==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 30-NOV-09 3KW3 . COMPND 2 MOLECULE: ALANINE RACEMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BARTONELLA HENSELAE; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 703 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27248.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 492 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 10.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 74 10.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 7 1.0 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 . 56 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 165 23.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.0 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 4 2 4 0 2 2 4 0 0 0 4 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 10 0 5 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 PARALLEL BRIDGES PER LADDER . 6 1 0 6 3 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 ANTIPARALLEL BRIDGES PER LADDER . 1 0 4 0 4 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 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 13 A F 0 0 126 0, 0.0 2,-0.2 0, 0.0 433,-0.0 0.000 360.0 360.0 360.0 152.5 44.4 47.1 5.8 2 14 A P - 0 0 48 0, 0.0 2,-0.2 0, 0.0 406,-0.2 -0.443 360.0-131.3 -86.1 138.8 43.5 48.8 9.0 3 15 A A - 0 0 30 -2,-0.2 3,-0.1 1,-0.1 337,-0.1 -0.524 14.5-164.0 -61.9 141.5 45.0 48.5 12.4 4 16 A T S S+ 0 0 10 1,-0.2 237,-3.3 -2,-0.2 2,-0.3 0.409 74.0 39.6-110.0 -2.9 42.2 48.1 15.0 5 17 A A E S-A 240 0A 4 235,-0.3 336,-2.5 334,-0.2 2,-0.4 -0.965 70.2-170.0-148.0 130.0 44.3 48.9 18.1 6 18 A I E -Ab 239 341A 24 233,-3.6 233,-2.6 -2,-0.3 2,-0.6 -0.966 15.0-164.2-132.1 134.4 47.0 51.6 18.4 7 19 A A E -Ab 238 342A 0 334,-2.7 336,-2.9 -2,-0.4 2,-0.7 -0.955 11.0-161.2-115.0 119.3 49.6 52.6 20.9 8 20 A T E -Ab 237 343A 19 229,-3.4 229,-2.0 -2,-0.6 2,-0.6 -0.888 7.4-163.5-101.0 113.9 51.1 56.1 20.4 9 21 A I E -Ab 236 344A 0 334,-3.3 336,-2.5 -2,-0.7 2,-1.4 -0.871 10.2-148.9-104.5 117.7 54.4 56.4 22.2 10 22 A D > + 0 0 48 225,-3.4 4,-1.6 -2,-0.6 3,-0.3 -0.687 20.1 175.1 -92.4 90.0 55.6 59.9 22.8 11 23 A V H > S+ 0 0 18 334,-1.7 4,-2.3 -2,-1.4 -1,-0.2 0.872 79.7 57.5 -64.8 -32.3 59.3 59.5 22.7 12 24 A R H > S+ 0 0 180 333,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.865 104.3 50.5 -67.0 -35.2 59.7 63.3 23.0 13 25 A A H > S+ 0 0 7 -3,-0.3 4,-2.3 2,-0.2 220,-0.3 0.871 108.3 52.8 -67.3 -36.8 57.8 63.3 26.2 14 26 A I H X S+ 0 0 0 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.925 110.2 48.6 -64.3 -41.0 60.0 60.5 27.6 15 27 A V H X S+ 0 0 22 -4,-2.3 4,-3.1 2,-0.2 -2,-0.2 0.930 109.0 52.0 -64.0 -45.8 63.0 62.7 26.7 16 28 A A H X S+ 0 0 26 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.876 109.9 50.8 -55.5 -42.2 61.4 65.7 28.4 17 29 A N H X S+ 0 0 0 -4,-2.3 4,-2.0 202,-0.3 -2,-0.2 0.901 109.7 49.4 -60.6 -44.7 60.9 63.5 31.5 18 30 A Y H X S+ 0 0 13 -4,-2.5 4,-2.8 201,-0.2 3,-0.2 0.970 111.7 48.5 -58.3 -51.0 64.6 62.5 31.3 19 31 A R H X S+ 0 0 117 -4,-3.1 4,-2.4 1,-0.2 5,-0.2 0.917 109.3 53.8 -53.5 -45.2 65.6 66.2 31.0 20 32 A T H X S+ 0 0 40 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.868 113.2 42.5 -56.3 -40.3 63.3 67.1 34.0 21 33 A L H X S+ 0 0 0 -4,-2.0 4,-2.0 -3,-0.2 -1,-0.2 0.887 112.0 52.8 -76.9 -39.1 65.0 64.5 36.1 22 34 A A H X S+ 0 0 25 -4,-2.8 4,-1.2 1,-0.2 -2,-0.2 0.912 113.5 44.1 -61.1 -44.9 68.6 65.3 35.0 23 35 A Q H < S+ 0 0 140 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.841 108.5 58.3 -72.1 -35.6 68.1 68.9 35.8 24 36 A H H < S+ 0 0 89 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.914 119.3 30.1 -58.1 -42.9 66.4 68.0 39.2 25 37 A V H >< S+ 0 0 2 -4,-2.0 3,-2.4 3,-0.1 -2,-0.2 0.500 95.4 171.8 -99.1 -4.3 69.5 66.1 40.2 26 38 A A T 3< + 0 0 67 -4,-1.2 3,-0.1 1,-0.3 -3,-0.1 -0.156 63.8 25.7 -50.2 137.2 72.3 68.1 38.4 27 39 A P T 3 S+ 0 0 137 0, 0.0 -1,-0.3 0, 0.0 2,-0.2 -0.943 107.0 88.0 -88.2 10.5 75.3 67.9 38.7 28 40 A T S < S- 0 0 31 -3,-2.4 184,-0.2 -6,-0.1 -3,-0.1 -0.551 90.5-109.0 -68.4 133.3 74.7 64.3 39.8 29 41 A E E -f 212 0B 70 182,-0.8 184,-2.0 -2,-0.2 2,-0.5 -0.413 28.3-149.3 -63.9 138.7 74.6 62.0 36.7 30 42 A C E -f 213 0B 3 182,-0.2 26,-0.4 -2,-0.1 27,-0.3 -0.968 13.9-168.0-113.7 119.8 71.1 60.7 35.8 31 43 A S - 0 0 0 182,-2.4 2,-0.4 -2,-0.5 27,-0.2 -0.240 18.7-119.3 -88.9-175.0 71.0 57.3 34.1 32 44 A A E -k 58 0C 0 25,-2.6 27,-2.2 182,-0.1 2,-0.7 -0.990 9.4-147.9-129.2 129.5 68.0 55.6 32.4 33 45 A V E +k 59 0C 0 182,-2.6 27,-0.2 -2,-0.4 186,-0.1 -0.857 28.1 163.0 -92.4 114.0 66.5 52.3 33.5 34 46 A V > + 0 0 1 25,-2.7 4,-2.4 -2,-0.7 3,-0.3 -0.001 17.7 145.4-123.7 24.8 65.3 50.7 30.3 35 47 A X H > + 0 0 19 24,-0.4 4,-2.7 2,-0.2 5,-0.2 -0.141 59.2 32.7 -59.4 160.0 64.9 47.0 31.4 36 48 A A H > S- 0 0 8 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.886 143.8 -51.8 54.3 46.8 62.0 44.9 29.9 37 49 A N H 4>S- 0 0 76 -3,-0.3 5,-2.6 2,-0.2 -1,-0.2 0.897 110.8 -47.0 60.7 49.1 62.2 46.7 26.6 38 50 A A H ><5S- 0 0 0 -4,-2.4 3,-1.8 3,-0.2 -2,-0.2 0.945 112.4 -50.8 52.1 53.3 61.9 50.1 28.3 39 51 A Y H 3<5S- 0 0 0 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.858 109.7 -50.6 60.3 38.9 59.0 48.9 30.4 40 52 A G T 3<5S+ 0 0 11 -4,-2.5 -1,-0.3 -5,-0.2 -2,-0.2 0.321 121.9 