==== 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 HYDROLASE 12-NOV-02 1N6Y . COMPND 2 MOLECULE: TRYPSINOGEN, CATIONIC; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.B.G.RAVELLI,H.-K.S LEIROS,B.PAN,M.CAFFREY,S.MCSWEENEY . 223 1 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9372.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 59.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 67 30.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 6.7 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+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 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 2 2 5 2 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 . 0 0 0 0 0 1 0 1 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 16 A I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 121.7 35.4 -7.5 19.0 2 17 A V B +A 171 0A 11 169,-3.0 169,-2.0 1,-0.2 123,-0.1 -0.892 360.0 5.8-100.1 133.1 37.7 -8.2 16.0 3 18 A G S S+ 0 0 45 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.692 102.8 119.2 73.7 21.0 39.4 -5.3 14.3 4 19 A G - 0 0 37 -3,-0.3 2,-0.3 167,-0.1 134,-0.2 0.017 56.4-115.5 -99.6-154.0 38.2 -2.7 16.8 5 20 A Y E -B 137 0B 97 132,-2.4 132,-2.7 -3,-0.1 2,-0.5 -0.927 35.7 -82.7-144.1 160.6 40.0 -0.4 19.2 6 21 A T E -B 136 0B 73 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.637 38.2-148.5 -69.9 123.5 40.3 0.1 23.0 7 22 A a - 0 0 19 128,-1.9 -1,-0.2 -2,-0.5 129,-0.1 0.882 37.4-108.5 -60.5 -46.9 37.2 2.1 24.0 8 23 A G > - 0 0 27 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 0.072 47.1 -65.1 110.9 129.6 38.8 4.0 26.9 9 24 A A T 3 S- 0 0 58 1,-0.3 44,-0.1 2,-0.1 43,-0.0 -0.171 115.5 -8.8 -54.2 126.8 38.0 3.3 30.5 10 25 A N T 3 S+ 0 0 33 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.564 92.8 122.0 65.3 14.7 34.4 4.1 31.5 11 26 A T S < S+ 0 0 86 -3,-2.1 -2,-0.1 1,-0.2 -1,-0.1 0.562 76.8 49.7 -78.3 -11.0 33.6 5.8 28.1 12 27 A V S > S+ 0 0 9 -4,-0.3 3,-2.2 87,-0.1 -1,-0.2 -0.702 73.2 170.8-122.6 71.8 30.7 3.2 27.6 13 28 A P T 3 S+ 0 0 32 0, 0.0 88,-1.5 0, 0.0 38,-0.3 0.613 71.0 56.9 -73.7 -7.3 29.1 3.6 31.0 14 29 A Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.438 81.5 108.6 -92.3 -10.3 26.0 1.5 30.1 15 30 A Q E < -J 28 0C 4 -3,-2.2 36,-0.5 13,-0.2 37,-0.4 -0.594 49.8-172.1 -72.2 132.5 28.1 -1.6 29.1 16 31 A V E -J 27 0C 1 11,-2.6 11,-1.1 -2,-0.4 2,-0.5 -0.863 19.5-139.6-119.5 155.6 27.8 -4.4 31.6 17 32 A S E -JK 26 49C 1 32,-2.3 32,-2.7 -2,-0.3 2,-0.5 -0.962 15.6-143.7-105.3 130.3 29.7 -7.7 32.0 18 33 A L E -JK 25 48C 0 7,-3.0 6,-2.5 -2,-0.5 7,-1.0 -0.851 22.8-165.9 -93.2 128.3 27.5 -10.7 32.9 19 34 A N E +JK 23 47C 20 28,-2.8 28,-2.6 -2,-0.5 4,-0.2 -0.956 30.4 167.1-124.4 127.5 29.6 -13.0 35.3 20 37 A S S S- 0 0 29 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.335 96.9 -47.6-125.4 48.5 28.9 -16.6 36.3 21 38 A G S S+ 0 0 69 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.182 140.3 28.1 100.6 -12.6 32.3 -17.2 37.8 22 39 