==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR 14-DEC-10 3PZR . COMPND 2 MOLECULE: ASPARTATE-SEMIALDEHYDE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR A.G.PAVLOVSKY,N.POTENTE,R.E.VIOLA . 742 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34242.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 520 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 9.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 69 9.3 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 54 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 221 29.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.2 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 0 0 2 0 2 0 0 2 7 3 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 4 8 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 . 5 1 0 0 2 0 0 2 2 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 . 2 2 0 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 1 A M 0 0 52 0, 0.0 29,-2.7 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 124.9 -0.5 58.9 21.8 2 2 A R E -a 30 0A 62 27,-0.2 64,-2.7 62,-0.1 65,-1.5 -0.767 360.0-170.1 -87.3 116.1 1.2 60.6 24.7 3 3 A V E -ab 31 67A 0 27,-2.4 29,-2.8 -2,-0.6 2,-0.4 -0.936 13.6-146.7-119.9 122.7 3.7 58.2 26.3 4 4 A G E -ab 32 68A 0 63,-3.1 65,-3.2 -2,-0.5 2,-0.6 -0.696 8.2-154.9 -84.4 134.6 5.6 58.6 29.5 5 5 A L E +ab 33 69A 1 27,-2.9 29,-2.4 -2,-0.4 2,-0.4 -0.957 15.2 179.8-110.8 117.0 9.1 57.2 29.8 6 6 A V E + b 0 70A 2 63,-2.5 65,-3.0 -2,-0.6 66,-0.3 -0.945 67.6 14.7-116.7 137.6 10.3 56.4 33.3 7 7 A G S S+ 0 0 8 -2,-0.4 6,-0.5 27,-0.3 3,-0.4 0.756 77.6 140.7 73.7 26.4 13.7 55.0 34.2 8 8 A W + 0 0 29 26,-0.3 9,-0.3 -3,-0.2 -2,-0.1 0.695 64.8 57.0 -71.3 -21.8 15.0 55.8 30.7 9 9 A R S S+ 0 0 152 4,-0.1 -1,-0.2 5,-0.1 26,-0.0 0.722 92.8 82.4 -86.5 -23.2 18.4 56.9 32.1 10 10 A G S > S- 0 0 41 -3,-0.4 4,-2.5 4,-0.0 5,-0.2 0.102 98.9 -84.1 -74.0-171.2 19.3 53.6 33.8 11 11 A M H > S+ 0 0 51 2,-0.2 4,-1.8 1,-0.2 5,-0.2 0.964 127.4 36.0 -64.7 -56.5 20.8 50.4 32.3 12 12 A V H > S+ 0 0 31 1,-0.2 4,-2.5 59,-0.2 -1,-0.2 0.937 119.6 51.7 -62.1 -46.2 17.6 48.8 31.0 13 13 A G H > S+ 0 0 0 -6,-0.5 4,-2.9 58,-0.3 -1,-0.2 0.864 107.1 52.7 -56.4 -41.4 16.1 52.2 30.1 14 14 A S H X S+ 0 0 48 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.865 109.0 49.0 -66.7 -38.0 19.3 53.1 28.1 15 15 A V H X S+ 0 0 9 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.922 112.1 50.1 -63.8 -44.4 19.1 49.9 26.1 16 16 A L H X S+ 0 0 3 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.932 109.8 49.8 -58.2 -47.7 15.4 50.7 25.5 17 17 A M H X S+ 0 0 5 -4,-2.9 4,-2.3 -9,-0.3 -1,-0.2 0.909 109.8 51.3 -59.2 -44.6 16.2 54.3 24.3 18 18 A Q H X S+ 0 0 120 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.905 112.8 45.3 -57.6 -45.1 18.9 52.9 21.9 19 19 A R H X S+ 0 0 23 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.865 111.2 52.4 -68.7 -38.6 16.5 50.5 20.4 20 20 A M H <>S+ 0 0 0 -4,-2.7 5,-2.3 2,-0.2 6,-0.6 0.863 111.5 47.3 -65.6 -35.6 13.7 53.1 20.2 21 21 A V H ><5S+ 0 0 70 -4,-2.3 3,-0.8 3,-0.2 -2,-0.2 0.935 112.5 49.8 -67.2 -46.8 16.2 55.4 18.3 22 22 A E H 3<5S+ 0 0 125 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.868 118.5 37.5 -58.0 -41.7 17.3 52.5 16.0 23 23 A E T 3<5S- 0 0 80 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.403 107.6-123.9 -94.5 0.4 13.7 51.6 15.1 24 24 A R T X 5 + 0 0 89 -3,-0.8 3,-1.1 -4,-0.4 4,-0.3 0.853 53.5 156.9 56.5 41.9 12.5 55.3 15.1 25 25 A D G > < + 0 0 0 -5,-2.3 3,-1.5 1,-0.2 4,-0.3 0.764 61.8 68.9 -64.2 -28.4 9.8 54.5 17.6 26 26 A F G > S+ 0 0 7 -6,-0.6 3,-0.6 1,-0.3 -1,-0.2 0.698 85.6 68.5 -70.0 -19.1 9.6 58.2 18.7 27 27 A D G < S+ 0 0 73 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.739 100.5 50.9 -62.9 -24.0 8.1 59.1 15.3 28 28 A L G < S+ 0 0 83 -3,-1.5 2,-0.3 -4,-0.3 -1,-0.2 0.561 112.1 41.7 -94.3 -11.9 5.0 57.2 16.5 29 29 A I S < S- 0 0 5 -3,-0.6 -27,-0.2 -4,-0.3 0, 0.0 -0.842 72.9-119.3-134.9 163.4 4.5 58.8 19.9 30 30 A E E -a 2 0A 115 -29,-2.7 -27,-2.4 -2,-0.3 2,-0.2 -0.911 45.4-149.2 -99.1 99.5 4.5 62.1 21.8 31 31 A P E -a 3 0A 8 0, 0.0 2,-0.4 0, 0.0 -27,-0.2 -0.498 17.5-171.1 -79.6 140.2 7.2 61.2 24.4 32 32 A V E -a 4 0A 7 -29,-2.8 -27,-2.9 -2,-0.2 2,-0.3 -0.984 14.9-148.4-127.8 118.3 7.1 62.6 27.9 33 33 A F E -a 5 0A 1 -2,-0.4 21,-2.8 17,-0.3 2,-0.3 -0.701 10.6-161.0 -96.5 138.4 10.3 62.0 29.9 34 34 A F E -f 54 0B 3 -29,-2.4 -26,-0.3 -2,-0.3 2,-0.3 -0.753 7.8-176.7-116.6 160.6 10.3 61.6 33.7 35 35 A S E -f 55 0B 11 19,-2.5 21,-2.5 -2,-0.3 22,-0.3 -0.973 28.6-163.5-151.1 159.0 12.9 61.8 36.4 36 36 A T S S+ 0 0 65 -2,-0.3 -1,-0.1 19,-0.2 19,-0.1 0.531 