101.6 87.8 -7.6 57.2 47.6 27.4 41 53 A L T < 5S- 0 0 0 -3,-1.8 -3,-0.2 -4,-0.1 -2,-0.1 0.532 96.5 -83.3 -95.9 -9.4 57.5 50.8 25.3 42 54 A G >>< - 0 0 0 -5,-2.6 4,-2.3 -6,-0.2 3,-0.9 0.795 32.0-160.8 108.4 85.4 60.4 50.0 22.9 43 55 A A H 3> S+ 0 0 10 1,-0.2 4,-2.7 2,-0.2 -5,-0.1 0.813 89.8 66.7 -58.2 -32.1 64.0 50.4 24.1 44 56 A H H 34 S+ 0 0 95 1,-0.2 -1,-0.2 2,-0.2 -2,-0.1 0.819 113.7 30.1 -65.5 -30.8 65.2 50.5 20.4 45 57 A K H <> S+ 0 0 103 -3,-0.9 4,-1.0 2,-0.1 -1,-0.2 0.819 123.7 48.6 -89.2 -39.9 63.4 53.8 19.9 46 58 A I H X S+ 0 0 0 -4,-2.3 4,-2.3 1,-0.2 5,-0.2 0.912 104.9 53.0 -73.6 -44.7 63.7 55.1 23.4 47 59 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.883 107.6 50.0 -66.8 -40.4 67.4 54.6 24.3 48 60 A P H > S+ 0 0 40 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.891 111.4 50.5 -63.2 -32.8 68.8 56.4 21.2 49 61 A A H X S+ 0 0 28 -4,-1.0 4,-1.4 1,-0.2 -2,-0.2 0.903 109.4 50.1 -74.3 -36.6 66.6 59.4 21.9 50 62 A L H <>S+ 0 0 0 -4,-2.3 5,-2.6 2,-0.2 -1,-0.2 0.853 107.5 54.7 -62.6 -37.7 67.7 59.5 25.6 51 63 A Y H ><5S+ 0 0 29 -4,-2.0 3,-1.7 1,-0.2 -2,-0.2 0.921 106.1 51.8 -62.3 -42.9 71.4 59.4 24.4 52 64 A Q H 3<5S+ 0 0 152 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.860 105.2 56.0 -61.6 -32.9 70.7 62.4 22.2 53 65 A A T 3<5S- 0 0 11 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.480 132.2 -92.3 -79.4 -0.5 69.3 64.2 25.3 54 66 A G T < 5S+ 0 0 37 -3,-1.7 -3,-0.2 1,-0.3 2,-0.2 0.332 75.4 145.8 111.3 -3.8 72.6 63.5 27.1 55 67 A C < + 0 0 0 -5,-2.6 -1,-0.3 1,-0.1 -24,-0.1 -0.467 13.3 167.0 -72.2 134.5 72.0 60.2 28.9 56 68 A R + 0 0 81 -26,-0.4 22,-2.9 -2,-0.2 2,-0.5 0.499 55.0 68.0-126.1 -10.5 75.1 58.0 29.2 57 69 A T E - l 0 78C 4 -27,-0.3 -25,-2.6 20,-0.2 2,-0.4 -0.972 57.2-179.7-119.2 129.2 74.3 55.3 31.7 58 70 A F E -kl 32 79C 0 20,-3.0 22,-2.8 -2,-0.5 2,-0.4 -0.989 11.2-158.5-130.5 128.9 71.6 52.6 30.9 59 71 A F E +kl 33 80C 0 -27,-2.2 -25,-2.7 -2,-0.4 -24,-0.4 -0.938 16.3 169.3-106.9 129.6 70.4 49.7 33.1 60 72 A V E - l 0 81C 2 20,-2.3 22,-3.1 -2,-0.4 23,-0.2 -0.819 32.5-131.9-125.5 174.2 68.7 46.6 31.7 61 73 A A S S+ 0 0 0 -2,-0.3 22,-1.9 20,-0.2 2,-0.2 0.929 78.8 35.8 -91.3 -48.2 67.8 43.3 33.3 62 74 A Q S > S- 0 0 26 20,-0.1 4,-1.8 21,-0.1 3,-0.4 -0.669 76.8-112.9-117.4 157.6 69.1 40.6 30.9 63 75 A I H > S+ 0 0 25 1,-0.2 4,-2.7 -2,-0.2 3,-0.3 0.916 115.7 53.3 -52.0 -51.3 72.1 40.0 28.5 64 76 A E H > S+ 0 0 143 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.853 108.1 51.2 -56.0 -35.9 69.8 40.1 25.4 65 77 A E H > S+ 0 0 27 -3,-0.4 4,-1.9 2,-0.2 -1,-0.2 0.847 109.5 50.8 -69.6 -33.6 68.5 43.5 26.4 66 78 A A H X S+ 0 0 0 -4,-1.8 