A Y S S- 0 0 135 -4,-0.0 -2,-2.3 0, 0.0 2,-0.3 -0.941 103.6 -80.2-169.0 155.0 33.9 -15.7 34.7 23 40 A H E +J 19 0C 34 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.528 53.3 157.4 -64.0 133.4 32.7 -13.1 32.1 24 41 A F E + 0 0 33 -6,-2.5 2,-0.3 1,-0.4 151,-0.3 0.554 56.3 4.1-134.8 -12.8 30.4 -14.8 29.6 25 42 A b E -J 18 0C 7 -7,-1.0 -7,-3.0 151,-0.1 -1,-0.4 -0.981 61.3-121.4-163.7 161.2 28.2 -12.1 27.9 26 43 A G E +J 17 0C 1 151,-2.9 12,-0.4 -2,-0.3 2,-0.3 -0.444 26.9 175.5 -97.2 178.8 27.6 -8.4 27.6 27 44 A G E -J 16 0C 0 -11,-1.1 -11,-2.6 -2,-0.2 2,-0.4 -0.952 25.1-115.2-170.4 176.4 24.5 -6.4 28.4 28 45 A S E -JL 15 36C 0 8,-2.4 8,-2.7 -2,-0.3 2,-0.5 -0.992 19.1-130.2-131.8 130.2 23.3 -2.8 28.5 29 46 A L E + L 0 35C 0 -15,-2.5 74,-2.5 -2,-0.4 6,-0.2 -0.665 31.9 166.6 -77.9 121.5 22.0 -0.9 31.6 30 47 A I E + 0 0 21 4,-2.5 2,-0.3 -2,-0.5 75,-0.2 0.564 67.5 8.0-112.0 -10.6 18.6 0.7 30.6 31 48 A N E > S- L 0 34C 57 3,-1.3 3,-1.1 70,-0.1 -1,-0.3 -0.940 88.1 -94.2-159.7 161.5 17.3 1.7 34.1 32 49 A S T 3 S+ 0 0 35 -2,-0.3 62,-2.9 1,-0.2 60,-0.1 0.749 127.8 32.7 -59.3 -18.6 18.9 1.7 37.6 33 50 A Q T 3 S+ 0 0 73 60,-0.2 57,-2.7 1,-0.1 2,-0.4 0.419 111.2 69.2-117.4 3.2 17.4 -1.7 38.1 34 51 A W E < -LM 31 89C 5 -3,-1.1 -4,-2.5 55,-0.2 -3,-1.3 -0.983 47.3-170.4-138.2 138.4 17.4 -3.4 34.6 35 52 A V E -LM 29 88C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.935 14.1-148.1-117.8 140.1 19.8 -4.8 32.1 36 53 A V E +LM 28 87C 0 -8,-2.7 -8,-2.4 -2,-0.4 2,-0.2 -0.923 33.0 147.4-103.6 134.0 18.9 -5.8 28.5 37 54 A S E - M 0 86C 0 49,-2.6 49,-2.2 -2,-0.5 2,-0.3 -0.736 50.3 -68.3-144.8-168.8 20.9 -8.7 27.0 38 55 A A > - 0 0 0 -12,-0.4 3,-1.7 47,-0.3 47,-0.3 -0.723 31.9-132.6 -88.8 143.0 20.4 -11.6 24.5 39 56 A A G > S+ 0 0 3 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.844 107.5 65.4 -60.4 -30.3 18.1 -14.5 25.4 40 57 A H G 3 S+ 0 0 67 1,-0.3 -1,-0.3 41,-0.1 137,-0.0 0.632 93.8 62.6 -69.4 -11.2 20.9 -16.9 24.3 41 58 A b G < S+ 0 0 5 -3,-1.7 -1,-0.3 -15,-0.1 -2,-0.2 0.362 76.9 131.4 -87.6 1.9 22.9 -15.5 27.2 42 59 A Y < + 0 0 131 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.295 22.2 139.2 -56.1 132.5 20.4 -16.8 29.7 43 60 A K - 0 0 56 3,-0.0 3,-0.3 0, 0.0 2,-0.1 -0.934 50.2-104.7-160.5 160.8 21.7 -18.8 32.7 44 61 A S S S+ 0 0 94 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.435 96.4 38.9 -77.3 157.1 21.1 -19.1 36.4 45 62 A G S S+ 0 0 68 1,-0.2 2,-0.4 -2,-0.1 -1,-0.2 0.867 74.4 169.8 76.1 37.2 23.5 -17.4 38.9 46 63 A I - 0 0 7 -3,-0.3 21,-2.5 -26,-0.1 2,-0.5 -0.692 19.4-165.4 -85.9 131.5 24.3 -14.2 37.0 47 64 A Q E -KN 19 66C 53 -28,-2.6 -28,-2.8 -2,-0.4 2,-0.5 -0.980 17.2-140.3-106.1 129.3 26.1 -11.4 38.7 48 65 A V E -KN 18 65C 0 17,-2.9 17,-2.8 -2,-0.5 2,-0.6 -0.777 12.5-158.8 -88.5 130.5 25.9 -8.1 36.8 49 66 A R E -KN 17 64C 50 -32,-2.7 -32,-2.3 -2,-0.5 3,-0.3 -0.940 13.4-178.5-116.5 112.7 29.2 -6.1 36.8 50 67 A L E + N 0 63C 1 13,-3.0 13,-2.1 -2,-0.6 -34,-0.1 -0.671 60.6 31.7-104.6 