99.6 28.8-113.0 -20.6 13.6 61.4 40.1 37 37 A S S S+ 0 0 79 1,-0.1 18,-0.1 0, 0.0 -2,-0.0 0.547 124.8 39.0-120.3 -14.6 16.9 63.3 40.3 38 38 A Q S > S+ 0 0 77 16,-0.1 3,-1.6 3,-0.1 15,-0.3 -0.104 72.5 165.5-130.5 35.8 16.8 65.9 37.5 39 39 A I T 3 + 0 0 81 1,-0.2 15,-0.2 13,-0.1 16,-0.1 -0.302 65.6 19.7 -58.7 130.1 13.2 67.1 37.6 40 40 A G T 3 S+ 0 0 48 13,-2.7 -1,-0.2 1,-0.3 14,-0.1 0.393 94.6 108.3 96.1 -2.1 12.6 70.4 35.6 41 41 A V S < S- 0 0 62 -3,-1.6 12,-3.1 1,-0.1 -1,-0.3 -0.674 84.7 -66.5-100.8 162.4 15.6 70.4 33.3 42 42 A P B -G 52 0C 97 0, 0.0 10,-0.3 0, 0.0 -1,-0.1 -0.172 54.1-122.2 -51.8 134.0 15.4 69.7 29.5 43 43 A A - 0 0 14 8,-3.2 8,-0.2 1,-0.1 7,-0.1 -0.311 39.6 -83.7 -68.7 157.5 14.4 66.2 28.6 44 44 A P - 0 0 26 0, 0.0 2,-0.8 0, 0.0 6,-0.3 -0.316 37.8-129.2 -63.9 148.2 16.8 64.1 26.4 45 45 A N + 0 0 31 4,-0.1 4,-0.1 1,-0.1 0, 0.0 -0.865 34.6 165.6-102.9 100.4 16.5 64.6 22.7 46 46 A F S S- 0 0 60 -2,-0.8 -20,-0.2 2,-0.6 -1,-0.1 -0.195 86.3 -56.9-102.5 38.9 16.2 61.2 21.0 47 47 A G S S+ 0 0 56 1,-0.2 2,-0.4 348,-0.1 -2,-0.1 -0.007 127.3 70.1 111.7 -25.7 15.1 62.8 17.7 48 48 A K S S- 0 0 77 -4,-0.1 2,-0.8 2,-0.0 -2,-0.6 -0.960 81.6-120.5-127.4 140.6 12.1 64.7 19.2 49 49 A D + 0 0 136 -2,-0.4 -4,-0.1 -4,-0.1 0, 0.0 -0.727 31.0 175.9 -81.4 112.9 12.0 67.7 21.5 50 50 A A - 0 0 19 -2,-0.8 2,-0.3 -6,-0.3 -17,-0.3 0.270 31.9-135.1-103.5 9.0 10.0 66.5 24.6 51 51 A G - 0 0 26 -8,-0.2 -8,-3.2 -19,-0.1 -1,-0.3 -0.583 57.1 -2.9 77.8-129.4 10.4 69.7 26.7 52 52 A M B S-G 42 0C 98 -2,-0.3 2,-0.4 -10,-0.3 -19,-0.3 -0.635 72.8 -99.4-104.0 155.3 11.3 69.3 30.4 53 53 A L - 0 0 5 -12,-3.1 -13,-2.7 -15,-0.3 -19,-0.2 -0.590 43.7-147.0 -69.7 126.4 11.8 66.3 32.7 54 54 A H E -f 34 0B 61 -21,-2.8 -19,-2.5 -2,-0.4 2,-0.6 -0.523 25.4 -88.4 -94.9 163.7 8.7 65.7 34.7 55 55 A D E > -f 35 0B 54 -21,-0.2 3,-1.4 -2,-0.2 7,-0.2 -0.622 28.4-153.9 -76.2 114.7 8.4 64.4 38.2 56 56 A A T 3 S+ 0 0 0 -21,-2.5 -1,-0.2 -2,-0.6 -20,-0.1 0.739 96.5 46.6 -59.9 -25.9 8.2 60.6 38.2 57 57 A F T 3 S+ 0 0 98 -22,-0.3 2,-1.0 4,-0.0 -1,-0.3 0.468 82.7 107.9 -96.9 -4.0 6.3 60.6 41.5 58 58 A D X> - 0 0 59 -3,-1.4 4,-2.1 1,-0.2 3,-0.8 -0.659 49.2-169.8 -78.8 102.1 3.8 63.3 40.5 59 59 A I H 3> S+ 0 0 35 -2,-1.0 4,-2.5 1,-0.2 -1,-0.2 0.840 84.6 60.3 -61.1 -34.6 0.5 61.4 40.0 60 60 A E H 34 S+ 0 0 