4,-2.3 -3,-0.3 -2,-0.2 0.905 109.7 49.8 -68.0 -42.5 72.1 44.7 26.9 67 79 A L H X S+ 0 0 46 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.890 107.5 54.2 -64.1 -40.0 73.0 43.4 23.4 68 80 A Q H X S+ 0 0 55 -4,-2.1 4,-0.7 1,-0.2 3,-0.3 0.942 110.5 47.1 -56.2 -47.9 69.9 45.2 21.9 69 81 A L H >X S+ 0 0 1 -4,-1.9 3,-1.2 1,-0.2 4,-1.0 0.899 108.1 54.7 -61.7 -42.8 71.1 48.4 23.5 70 82 A K H 3< S+ 0 0 53 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.842 106.0 54.3 -58.0 -32.3 74.7 47.9 22.2 71 83 A A H 3< S+ 0 0 86 -4,-1.7 -1,-0.3 -3,-0.3 -2,-0.2 0.624 116.3 35.8 -80.4 -14.6 73.3 47.6 18.7 72 84 A V H << S+ 0 0 59 -3,-1.2 -1,-0.2 -4,-0.7 -2,-0.2 0.383 108.6 70.3-119.7 3.2 71.5 50.9 18.8 73 85 A L S < S- 0 0 13 -4,-1.0 4,-0.1 -3,-0.3 -26,-0.0 -0.882 76.6-113.3-120.6 152.2 73.8 53.1 20.9 74 86 A P - 0 0 56 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.012 40.7 -97.2 -67.5-173.2 77.3 54.7 20.3 75 87 A E S S+ 0 0 175 1,-0.2 2,-2.0 3,-0.0 -2,-0.0 0.793 104.2 77.7 -85.2 -33.3 80.4 53.6 22.3 76 88 A N S S+ 0 0 95 2,-0.1 2,-0.3 0, 0.0 -1,-0.2 -0.189 77.8 101.8 -78.0 50.1 80.7 56.2 25.1 77 89 A V - 0 0 31 -2,-2.0 2,-0.6 -3,-0.2 -20,-0.2 -0.918 66.3-133.1-126.8 154.8 77.9 54.6 27.2 78 90 A M E -l 57 0C 26 -22,-2.9 -20,-3.0 -2,-0.3 2,-0.5 -0.966 21.1-172.6-103.8 123.6 77.7 52.4 30.2 79 91 A I E -l 58 0C 13 -2,-0.6 20,-2.9 18,-0.3 2,-0.3 -0.980 12.5-166.1-114.7 111.2 75.3 49.5 29.7 80 92 A A E -lm 59 99C 0 -22,-2.8 -20,-2.3 -2,-0.5 2,-0.7 -0.748 18.3-135.4-107.0 150.8 74.8 47.7 33.0 81 93 A L E > -lm 60 100C 0 18,-2.7 20,-2.2 -2,-0.3 3,-2.0 -0.847 13.3-170.0-111.1 96.9 73.2 44.2 33.7 82 94 A L T 3 S+ 0 0 5 -22,-3.1 -21,-0.2 -2,-0.7 -1,-0.1 0.807 86.5 48.6 -60.6 -34.5 70.9 44.3 36.7 83 95 A N T 3 S- 0 0 17 -22,-1.9 -1,-0.3 1,-0.3 -22,-0.1 0.317 103.4-136.8 -87.8 10.0 70.5 40.6 37.0 84 96 A G < - 0 0 7 -3,-2.0 -1,-0.3 15,-0.1 -21,-0.1 -0.325 41.4 -48.1 67.3-156.5 74.2 39.9 36.7 85 97 A F - 0 0 7 16,-0.2 3,-0.1 -3,-0.1 5,-0.1 -0.890 48.7-114.3-117.8 150.8 75.3 37.0 34.5 86 98 A P > - 0 0 10 0, 0.0 3,-1.9 0, 0.0 4,-0.2 -0.295 60.5 -63.1 -68.1 160.2 74.2 33.5 34.1 87 99 A H T 3 S- 0 0 87 1,-0.3 20,-0.0 2,-0.1 579,-0.0 -0.184 118.9 -1.0 -50.6 127.3 76.6 30.8 35.0 88 100 A K T 3 S+ 0 0 81 -3,-0.1 -1,-0.3 1,-0.1 4,-0.2 0.722 101.8 107.6 66.4 21.8 79.8 30.6 32.9 89 101 A A <> + 0 0 3 -3,-1.9 4,-2.0 1,-0.1 5,-0.2 0.414 43.1 99.4-106.3 1.5 78.7 33.6 30.9 90 102 A E H > S+ 0 0 31 1,-0.2 4,-2.6 -4,-0.2 5,-0.2 0.883 77.0 56.1 -59.6 -42.0 81.1 36.0 32.4 91 103 A E H > S+ 0 0 101 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.965 109.5 45.0 -53.6 -54.4 83.7 35.7 29.6 92 104 A