 -8.6 43.0 202 215 A R H 3< S+ 0 0 64 -4,-1.0 -2,-0.2 -3,-0.3 -3,-0.1 0.641 103.7 53.1 -71.1 -14.7 23.9 -9.1 46.3 203 216 A E H << S+ 0 0 13 -3,-1.5 -1,-0.2 -4,-0.7 -3,-0.1 0.563 77.2 122.7 -90.1 -13.7 20.9 -7.3 48.0 204 217 A L S << S- 0 0 5 -4,-0.7 2,-1.5 -3,-0.7 10,-0.1 -0.259 70.5-122.9 -56.8 128.7 18.3 -9.6 46.3 205 218 A P + 0 0 0 0, 0.0 -79,-2.6 0, 0.0 2,-0.4 -0.630 53.3 152.3 -79.6 89.2 16.3 -11.3 49.2 206 219 A I B > -hI 126 209B 1 3,-2.2 3,-1.6 -2,-1.5 -77,-0.1 -0.988 64.0 -10.9-125.4 129.7 16.9 -15.0 48.4 207 220 A A T 3 S- 0 0 52 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