157.5 28.8 -2.4 36.1 51 69 A G S S+ 0 0 6 -36,-0.5 10,-0.3 -38,-0.3 2,-0.3 0.731 83.8 154.6 71.5 19.7 31.5 0.2 35.8 52 70 A E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.617 22.1 151.6 -84.3 142.0 34.1 -2.3 34.4 53 71 A D S S+ 0 0 15 1,-0.4 2,-0.7 -2,-0.3 -1,-0.2 0.401 81.7 30.9-118.0 -75.6 37.1 -1.6 32.2 54 72 A N S > S- 0 0 28 80,-0.2 3,-1.1 1,-0.2 -1,-0.4 -0.700 72.6-161.2 -79.9 112.0 39.6 -4.3 33.0 55 73 A I T 3 S+ 0 0 29 78,-2.5 -1,-0.2 -2,-0.7 79,-0.1 0.588 87.4 51.7 -73.2 -8.0 37.4 -7.3 33.9 56 74 A N T 3 S+ 0 0 126 77,-0.2 2,-0.4 1,-0.1 -1,-0.2 0.412 105.6 57.5-105.7 0.2 40.3 -9.1 35.7 57 75 A V S < S- 0 0 77 -3,-1.1 2,-0.8 76,-0.2 -4,-0.3 -0.999 77.6-128.9-133.3 132.5 41.4 -6.2 37.9 58 76 A V + 0 0 115 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.743 33.9 171.8 -78.3 111.6 39.4 -4.3 40.6 59 77 A E - 0 0 101 -2,-0.8 -1,-0.2 -5,-0.2 -7,-0.0 0.573 51.4 -99.5-103.3 -16.9 40.1 -0.7 39.5 60 78 A G S S+ 0 0 57 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.322 103.8 77.1 122.6 -8.7 37.7 1.2 41.8 61 79 A N + 0 0 57 -10,-0.3 -9,-0.1 38,-0.0 2,-0.0 0.369 66.1 120.4-111.5 4.3 34.6 2.1 39.7 62 80 A E - 0 0 34 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.302 40.8-167.8 -72.4 150.6 32.9 -1.3 39.7 63 81 A Q E -N 50 0C 48 -13,-2.1 -13,-3.0 2,-0.1 2,-0.6 -0.975 8.0-164.0-130.1 121.8 29.4 -2.2 41.1 64 82 A F E +N 49 0C 81 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.932 16.3 170.6-107.1 119.3 28.8 -5.9 41.4 65 83 A I E -N 48 0C 14 -17,-2.8 -17,-2.9 -2,-0.6 2,-0.1 -0.995 28.5-128.1-133.7 126.4 25.0 -6.7 41.8 66 84 A S E -N 47 0C 57 -2,-0.4 25,-2.8 -19,-0.3 2,-0.3 -0.385 28.8-110.6 -71.0 149.2 23.4 -10.1 41.6 67 85 A A E -O 90 0C 28 -21,-2.5 23,-0.3 23,-0.2 3,-0.1 -0.614 25.0-170.4 -72.1 139.4 20.4 -10.7 39.3 68 86 A S E S+ 0 0 72 21,-2.9 2,-0.3 1,-0.4 22,-0.2 0.680 72.6 7.5 -97.9 -26.0 17.1 -11.2 41.1 69 87 A K E -O 89 0C 88 20,-1.1 20,-2.6 2,-0.0 2,-0.4 -0.978 58.0-156.8-153.2 143.4 15.1 -12.2 38.1 70 88 A S E -O 88 0C 43 -2,-0.3 2,-0.5 18,-0.2 18,-0.2 -0.980 9.0-167.1-119.7 140.3 15.7 -13.0 34.4 71 89 A I E -O 87 0C 34 16,-3.1 16,-2.5 -2,-0.4 2,-0.2 -0.915 4.7-160.9-130.7 101.3 13.0 -12.7 31.8 72 90 A V E -O 86 0C 51 -2,-0.5 14,-0.2 14,-0.2 12,-0.1 -0.598 42.6 -88.4 -74.1 140.9 13.6 -14.3 28.4 73 91 A H > - 0 0 22 12,-2.3 3,-1.9 10,-0.3 -1,-0.1 -0.234 35.2-123.2 -50.6 139.0 11.3 -12.9 25.6 74 92 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.806 110.1 40.8 -56.1 -31.3 8.1 -15.0 25.5 75 93 A S T 3 S+ 0 0 73 8,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.163 79.3 143.1-108.3 17.0 8.7 -15.8 21.8 76 94 A Y < - 0 0 55 -3,-1.9 2,-0.6 9,-0.1 7,-0.2 -0.373 30.8-166.1 -57.6 127.6 12.4 -16.5 21.9 77 95 A N > - 0 0 65 5,-2.2 4,-2.4 -2,-0.1 5,-0.5 -0.946 7.9-165.1-117.5 110.7 13.3 -19.3 19.5 78 96 A S T 4 S+ 0 0 74 -2,-0.6 -1,-0.1 1,-0.2 -2,-0.0 0.699 86.0 60.3 -69.7 -20.8 16.9 -20.5 20.2 79 97 A N T 4 S+ 0 0 145 1,-0.1 -1,-0.2 3,-0.1 -2,-0.0 0.897 123.0 18.6 -71.2 -42.5 17.0 -22.4 16.9 80 98 A T T 4 S- 0 0 70 -3,-0.3 -2,-0.2 2,-0.1 -1,-0.1 0.559 97.0-129.2-100.1 -16.4 16.5 -19.3 14.7 81 99 A L >< + 0 0 32 -4,-2.4 3,-1.0 1,-0.3 2,-0.2 0.571 50.8 158.7 65.8 16.3 17.4 -16.6 17.3 82 100 A N T 3 + 0 0 37 -5,-0.5 -5,-2.2 1,-0.3 -1,-0.3 -0.490 68.7 13.9 -64.2 136.1 14.2 -14.8 16.5 83 101 A N T 3 S+ 0 0 20 -7,-0.2 2,-2.0 -2,-0.2 -10,-0.3 0.887 81.0 176.6 64.4 42.9 13.4 -12.5 19.5 84 102 A D < + 0 0 0 -3,-1.0 2,-0.3 75,-0.2 123,-0.2 -0.508 34.7 112.0 -82.1 77.9 16.9 -12.9 21.0 85 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -47,-0.3 2,-0.3 -0.996 38.1 179.9-150.3 147.3 16.4 -10.5 23.9 86 104 A M E -MO 37 72C 0 -49,-2.2 -49,-2.6 -2,-0.3 2,-0.4 -0.992 18.9-139.1-148.5 145.3 16.2 -10.9 27.7 87 105 A L E -MO 36 71C 0 -16,-2.5 -16,-3.1 -2,-0.3 2,-0.5 -0.902 13.7-162.0-105.3 140.2 15.7 -8.6 30.7 88 106 A I E -MO 35 70C 0 -53,-2.8 -53,-2.6 -2,-0.4 2,-0.4 -0.991 7.8-149.7-123.5 122.8 17.7 -9.0 33.9 89 107 A K E -MO 34 69C 41 -20,-2.6 -21,-2.9 -2,-0.5 -20,-1.1 -0.798 16.4-131.0 -91.0 135.8 16.5 -7.3 37.1 90 108 A L E - O 0 67C 2 -57,-2.7 -23,-0.2 -2,-0.4 -24,-0.1 -0.623 10.7-130.0 -84.5 145.3 19.1 -6.3 39.6 91 109 A K S S+ 0 0 162 -25,-2.8 2,-0.3 -2,-0.3 -1,-0.1 0.750 95.9 14.3 -62.5 -30.7 18.8 -7.2 43.3 92 110 A S S S- 0 0 63 -26,-0.3 2,-0.1 -60,-0.1 -1,-0.1 -0.974 96.4 -90.5-142.8 155.5 19.5 -3.5 44.2 93 111 A A - 0 0 54 -2,-0.3 -60,-0.2 1,-0.1 2,-0.1 -0.411 41.0-119.6 -67.9 135.1 19.5 -0.3 42.2 94 112 A A - 0 0 7 -62,-2.9 2,-0.7 -63,-0.1 -1,-0.1 -0.449 26.4-114.8 -65.9 150.3 22.8 0.7 40.6 95 113 A S - 0 0 69 -2,-0.1 2,-0.4 6,-0.0 -1,-0.1 -0.825 33.1-141.8 -87.5 117.7 24.2 4.0 41.7 96 114 A L + 0 0 68 -2,-0.7 2,-0.2 3,-0.1 5,-0.2 -0.738 43.5 121.4 -92.1 126.6 24.2 6.3 38.6 97 115 A N S S- 0 0 128 3,-2.3 3,-0.4 -2,-0.4 0, 0.0 -0.750 76.7 -55.1-154.8-156.6 27.1 8.8 37.9 98 116 A S S S+ 0 0 95 1,-0.2 3,-0.1 -2,-0.2 -2,-0.0 0.937 133.1 41.3 -65.4 -40.1 29.6 9.4 35.1 99 117 A R S S+ 0 0 115 1,-0.2 2,-0.4 -87,-0.0 -1,-0.2 0.607 120.6 43.0 -86.0 -14.1 31.1 5.9 35.0 100 118 A V S S+ 0 0 5 -3,-0.4 -3,-2.3 -50,-0.1 2,-0.3 -0.980 74.6 143.4-132.9 120.3 27.7 4.1 35.4 101 119 A A - 0 0 29 -88,-1.5 -72,-0.3 -2,-0.4 2,-0.1 -0.992 44.2-109.1-151.7 154.3 24.8 5.3 33.4 102 120 A S - 0 0 61 -2,-0.3 2,-0.4 -72,-0.1 -72,-0.3 -0.452 26.0-132.3 -84.1 155.2 21.8 4.0 31.6 103 121 A I - 0 0 14 -74,-2.5 83,-0.1 -89,-0.2 2,-0.1 -0.930 27.5-112.3-104.7 137.0 21.4 4.1 27.8 104 122 A S B -c 186 0B 71 81,-0.6 83,-2.8 -2,-0.4 -73,-0.1 -0.346 24.0-123.2 -66.0 143.6 18.1 5.3 26.2 105 123 A L - 0 0 35 81,-0.2 83,-0.1 -75,-0.2 -1,-0.1 -0.547 37.7-100.6 -77.5 149.4 15.7 3.0 24.4 106 124 A P - 0 0 6 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.335 22.8-165.8 -75.6 157.3 14.9 4.0 20.8 107 125 A T S S+ 0 0 133 1,-0.3 2,-0.3 2,-0.1 -2,-0.0 0.671 82.0 24.9-101.5 -39.4 11.8 5.7 19.6 108 127 A S S S- 0 0 81 1,-0.0 -1,-0.3 0, 0.0 102,-0.1 -0.895 93.3 -99.1-127.1 154.3 12.3 5.0 16.0 109 128 A c - 0 