108 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.803 108.1 44.5 -64.6 -30.6 -1.1 64.5 38.4 61 61 A S H X4 S+ 0 0 23 -3,-0.8 3,-1.1 -6,-0.2 -2,-0.2 0.915 114.1 47.9 -75.9 -48.2 1.6 64.5 35.7 62 62 A L H >< S+ 0 0 0 -4,-2.1 3,-1.9 1,-0.2 -2,-0.2 0.852 102.1 65.8 -60.1 -36.8 1.3 60.7 35.0 63 63 A K T 3< S+ 0 0 76 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.729 93.2 61.0 -58.0 -25.7 -2.5 61.0 34.9 64 64 A Q T < S+ 0 0 123 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.500 88.4 95.8 -84.4 -4.2 -2.3 63.0 31.8 65 65 A L < - 0 0 6 -3,-1.9 -62,-0.2 -4,-0.2 26,-0.2 -0.474 64.3-149.1 -86.7 156.7 -0.6 60.3 29.8 66 66 A D S S+ 0 0 83 -64,-2.7 26,-2.2 1,-0.3 2,-0.3 0.667 85.6 4.5 -89.6 -24.9 -2.1 57.7 27.5 67 67 A A E -bc 3 92A 0 -65,-1.5 -63,-3.1 24,-0.3 2,-0.4 -0.989 60.2-147.5-156.2 155.2 0.6 55.2 28.4 68 68 A V E -bc 4 93A 0 24,-3.2 26,-3.2 -2,-0.3 2,-0.5 -0.995 3.8-167.3-124.9 132.7 3.7 54.7 30.6 69 69 A I E -bc 5 94A 2 -65,-3.2 -63,-2.5 -2,-0.4 2,-0.5 -0.979 21.6-172.6-114.0 115.1 6.8 52.7 29.7 70 70 A T E +bc 6 95A 0 24,-2.8 26,-2.3 -2,-0.5 27,-0.4 -0.932 34.5 161.2-120.6 128.1 8.8 52.2 32.9 71 71 A C + 0 0 22 -65,-3.0 -58,-0.3 -2,-0.5 -64,-0.2 0.066 55.8 106.2-115.9 17.8 12.2 50.7 33.5 72 72 A Q S S- 0 0 77 -66,-0.3 2,-0.2 1,-0.2 3,-0.1 0.830 80.0-116.7 -71.8 -36.1 12.4 52.4 36.9 73 73 A G > - 0 0 26 1,-0.1 4,-1.9 2,-0.1 3,-0.3 -0.508 29.9 -59.4 122.4 173.0 11.9 49.2 39.0 74 74 A G H > S+ 0 0 24 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.840 123.1 56.3 -60.3 -42.6 9.6 47.4 41.5 75 75 A S H > S+ 0 0 101 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.897 109.8 47.7 -57.6 -42.4 9.8 50.0 44.3 76 76 A Y H > S+ 0 0 8 -3,-0.3 4,-2.5 2,-0.2 5,-0.3 0.926 111.8 48.2 -65.1 -47.8 8.6 52.7 41.9 77 77 A T H X S+ 0 0 0 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.912 109.1 54.3 -60.6 -44.1 5.7 50.6 40.5 78 78 A E H < S+ 0 0 130 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.862 115.3 40.3 -56.4 -39.1 4.6 49.6 44.0 79 79 A K H < S+ 0 0 150 -4,-1.5 4,-0.4 -5,-0.2 -2,-0.2 0.890 127.4 27.8 -76.8 -41.7 4.4 53.3 44.9 80 80 A V H X S+ 0 0 1 -4,-2.5 4,-2.3 2,-0.1 -3,-0.2 0.876 107.3 62.7 -96.9 -43.5 2.9 54.8 41.8 81 81 A Y H X S+ 0 0 14 -4,-2.0 4,-2.6 -5,-0.3 5,-0.3 0.902 103.2 47.7 -58.2 -51.1 0.8 52.2 40.0 82 82 A P H > S+ 