F H > S+ 0 0 99 1,-0.2 4,-1.2 -4,-0.2 -1,-0.2 0.874 113.6 51.9 -58.4 -38.7 81.1 36.7 26.9 93 105 A V H <>S+ 0 0 0 -4,-2.0 5,-1.8 2,-0.2 4,-0.3 0.918 112.4 45.6 -64.0 -43.6 79.8 39.5 29.1 94 106 A A H ><5S+ 0 0 13 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.901 111.6 50.0 -65.5 -46.0 83.4 40.8 29.6 95 107 A Q H 3<5S+ 0 0 90 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.690 108.0 56.7 -68.0 -20.0 84.3 40.6 25.9 96 108 A S T 3<5S- 0 0 47 -4,-1.2 -1,-0.3 -5,-0.3 -2,-0.2 0.513 107.5-125.5 -84.4 -10.0 81.1 42.5 25.1 97 109 A G T < 5 + 0 0 52 -3,-1.4 2,-0.3 -4,-0.3 -18,-0.3 0.807 61.1 144.7 58.1 31.8 82.0 45.5 27.3 98 110 A I < - 0 0 6 -5,-1.8 -1,-0.3 -20,-0.1 -18,-0.2 -0.801 49.0-130.5 -90.4 141.5 78.7 45.1 29.2 99 111 A I E -m 80 0C 12 -20,-2.9 -18,-2.7 -2,-0.3 25,-0.2 -0.855 22.7-153.8 -98.6 110.8 79.0 45.9 32.9 100 112 A P E -m 81 0C 0 0, 0.0 25,-2.4 0, 0.0 2,-0.6 -0.555 15.8-125.0 -82.9 149.0 77.4 43.2 35.2 101 113 A L E -g 125 0B 0 -20,-2.2 2,-0.9 -2,-0.2 -16,-0.2 -0.816 21.7-143.7 -76.4 126.0 76.0 43.8 38.6 102 114 A L E +g 126 0B 0 23,-3.7 25,-2.1 -2,-0.6 35,-0.3 -0.861 27.9 171.9 -92.6 103.8 77.8 41.3 40.9 103 115 A N + 0 0 8 -2,-0.9 33,-0.8 23,-0.2 2,-0.3 0.510 54.1 28.1 -96.0 -7.9 75.0 40.4 43.2 104 116 A S S > S- 0 0 2 33,-0.1 4,-2.3 31,-0.1 3,-0.2 -0.951 81.4-104.3-151.2 162.3 76.5 37.5 45.2 105 117 A W H > S+ 0 0 41 -2,-0.3 4,-3.1 1,-0.2 5,-0.2 0.901 119.1 59.1 -59.1 -44.8 79.8 36.2 46.5 106 118 A S H > S+ 0 0 46 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.900 109.1 43.5 -42.8 -50.3 79.7 33.5 43.8 107 119 A T H > S+ 0 0 7 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.882 111.7 53.2 -73.9 -36.7 79.6 36.2 41.1 108 120 A I H X S+ 0 0 1 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.957 112.1 45.3 -57.0 -50.0 82.3 38.3 42.7 109 121 A E H X S+ 0 0 36 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.919 113.7 49.1 -64.7 -43.4 84.6 35.3 42.8 110 122 A D H X S+ 0 0 45 -4,-2.5 4,-1.9 -5,-0.2 -1,-0.2 0.889 111.6 49.3 -62.4 -38.9 83.8 34.3 39.2 111 123 A W H X S+ 0 0 1 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.907 110.3 51.5 -66.6 -37.6 84.4 37.9 38.1 112 124 A Q H X S+ 0 0 29 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.885 108.2 50.6 -65.2 -41.9 87.7 38.0 40.0 113 125 A T H X S+ 0 0 66 -4,-2.3 4,-3.2 2,-0.2 5,-0.2 0.919 110.1 50.1 -63.0 -46.2 89.0 34.7 38.4 114 126 A L H X S+ 0 0 4 -4,-1.9 4,-2.0 2,-0.2 5,-0.2 0.960 110.1 49.5 -55.6 -54.0 88.1 36.0 34.9 115 127 A C H X>S+ 0 0 3 -4,-2.3 5,-1.9 1,-0.2 4,-0.9 0.866 114.2 48.4 -52.0 -39.2 90.0 39.3 35.5 116 128 A Q H <5S+ 0 0 101 -4,-1.9 3,-0.4 2,-0.2 -2,-0.2 