0 62 -2,-0.3 2,-0.2 -3,-0.1 -2,-0.1 -0.309 47.4 -99.8 -71.1 158.3 14.2 2.3 14.3 110 129 A A - 0 0 34 78,-0.1 2,-0.3 1,-0.1 -1,-0.1 -0.499 35.9-112.5 -83.7 158.2 17.8 3.0 13.1 111 130 A S > - 0 0 82 -2,-0.2 3,-2.1 1,-0.1 31,-0.3 -0.653 27.9-102.4 -94.6 142.2 18.6 3.8 9.5 112 132 A A T 3 S+ 0 0 68 -2,-0.3 31,-0.2 1,-0.3 3,-0.1 -0.341 111.2 29.3 -52.2 136.9 20.6 1.7 7.0 113 133 A G T 3 S+ 0 0 52 29,-2.8 -1,-0.3 1,-0.3 2,-0.2 0.190 85.5 135.8 90.8 -16.5 24.1 3.3 6.7 114 134 A T < - 0 0 36 -3,-2.1 28,-2.1 27,-0.1 2,-0.6 -0.479 56.3-126.2 -67.0 134.2 24.1 4.8 10.2 115 135 A Q E -D 141 0B 109 26,-0.2 69,-0.5 -2,-0.2 2,-0.2 -0.735 33.3-171.7 -83.2 120.6 27.4 4.2 12.1 116 136 A d E -D 140 0B 2 24,-3.1 24,-2.5 -2,-0.6 2,-0.6 -0.697 23.0-122.0-111.4 163.0 26.9 2.5 15.4 117 137 A L E -DE 139 182B 37 65,-2.9 65,-2.4 -2,-0.2 2,-0.4 -0.933 26.1-174.1-107.8 118.5 29.1 1.7 18.3 118 138 A I E -DE 138 181B 0 20,-2.9 20,-2.1 -2,-0.6 2,-0.3 -0.915 11.1-180.0-111.2 137.7 29.4 -2.0 19.3 119 139 A S E +D 137 0B 0 61,-1.2 2,-0.3 -2,-0.4 18,-0.2 -0.962 12.1 117.0-141.2 155.8 31.4 -2.9 22.4 120 140 A G E -D 136 0B 1 16,-2.3 16,-2.1 -2,-0.3 56,-0.2 -0.954 59.6 -99.6 168.2 177.1 32.4 -5.9 24.5 121 141 A W S S+ 0 0 3 54,-0.6 55,-0.2 -2,-0.3 3,-0.1 -0.015 73.2 128.9-108.7 25.0 35.0 -8.2 26.0 122 142 A G - 0 0 0 1,-0.2 53,-0.3 9,-0.1 52,-0.1 -0.109 68.9 -55.6 -76.0 177.5 34.7 -10.9 23.3 123 143 A N - 0 0 10 51,-2.5 8,-0.2 8,-0.2 -1,-0.2 -0.169 38.0-157.3 -55.4 140.5 37.3 -12.6 21.2 124 144 A T + 0 0 41 6,-2.7 -121,-0.5 -3,-0.1 2,-0.4 0.363 66.1 82.5-102.2 3.2 39.6 -10.3 19.2 125 145 A K - 0 0 108 5,-0.3 3,-0.2 3,-0.2 5,-0.1 -0.892 56.1-160.1-113.6 138.4 40.6 -12.9 16.5 126 146 A S S S+ 0 0 48 -2,-0.4 2,-0.5 1,-0.3 71,-0.4 0.834 96.9 31.6 -75.1 -36.8 38.8 -14.0 13.4 127 147 A S S S- 0 0 108 69,-0.1 -1,-0.3 71,-0.0 2,-0.2 -0.978 127.3 -1.1-122.9 115.9 40.9 -17.2 13.3 128 148 A G S S- 0 0 52 -2,-0.5 2,-0.4 -3,-0.2 -3,-0.2 -0.627 89.0 -70.7 98.4-164.8 41.9 -18.5 16.7 129 149 A T + 0 0 104 -2,-0.2 2,-0.3 -5,-0.1 -3,-0.1 -0.986 44.6 150.1-144.4 127.0 41.3 -17.1 20.2 130 150 A S - 0 0 57 -2,-0.4 -6,-2.7 -5,-0.1 -5,-0.3 -0.858 22.7-159.5-156.6 121.2 42.4 -14.1 22.3 131 151 A Y - 0 0 117 -2,-0.3 -8,-0.2 -8,-0.2 -9,-0.1 -0.884 15.1-138.1-109.8 127.2 40.2 -12.6 24.9 132 152 A P - 0 0 17 0, 0.0 -77,-0.1 0, 0.0 4,-0.1 -0.340 8.1-149.0 -81.7 161.4 40.9 -9.0 26.1 133 153 A D S S+ 0 0 75 -2,-0.1 -78,-2.5 -79,-0.1 2,-0.2 0.809 81.4 58.1 -92.7 -35.4 40.9 -7.7 29.6 134 154 A V S S- 0 0 37 -80,-0.2 -80,-0.2 -79,-0.1 2,-0.2 -0.619 100.1 -87.1 -98.6 159.2 39.8 -4.1 28.7 135 155 A L - 0 0 6 -2,-0.2 -128,-1.9 -82,-0.1 -127,-0.5 -0.401 42.3-155.5 -70.0 132.4 36.6 -3.1 26.8 136 156 A K E -BD 6 120B 47 -16,-2.1 -16,-2.3 -130,-0.2 2,-0.3 -0.760 6.9-161.7-107.6 153.9 36.9 -3.1 23.1 137 157 A a E -BD 5 119B 2 -132,-2.7 -132,-2.4 -2,-0.3 2,-0.3 -0.927 7.5-167.7-134.4 154.8 34.8 -1.0 20.6 138 158 A L E - D 0 118B 5 -20,-2.1 -20,-2.9 -2,-0.3 2,-0.5 -0.978 