0 0 55 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.901 114.5 48.0 -58.4 -40.1 -1.9 51.6 42.7 83 83 A A H > S+ 0 0 35 -4,-0.4 4,-1.5 2,-0.2 -2,-0.2 0.874 111.1 51.7 -66.0 -38.9 -2.4 55.4 43.1 84 84 A L H <>S+ 0 0 0 -4,-2.3 5,-1.9 2,-0.2 3,-0.2 0.950 113.1 42.8 -63.3 -50.4 -2.6 55.9 39.3 85 85 A R H ><5S+ 0 0 45 -4,-2.6 3,-1.6 1,-0.2 -2,-0.2 0.885 111.9 54.8 -64.0 -40.0 -5.3 53.2 38.9 86 86 A Q H 3<5S+ 0 0 166 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.807 100.8 60.3 -62.8 -31.5 -7.2 54.5 42.0 87 87 A A T 3<5S- 0 0 50 -4,-1.5 -1,-0.3 -3,-0.2 -2,-0.2 0.493 126.1-102.9 -73.7 -4.3 -7.3 57.9 40.4 88 88 A G T < 5 + 0 0 41 -3,-1.6 2,-0.4 1,-0.3 -3,-0.2 0.593 65.1 160.0 91.6 13.8 -9.2 56.4 37.5 89 89 A W < + 0 0 15 -5,-1.9 -1,-0.3 -6,-0.2 -25,-0.1 -0.562 16.9 179.6 -71.6 124.7 -6.3 56.3 35.1 90 90 A K + 0 0 149 -2,-0.4 -1,-0.1 -27,-0.2 3,-0.1 0.104 36.7 126.6-112.9 19.2 -7.1 53.8 32.3 91 91 A G - 0 0 8 -26,-0.2 2,-0.4 1,-0.1 -24,-0.3 -0.133 69.7 -84.9 -74.8 171.5 -3.8 54.2 30.3 92 92 A Y E -c 67 0A 20 -26,-2.2 -24,-3.2 36,-0.1 2,-0.6 -0.667 36.0-160.5 -81.5 125.7 -1.4 51.5 29.2 93 93 A W E -cd 68 128A 0 34,-3.2 36,-2.6 -2,-0.4 2,-0.6 -0.934 9.1-176.3-109.2 108.5 1.2 50.6 31.8 94 94 A I E -cd 69 129A 0 -26,-3.2 -24,-2.8 -2,-0.6 2,-0.4 -0.942 14.5-178.3-110.2 119.2 4.2 48.8 30.2 95 95 A D E -cd 70 130A 0 34,-2.0 36,-2.7 -2,-0.6 -24,-0.2 -0.950 38.3-166.1-134.8 133.3 6.6 47.7 32.8 96 96 A A + 0 0 25 -26,-2.3 -25,-0.1 -2,-0.4 -1,-0.1 0.734 69.6 98.6 -80.4 -25.8 10.0 45.9 33.0 97 97 A A S S- 0 0 11 -27,-0.4 3,-0.4 -24,-0.1 4,-0.2 -0.220 75.9-131.3 -70.6 153.0 9.6 45.3 36.8 98 98 A S S > S+ 0 0 39 1,-0.2 3,-1.4 2,-0.1 4,-0.4 0.635 82.0 98.7 -74.3 -16.1 8.4 42.0 38.3 99 99 A T T 3 S+ 0 0 47 1,-0.3 3,-0.3 2,-0.1 -1,-0.2 0.806 91.2 26.2 -43.5 -54.2 5.8 43.7 40.5 100 100 A L T > S+ 0 0 18 -3,-0.4 3,-1.6 1,-0.2 -1,-0.3 0.364 87.9 107.0 -99.7 3.1 2.6 43.2 38.5 101 101 A R T < S+ 0 0 15 -3,-1.4 -1,-0.2 1,-0.3 -2,-0.1 0.863 86.7 38.3 -50.7 -46.4 3.5 40.1 36.5 102 102 A M T 3 S+ 0 0 78 -4,-0.4 2,-0.3 -3,-0.3 -1,-0.3 0.304 87.4 118.5 -95.7 8.1 1.2 37.7 38.5 103 103 A D X - 0 0 65 -3,-1.6 3,-2.1 1,-0.1 -3,-0.0 -0.586 69.3-129.9 -73.7 134.3 -1.7 40.2 38.9 104 104 A K T 3 S+ 0 0 199 -2,-0.3 -1,-0.1 1,-0.3 -3,-0.0 0.750 107.3 54.5 -57.9 -27.3 -4.9 39.0 37.2 105 