0.900 108.0 51.5 -71.3 -45.6 92.9 37.1 36.8 117 129 A K H <5S+ 0 0 154 -4,-3.2 -1,-0.2 1,-0.2 -2,-0.2 0.847 122.8 32.2 -56.3 -36.4 92.9 34.7 33.8 118 130 A K H <5S- 0 0 105 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.491 100.2-128.1-101.9 -6.8 93.1 37.7 31.4 119 131 A N T <5 + 0 0 154 -4,-0.9 2,-0.4 -3,-0.4 -3,-0.2 0.898 66.9 127.8 49.8 49.5 95.1 40.2 33.5 120 132 A K < - 0 0 133 -5,-1.9 2,-1.8 -6,-0.2 -1,-0.2 -0.994 67.2-130.7-134.7 136.2 92.4 42.9 32.9 121 133 A K - 0 0 101 -2,-0.4 34,-0.2 34,-0.2 33,-0.1 -0.595 35.6-166.9 -78.6 75.7 90.3 45.2 35.1 122 134 A F - 0 0 35 -2,-1.8 34,-1.7 32,-0.4 2,-0.2 -0.514 24.7-112.7 -65.7 130.8 87.0 44.2 33.5 123 135 A P E + h 0 156B 34 0, 0.0 2,-0.3 0, 0.0 34,-0.2 -0.430 49.1 151.5 -71.4 136.9 84.4 46.7 34.7 124 136 A A E - h 0 157B 0 32,-2.3 34,-2.3 -25,-0.2 35,-0.5 -0.917 37.0-124.9-151.5 173.0 81.6 45.7 37.0 125 137 A I E -g 101 0B 0 -25,-2.4 -23,-3.7 -2,-0.3 2,-0.6 -0.977 18.1-142.1-124.3 137.8 79.3 47.0 39.7 126 138 A I E -gh 102 160B 0 33,-2.0 35,-2.9 -2,-0.4 2,-0.4 -0.904 15.0-156.1-100.8 122.7 78.9 45.4 43.2 127 139 A Q E - h 0 161B 8 -25,-2.1 10,-2.5 -2,-0.6 2,-0.4 -0.843 5.5-165.5 -97.1 138.2 75.4 45.4 44.6 128 140 A V B -n 137 0D 0 33,-2.7 2,-0.3 -2,-0.4 35,-0.3 -0.971 19.7-128.5-120.0 130.2 74.8 45.2 48.4 129 141 A D + 0 0 28 8,-2.1 7,-0.1 -2,-0.4 13,-0.1 -0.653 29.0 171.1 -74.1 136.5 71.4 44.4 49.8 130 142 A T S S- 0 0 13 -2,-0.3 -1,-0.1 33,-0.3 35,-0.1 0.134 78.6 -37.0-129.7 17.0 70.2 46.8 52.5 131 143 A N S S+ 0 0 39 33,-0.1 469,-0.1 466,-0.1 33,-0.1 0.193 112.4 91.4 154.0 -18.0 66.6 45.6 52.9 132 144 A M - 0 0 5 31,-0.4 468,-3.5 467,-0.2 4,-0.1 0.842 67.8-155.1 -61.6 -30.9 65.0 44.4 49.6 133 145 A S + 0 0 0 466,-0.2 3,-0.1 2,-0.1 458,-0.1 0.891 67.8 97.0 49.4 45.7 66.3 40.9 50.3 134 146 A R S S- 0 0 12 1,-0.3 2,-0.4 519,-0.1 455,-0.1 0.677 85.5 -0.9-123.8 -74.9 66.2 40.4 46.6 135 147 A L S S+ 0 0 10 -7,-0.1 -1,-0.3 2,-0.1 2,-0.1 -0.981 95.6 57.0-129.7 139.3 69.5 40.9 44.7 136 148 A G S S- 0 0 0 -33,-0.8 -8,-0.3 -2,-0.4 -33,-0.2 -0.342 90.6 -41.5 123.8 153.9 72.9 41.9 46.2 137 149 A L B -n 128 0D 0 -10,-2.5 -8,-2.1 -35,-0.3 -33,-0.1 -0.246 55.7-141.3 -46.6 127.0 75.3 40.7 48.9 138 150 A D > - 0 0 12 452,-0.2 4,-2.4 -10,-0.1 5,-0.2 -0.236 37.5 -85.1 -77.3 179.4 73.7 39.4 52.1 139 151 A K H > S+ 0 0 145 453,-0.5 4,-1.7 1,-0.2 5,-0.1 0.907 127.9 44.1 -59.4 -49.5 75.2 40.1 55.5 140 152 A K H > S+ 0 0 122 452,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.908 113.6 50.4 -60.9 -43.3 77.6 37.2 55.5 141 153 A E H > S+ 0 0 32 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.868 107.3 55.4 -67.8 -33.9 