15.6-144.7-145.9 132.1 34.0 -1.1 16.9 139 159 A K E + D 0 117B 119 -2,-0.3 -22,-0.2 -22,-0.2 -24,-0.1 -0.864 35.3 165.2 -93.2 127.4 32.3 1.5 14.8 140 160 A A E - D 0 116B 0 -24,-2.5 -24,-3.1 -2,-0.5 2,-0.2 -0.998 31.1-123.9-147.1 141.9 30.2 -0.3 12.2 141 161 A P E - D 0 115B 21 0, 0.0 23,-2.2 0, 0.0 2,-0.3 -0.549 28.1-110.9 -87.6 147.3 27.4 0.7 9.8 142 162 A I B -F 163 0B 13 -28,-2.1 -29,-2.8 -31,-0.3 21,-0.3 -0.594 39.3-134.7 -67.6 134.1 23.9 -0.8 9.6 143 163 A L - 0 0 31 19,-2.7 19,-0.3 -2,-0.3 -29,-0.1 -0.537 25.0 -90.5 -90.6 157.8 23.7 -2.7 6.3 144 164 A S > - 0 0 49 -2,-0.2 4,-2.3 1,-0.1 5,-0.2 -0.258 33.1-116.9 -61.2 154.1 20.8 -2.6 3.9 145 165 A D H > S+ 0 0 84 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.884 116.5 52.1 -60.5 -37.6 18.0 -5.2 4.4 146 166 A S H > S+ 0 0 85 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 109.3 48.0 -70.4 -35.9 18.8 -6.6 1.0 147 167 A S H > S+ 0 0 25 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.889 111.7 50.9 -65.7 -41.8 22.5 -7.0 1.8 148 168 A e H X S+ 0 0 1 -4,-2.3 4,-1.7 2,-0.2 -2,-0.2 0.946 110.8 48.2 -64.1 -45.2 21.6 -8.7 5.1 149 169 A K H < S+ 0 0 99 -4,-2.4 -2,-0.2 1,-0.2 6,-0.2 0.875 108.5 54.7 -66.4 -33.6 19.3 -11.1 3.4 150 170 A S H < S+ 0 0 98 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.864 108.8 48.8 -63.0 -35.8 21.9 -11.9 0.7 151 171 A A H < S+ 0 0 12 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.832 128.1 22.6 -73.0 -34.4 24.4 -12.8 3.4 152 172 A Y S >X S- 0 0 3 -4,-1.7 3,-2.2 -5,-0.1 4,-0.6 -0.548 84.0-160.2-133.9 67.9 21.9 -15.1 5.3 153 173 A P T 34 S+ 0 0 90 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.212 76.7 4.6 -57.0 130.6 19.2 -16.2 2.8 154 174 A G T 34 S+ 0 0 92 2,-0.1 -5,-0.1 1,-0.1 -4,-0.1 0.453 117.2 80.4 81.9 -1.1 16.0 -17.4 4.5 155 175 A Q T <4 + 0 0 96 -3,-2.2 2,-0.6 -6,-0.2 -1,-0.1 0.544 60.6 94.0-118.3 -12.2 17.2 -16.5 8.0 156 176 A I < - 0 0 18 -4,-0.6 2,-0.2 -7,-0.1 -2,-0.1 -0.795 52.0-171.2 -92.9 117.9 16.7 -12.8 8.6 157 177 A T > - 0 0 41 -2,-0.6 3,-1.6 1,-0.0 -2,-0.1 -0.507 42.8 -98.7 -93.8 173.7 13.5 -11.8 10.2 158 178 A S T 3 S+ 0 0 85 1,-0.3 53,-0.1 -2,-0.2 -1,-0.0 0.597 122.0 64.8 -66.8 -7.9 12.0 -8.4 10.7 159 179 A N T 3 S+ 0 0 27 48,-0.0 49,-2.6 51,-0.0 2,-0.3 0.173 98.2 66.1 -97.6 15.3 13.4 -8.6 14.3 160 180 A M E < - G 0 207B 4 -3,-1.6 2,-0.3 47,-0.3 47,-0.2 -0.956 54.0-177.2-133.6 151.0 17.0 -8.6 13.0 161 181 A F E - G 0 206B 21 45,-2.0 45,-3.0 -2,-0.3 2,-0.3 -0.983 20.8-129.6-142.0 156.4 19.5 -6.4 11.3 162 182 A e E + G 0 205B 0 -19,-0.3 -19,-2.7 -2,-0.3 2,-0.3 -0.810 24.3 176.4 -99.5 148.4 23.0 -6.7 10.0 163 183 A A E +FG 142 204B 0 41,-1.7 41,-0.9 -2,-0.3 2,-0.4 -0.983 36.8 51.1-144.4 151.4 25.9 -4.3 10.7 164 184AA G S S- 0 0 4 -23,-2.2 2,-0.4 -2,-0.3 7,-0.1 -0.971 84.3 -39.4 131.1-145.3 29.5 -4.5 9.8 165 184 A Y > - 0 0 39 5,-0.6 3,-1.5 -2,-0.4 5,-0.3 -0.982 25.8-156.0-139.8 114.8 31.7 -5.0 6.8 166 185 A L T 3 S+ 0 0 53 -2,-0.4 35,-3.2 1,-0.3 36,-0.2 0.778 95.6 64.7 -62.9 -25.7 31.1 -7.5 4.0 167 186 A E T 3 S- 0 0 144 33,-0.2 -1,-0.3 1,-0.2 33,-0.2 0.642 105.8-132.6 -72.6 -14.7 34.9 -7.4 3.2 168 187 A G S < S+ 0 0 16 -3,-1.5 31,-0.2 31,-0.3 -1,-0.2 -0.166 71.8 99.5 87.6 174.6 35.6 -9.0 6.6 169 188AA G S S+ 0 0 41 29,-2.0 2,-0.4 -3,-0.1 30,-0.1 0.128 78.2 66.6 99.3 -21.4 38.1 -8.0 9.3 170 188 A K + 0 0 90 -5,-0.3 -5,-0.6 29,-0.1 2,-0.3 -0.974 64.8 113.5-138.7 118.9 35.9 -6.0 11.6 171 189 A D B -A 2 0A 5 -169,-2.0 -169,-3.0 -2,-0.4 2,-0.1 -0.989 61.0 -91.8-169.6 165.4 33.0 -7.6 13.6 172 190 A S - 0 0 9 -2,-0.3 26,-0.3 -171,-0.2 2,-0.3 -0.472 48.7-173.9 -81.8 167.0 31.6 -8.6 17.0 173 191 A f > - 0 0 10 -2,-0.1 3,-2.7 24,-0.1 4,-0.5 -0.895 34.3 -41.2-151.1 177.1 32.5 -12.1 18.2 174 192 A Q T 3 S+ 0 0 109 1,-0.3 -51,-2.5 -2,-0.3 -149,-0.1 -0.223 124.6 30.4 -46.3 132.3 32.0 -14.8 20.9 175 193 A G T 3 S+ 0 0 13 -53,-0.3 -54,-0.6 -151,-0.3 -1,-0.3 0.134 103.4 78.5 95.8 -19.6 31.9 -13.2 24.3 176 194 A D X + 0 0 0 -3,-2.7 3,-2.2 -56,-0.2 15,-0.3 0.575 67.1 127.5 -88.2 -15.2 30.4 -9.9 22.9 177 195 A S T 3 S+ 0 0 21 -4,-0.5 -151,-2.9 1,-0.3 15,-0.2 -0.061 70.4 19.9 -42.4 136.0 27.0 -11.7 22.8 178 196 A G T 3 S+ 0 0 0 13,-2.7 -1,-0.3 1,-0.3 -150,-0.2 0.236 98.4 124.4 86.6 -14.5 24.2 -9.7 24.5 179 197 A G < - 0 0 0 -3,-2.2 12,-2.2 1,-0.1 -1,-0.3 -0.119 61.8 -77.2 -80.3 175.9 26.1 -6.4 24.4 180 198 A P E - H 0 190B 0 0, 0.0 -61,-1.2 0, 0.0 2,-0.5 -0.409 21.1-167.4 -81.2 147.8 25.1 -3.1 22.9 181 199 A V E -EH 118 189B 0 8,-2.0 7,-2.0 -63,-0.2 8,-2.0 -0.978 25.2-169.0-120.9 109.5 24.8 -1.7 19.4 182 200 A V E +EH 117 187B 14 -65,-2.4 -65,-2.9 -2,-0.5 2,-0.4 -0.910 10.3 178.8-111.9 127.8 24.3 2.1 20.0 183 201 A d E > S- H 0 186B 2 3,-2.4 3,-1.8 -2,-0.5 -67,-0.1 -0.996 72.1 -11.1-130.2 127.3 23.3 4.4 17.2 184 202 A S T 3 S- 0 0 108 -69,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.888 129.6 -54.2 47.7 45.2 22.7 8.1 17.6 185 203 A G T 3 S+ 0 0 45 1,-0.2 -81,-0.6 -3,-0.1 2,-0.3 0.632 117.0 105.1 70.9 15.5 22.8 7.7 21.4 186 204 A K E < S-cH 104 183B 72 -3,-1.8 -3,-2.4 -83,-0.1 2,-1.1 -0.945 78.4-111.2-127.5 149.5 20.1 5.0 21.5 187 209 A L E + H 0 182B 0 -83,-2.8 -5,-0.2 -2,-0.3 3,-0.1 -0.643 48.5 157.3 -76.7 102.5 20.2 1.2 22.1 188 210 A Q E + 0 0 13 -7,-2.0 21,-1.7 -2,-1.1 22,-0.5 0.673 56.0 24.0-101.9 -23.5 19.3 -0.1 18.6 189 211 A G E -IH 208 181B 0 -8,-2.0 -8,-2.0 19,-0.2 2,-0.4 -0.961 53.8-146.5-142.6 164.0 20.8 -3.6 18.7 190 212 A I E -IH 207 180B 1 17,-0.8 17,-2.1 -2,-0.3 2,-0.3 -0.996 40.5-106.7-126.4 133.1 22.0 -6.5 20.8 191 213 A V E +I 206 0B 5 -12,-2.2 -13,-2.7 -2,-0.4 15,-0.2 -0.421 58.8 153.0 -60.7 118.4 24.9 -8.7 19.7 192 214 A S E - 0 0 6 13,-1.5 2,-0.3 1,-0.3 14,-0.2 0.805 43.5 -43.2-121.2 -63.3 23.0 -11.9 18.6 193 215 A W E +I 205 0B 45 12,-2.2 12,-3.0 2,-0.0 -1,-0.3 -0.914 45.3 150.6-160.5-176.2 24.5 -14.2 16.0 194 216 A G - 0 0 29 -2,-0.3 2,-0.4 10,-0.2 10,-0.1 -0.933 59.1 -68.9 172.8-147.1 26.3 -14.7 12.6 195 217 A S S S- 0 0 51 7,-0.4 4,-0.3 1,-0.4 -2,-0.0 -0.839 91.6 -50.2-135.0 98.7 28.6 -17.2 11.1 196 219 A G S S- 0 0 36 -2,-0.4 2,-0.4 2,-0.1 -1,-0.4 -0.294 86.5 -66.3 63.6-155.7 32.0 -16.9 12.9 197 220 A f S S- 0 0 6 -71,-0.4 -24,-0.1 -3,-0.1 -26,-0.1 -0.995 100.3 -7.6-138.6 129.4 33.5 -13.5 13.2 198 221AA A S S+ 0 0 9 -2,-0.4 -29,-2.0 -26,-0.3 2,-0.2 0.666 84.5 148.6 62.4 24.1 34.9 -11.1 10.7 199 221 A Q > - 0 0 91 3,-0.4 3,-1.7 -4,-0.3 -31,-0.3 -0.566 58.4 -86.9 -84.8 150.1 34.6 -13.5 7.8 200 222 A K T 3 S+ 0 0 142 1,-0.3 -33,-0.2 -33,-0.2 -34,-0.1 -0.277 108.8 2.2 -56.3 135.3 33.9 -12.3 4.3 201 223 A N T 3 S+ 0 0 76 -35,-3.2 -1,-0.3 -36,-0.1 -35,-0.1 0.645 108.5 97.5 63.1 16.2 30.2 -11.8 3.5 202 224 A K < + 0 0 56 -3,-1.7 -3,-0.4 -37,-0.3 -7,-0.4 -0.611 52.9 175.2-132.2 71.2 29.1 -12.9 7.0 203 225 A P - 0 0 4 0, 0.0 -39,-0.2 0, 0.0 -8,-0.1 -0.254 40.6 -79.7 -72.2 167.1 28.5 -9.7 8.9 204 226 A G E -G 163 0B 2 -41,-0.9 -41,-1.7 -10,-0.1 2,-0.4 -0.350 37.8-141.7 -65.7 148.6 27.1 -9.7 12.4 205 227 A V E -GI 162 193B 1 -12,-3.0 -12,-2.2 -43,-0.2 -13,-1.5 -0.939 20.0-166.6-114.4 135.7 23.3 -10.1 13.0 206 228 A Y E -GI 161 191B 1 -45,-3.0 -45,-2.0 -2,-0.4 2,-0.3 -0.914 27.1-108.5-129.5 140.1 21.7 -8.0 15.8 207 229 A T E -GI 160 190B 3 -17,-2.1 2,-1.3 -2,-0.4 -17,-0.8 -0.551 36.5-124.1 -65.7 132.0 18.4 -8.1 17.6 208 230 A K E > - I 0 189B 51 -49,-2.6 3,-1.7 -2,-0.3 4,-0.2 -0.642 27.3-170.4 -84.8 91.4 16.3 -5.1 16.5 209 231 A V G > S+ 0 0 0 -21,-1.7 3,-2.5 -2,-1.3 4,-0.4 0.789 75.0 71.1 -59.4 -32.9 15.6 -3.4 19.8 210 232 A c G > S+ 0 0 20 -22,-0.5 3,-0.8 1,-0.3 4,-0.3 0.825 92.9 58.7 -56.1 -27.5 13.1 -0.9 18.5 211 233 A N G < S+ 0 0 67 -3,-1.7 -1,-0.3 1,-0.2 4,-0.2 0.596 107.5 48.1 -75.1 -9.8 10.6 -3.8 18.0 212 234 A Y G <> S+ 0 0 6 -3,-2.5 4,-2.8 -4,-0.2 -1,-0.2 0.337 75.9 100.8-113.3 2.4 10.8 -4.6 21.7 213 235 A V H <> S+ 0 0 20 -3,-0.8 4,-2.7 -4,-0.4 5,-0.2 0.885 83.5 51.0 -62.5 -36.4 10.3 -1.3 23.4 214 236 A S H > S+ 0 0 75 -4,-0.3 4,-2.6 1,-0.2 5,-0.2 0.946 113.0 46.0 -65.5 -42.9 6.7 -1.9 24.2 215 237 A W H > S+ 0 0 41 -4,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.909 113.4 49.5 -64.6 -42.4 7.5 -5.3 25.8 216 238 A I H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.3 0.956 112.8 47.0 -61.3 -49.4 10.4 -3.8 27.7 217 239 A K H X S+ 0 0 127 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.927 114.7 45.6 -59.8 -43.3 8.3 -0.9 29.0 218 240 A Q H X S+ 0 0 126 -4,-2.6 4,-0.5 -5,-0.2 -1,-0.2 0.911 113.3 50.2 -68.3 -36.9 5.4 -3.2 30.0 219 241 A T H >X S+ 0 0 16 -4,-2.4 3,-1.2 -5,-0.2 4,-0.5 0.935 111.3 47.1 -68.5 -44.1 7.7 -5.7 31.7 220 242 A I H 3< S+ 0 0 47 -4,-2.8 3,-0.4 1,-0.3 -1,-0.2 0.782 108.1 57.7 -69.6 -24.7 9.6 -3.1 33.7 221 243 A A H 3< S+ 0 0 84 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.617 115.4 35.7 -76.8 -9.0 6.3 -1.6 34.8 222 244 A S H << 0 0 99 -3,-1.2 -2,-0.2 -4,-0.5 -1,-0.2 0.274 360.0 360.0-127.2 8.1 5.1 -4.9 36.3 223 245 A N < 0 0 70 -4,-0.5 -154,-0.0 -3,-0.4 0, 0.0 -0.906 360.0 360.0-142.0 360.0 8.2 -6.5 37.7