78.7 37.7 51.9 142 154 A L H X S+ 0 0 17 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.895 105.9 51.2 -62.6 -39.6 79.3 41.3 52.8 143 155 A Q H X S+ 0 0 76 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.919 107.5 53.2 -63.5 -43.0 81.6 40.2 55.6 144 156 A K H X S+ 0 0 99 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.879 108.1 50.9 -58.0 -38.2 83.5 38.0 53.1 145 157 A L H >< S+ 0 0 0 -4,-2.0 3,-0.6 2,-0.2 -2,-0.2 0.950 110.0 49.2 -64.4 -50.6 84.0 41.1 50.8 146 158 A I H 3< S+ 0 0 45 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.872 111.1 50.2 -51.8 -43.0 85.4 43.1 53.7 147 159 A K H 3< S+ 0 0 161 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.738 128.4 20.3 -72.4 -24.4 87.8 40.3 54.7 148 160 A N << + 0 0 65 -4,-1.2 3,-0.5 -3,-0.6 -1,-0.3 -0.591 63.7 165.1-148.3 80.7 89.0 39.9 51.1 149 161 A P > + 0 0 49 0, 0.0 3,-2.0 0, 0.0 4,-0.5 0.066 34.4 127.0 -87.9 26.5 88.4 43.0 48.9 150 162 A T T >> + 0 0 49 1,-0.3 4,-2.4 2,-0.2 3,-0.9 0.719 61.0 74.4 -52.7 -22.5 90.9 41.8 46.2 151 163 A I H 3> S+ 0 0 0 -3,-0.5 4,-1.6 1,-0.2 -1,-0.3 0.848 87.4 58.7 -60.0 -36.5 88.0 42.4 43.7 152 164 A F H <4 S+ 0 0 23 -3,-2.0 5,-0.3 1,-0.2 -1,-0.2 0.723 114.0 38.4 -68.0 -20.3 88.4 46.1 43.9 153 165 A E H <4 S+ 0 0 143 -3,-0.9 -2,-0.2 -4,-0.5 -1,-0.2 0.788 117.6 45.1 -99.4 -31.0 92.0 45.7 42.7 154 166 A K H < S+ 0 0 92 -4,-2.4 -32,-0.4 -33,-0.1 2,-0.3 0.681 121.0 34.3 -85.4 -15.9 91.6 43.0 40.2 155 167 A A S < S- 0 0 0 -4,-1.6 2,-0.7 -5,-0.3 -34,-0.2 -0.778 84.6-109.9-127.3 170.9 88.6 44.5 38.6 156 168 A E E -h 123 0B 68 -34,-1.7 -32,-2.3 -2,-0.3 2,-0.9 -0.871 29.2-163.2-108.1 104.3 87.2 47.8 37.9 157 169 A I E -h 124 0B 17 -2,-0.7 36,-0.3 -5,-0.3 -32,-0.2 -0.731 7.1-173.7 -88.7 105.9 84.3 48.5 40.1 158 170 A K E - 0 0 64 -34,-2.3 35,-0.3 -2,-0.9 2,-0.3 0.803 66.4 -4.3 -64.3 -37.0 82.3 51.4 38.7 159 171 A Y E - 0 0 11 -35,-0.5 -33,-2.0 33,-0.1 2,-0.5 -0.987 52.5-133.2-153.7 154.0 79.9 51.7 41.5 160 172 A I E -hi 126 194B 2 33,-1.9 35,-1.8 -2,-0.3 2,-0.3 -0.985 44.9-166.9-105.2 126.8 78.8 50.1 44.8 161 173 A L E +hi 127 195B 0 -35,-2.9 -33,-2.7 -2,-0.5 2,-0.3 -0.892 22.4 169.7-123.7 145.6 75.0 50.0 44.4 162 174 A S - 0 0 2 33,-1.7 2,-0.4 -2,-0.3 -33,-0.1 -0.872 21.7-133.2-139.4 179.9 72.0 49.4 46.6 163 175 A H - 0 0 4 -35,-0.3 -31,-0.4 -2,-0.3 -33,-0.3 -0.995 14.1-121.4-144.4 133.4 68.2 49.8 46.1 164 176 A L - 0 0 0 32,-0.7 -33,-0.1 -2,-0.4 37,-0.1 -0.465 9.3-162.6 -76.6 140.5 65.4 51.3 48.1 165 177 A A S S+ 0 0 0 -2,-0.1 437,-2.2 -35,-0.1 3,-0.2 0.680 92.7 31.1 -84.0 -28.2 62.3 49.2 49.2 166 178 A N S > S+ 0 0 0 435,-0.2 3,-2.5 1,-0.1 6,-0.3 0.033 72.6 134.5-124.5 30.4 60.0 52.1 50.0 167 179 A G T 3 S+ 0 0 2 1,-0.3 36,-0.1 -3,-0.1 -1,-0.1 0.703 70.2 58.9 -55.9 -26.7 61.2 54.8 47.5 168 180 A E T 3 S+ 0 0 67 1,-0.2 2,-0.6 -3,-0.2 -1,-0.3 0.435 93.6 72.6 -84.2 -2.6 57.6 55.7 46.5 169 181 A D X - 0 0 56 -3,-2.5 3,-2.2 1,-0.1 6,-0.2 -0.832 59.0-172.0-119.2 93.5 56.6 56.7 50.1 170 182 A A T 3 S+ 0 0 68 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.775 87.6 52.9 -53.2 -30.3 58.2 60.0 51.1 171 183 A S T 3 S+ 0 0 102 4,-0.0 -1,-0.3 2,-0.0 2,-0.2 0.597 81.4 123.2 -79.7 -9.9 56.9 59.5 54.7 172 184 A H X> - 0 0 50 -3,-2.2 3,-1.3 -6,-0.3 4,-0.5 -0.352 54.3-150.1 -71.5 127.8 58.4 56.0 55.1 173 185 A S H 3> S+ 0 0 84 1,-0.3 4,-1.3 -2,-0.2 3,-0.2 0.691 91.0 66.2 -62.4 -25.3 60.8 55.5 58.1 174 186 A S H 3> S+ 0 0 12 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.669 85.7 72.2 -78.5 -15.7 62.9 52.8 56.3 175 187 A N H <> S+ 0 0 4 -3,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.974 105.1 35.5 -62.2 -53.0 64.1 55.2 53.7 176 188 A N H X S+ 0 0 113 -4,-0.5 4,-3.2 2,-0.2 5,-0.2 0.866 117.0 54.0 -65.9 -39.2 66.5 57.0 56.1 177 189 A K H X S+ 0 0 136 -4,-1.3 4,-2.7 1,-0.2 -1,-0.2 0.909 110.8 47.3 -62.5 -42.7 67.3 53.8 58.0 178 190 A Q H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.889 111.4 50.3 -63.8 -44.0 68.3 52.2 54.7 179 191 A L H X S+ 0 0 12 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.952 112.4 46.8 -60.9 -48.7 70.4 55.3 53.8 180 192 A A H X S+ 0 0 42 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.948 113.5 48.7 -56.3 -49.5 72.2 55.2 57.1 181 193 A A H X S+ 0 0 26 -4,-2.7 4,-1.5 2,-0.2 -1,-0.2 0.875 110.4 50.7 -57.2 -45.0 72.8 51.4 56.8 182 194 A F H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 3,-0.3 0.927 108.9 51.1 -63.0 -44.6 74.1 51.7 53.3 183 195 A K H X S+ 0 0 88 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.890 106.4 55.8 -58.8 -36.1 76.5 54.5 54.4 184 196 A R H < S+ 0 0 154 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.856 109.3 46.8 -62.9 -35.2 77.7 52.1 57.2 185 197 A V H >< S+ 0 0 14 -4,-1.5 3,-1.2 -3,-0.3 4,-0.3 0.900 108.8 54.9 -68.9 -43.7 78.5 49.5 54.5 186 198 A L H >< S+ 0 0 29 -4,-2.5 3,-1.5 1,-0.3 -2,-0.2 0.884 100.6 58.1 -60.5 -40.2 80.3 52.1 52.3 187 199 A A T 3< S+ 0 0 90 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.675 104.5 53.2 -65.8 -17.5 82.7 53.2 55.1 188 200 A Q T < S+ 0 0 105 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.441 104.2 66.2 -95.5 -4.2 83.9 49.5 55.4 189 201 A L S < S- 0 0 11 -3,-1.5 3,-0.1 -4,-0.3 -43,-0.1 -0.806 99.0 -83.5-116.2 157.1 84.8 49.2 51.7 190 202 A P - 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