105 A E T 3 S+ 0 0 120 -5,-0.1 23,-0.7 21,-0.0 22,-0.5 0.501 99.4 81.0 -84.5 -5.2 -5.3 42.3 35.4 106 106 A A E < -e 128 0A 4 -3,-2.1 2,-0.4 -6,-0.2 23,-0.2 -0.778 63.4-151.8-106.4 146.6 -1.9 42.1 33.9 107 107 A I E -e 129 0A 18 21,-2.5 23,-2.7 -2,-0.3 2,-0.6 -0.958 19.3-131.1-110.3 133.0 -0.5 40.2 30.8 108 108 A I E -e 130 0A 0 -2,-0.4 2,-0.6 21,-0.2 23,-0.2 -0.768 31.5-138.8 -80.8 122.5 3.1 39.1 30.7 109 109 A T E +e 131 0A 0 21,-2.3 23,-0.5 -2,-0.6 253,-0.1 -0.765 50.7 134.7 -99.6 117.1 4.3 40.3 27.3 110 110 A L >> - 0 0 0 -2,-0.6 3,-2.6 21,-0.1 4,-2.1 -0.518 29.8-172.9-150.0 74.9 6.5 38.2 25.1 111 111 A D H 3> S+ 0 0 10 1,-0.3 4,-1.6 2,-0.2 5,-0.2 0.690 76.6 62.8 -56.4 -32.3 4.8 38.5 21.7 112 112 A P H 34 S+ 0 0 22 0, 0.0 -1,-0.3 0, 0.0 0, 0.0 0.796 121.3 29.2 -62.4 -20.2 6.9 36.0 19.6 113 113 A V H <4 S+ 0 0 29 -3,-2.6 -2,-0.2 2,-0.0 3,-0.2 0.805 138.3 20.0 -99.6 -42.8 5.4 33.5 22.0 114 114 A N H X + 0 0 9 -4,-2.1 4,-2.1 1,-0.1 3,-0.4 -0.047 69.4 133.9-127.3 35.6 2.1 35.0 23.1 115 115 A L H X S+ 0 0 71 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.886 77.7 54.0 -50.1 -46.4 1.0 37.6 20.5 116 116 A K H > S+ 0 0 179 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.887 108.0 49.8 -58.5 -41.3 -2.6 36.1 20.4 117 117 A Q H > S+ 0 0 56 -3,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.893 112.2 48.2 -62.8 -42.3 -2.9 36.5 24.2 118 118 A I H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.931 112.3 48.1 -63.5 -47.9 -1.7 40.1 24.0 119 119 A L H X S+ 0 0 44 -4,-3.0 4,-2.4 1,-0.2 -2,-0.2 0.906 110.8 51.3 -60.1 -43.7 -4.1 40.9 21.1 120 120 A H H X S+ 0 0 114 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.897 110.1 50.4 -60.3 -42.5 -7.0 39.3 23.1 121 121 A G H <>S+ 0 0 1 -4,-2.1 5,-3.2 2,-0.2 4,-0.4 0.911 109.3 49.9 -60.4 -46.5 -6.1 41.4 26.1 122 122 A I H ><5S+ 0 0 12 -4,-2.4 3,-0.9 1,-0.2 -2,-0.2 0.928 113.0 47.6 -58.7 -46.0 -6.0 44.7 24.1 123 123 A H H 3<5S+ 0 0 109 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.842 115.4 44.6 -62.0 -37.2 -9.4 43.8 22.6 124 124 A H T 3<5S- 0 0 136 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.164 125.3 -88.5-105.2 16.1 -11.0 43.0 26.0 125 125 A G T < 5 + 0 0 46 -3,-0.9 2,-0.3 -4,-0.4 -3,-0.2 0.577 66.3 154.8 98.2 12.6 -9.6 45.9 28.1 126 126 A T < + 0 0 30 -5,-3.2 -1,-0.3 -6,-0.2 -20,-0.1 -0.578 9.6 171.8 -71.1 131.0 -6.3 44.8 29.5 127 127 A K + 0 0 64 -22,-0.5 -34,-3.2 -2,-0.3 2,-0.5 0.347 53.6 76.9-121.8 0.3 -4.2 47.9 30.2 128 128 A T E +de 93 106A 2 -23,-0.7 -21,-2.5 -36,-0.2 2,-0.4 -0.964 50.5 174.5-124.5 119.0 -1.2 46.4 32.0 129 129 A F E -de 94 107A 0 -36,-2.6 -34,-2.0 -2,-0.5 2,-0.4 -0.987 8.9-170.9-129.1 121.9 1.6 44.6 30.1 130 130 A V E -de 95 108A 0 -23,-2.7 -21,-2.3 -2,-0.4 -34,-0.2 -0.935 22.6-123.3-123.8 132.3 4.7 43.4 31.9 131 131 A G E - e 0 109A 4 -36,-2.7 -21,-0.1 -2,-0.4 -30,-0.1 -0.447 35.0-121.5 -67.5 142.8 7.9 42.0 30.7 132 132 A G - 0 0 5 -23,-0.5 -1,-0.1 1,-0.2 2,-0.0 -0.266 41.7 -69.4 -78.5 170.4 8.8 38.5 32.1 133 133 A N > - 0 0 4 1,-0.1 4,-2.5 110,-0.1 3,-0.4 -0.376 49.1-117.4 -58.1 138.2 11.9 37.6 34.0 134 134 A a H > S+ 0 0 3 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.848 113.7 50.4 -49.6 -42.9 14.9 37.6 31.8 135 135 A T H > S+ 0 0 4 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.905 111.7 46.8 -63.8 -44.6 15.5 33.9 32.2 136 136 A V H > S+ 0 0 1 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.924 114.2 47.4 -62.1 -48.9 11.9 32.9 31.4 137 137 A S H X S+ 0 0 1 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.910 113.0 47.5 -61.5 -46.2 11.7 35.1 28.3 138 138 A L H X S+ 0 0 2 -4,-2.3 4,-1.1 -5,-0.3 -1,-0.2 0.855 111.9 50.6 -66.5 -35.9 15.1 33.9 26.9 139 139 A M H X S+ 0 0 2 -4,-1.9 4,-2.5 -5,-0.2 3,-0.3 0.927 112.3 46.1 -65.4 -46.6 14.2 30.3 27.5 140 140 A L H X S+ 0 0 0 -4,-2.3 4,-1.5 1,-0.2 -2,-0.2 0.808 106.6 58.0 -69.6 -31.8 10.8 30.6 25.8 141 141 A M H < S+ 0 0 0 -4,-2.1 -1,-0.2 -5,-0.2 161,-0.2 0.834 115.1 39.6 -63.3 -31.5 12.4 32.5 22.8 142 142 A A H < S+ 0 0 1 -4,-1.1 3,-0.3 -3,-0.3 -2,-0.2 0.878 128.4 28.8 -81.7 -41.9 14.6 29.4 22.4 143 143 A L H >X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 3,-1.2 0.226 78.8 116.2-112.3 12.3 12.0 26.7 23.1 144 144 A G H 3X S+ 0 0 1 -4,-1.5 4,-2.2 1,-0.3 5,-0.2 0.814 73.3 60.9 -48.7 -38.6 8.7 28.3 22.0 145 145 A G H 3> S+ 0 0 0 -3,-0.3 4,-0.6 150,-0.2 -1,-0.3 0.825 107.9 42.7 -61.9 -36.3 8.3 25.7 19.2 146 146 A L H <4>S+ 0 0 0 -3,-1.2 5,-1.8 2,-0.2 3,-0.4 0.896 114.8 49.0 -75.2 -44.3 8.2 22.8 21.7 147 147 A Y H ><5S+ 0 0 9 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.811 105.3 56.6 -68.7 -33.4 5.9 24.5 24.2 148 148 A E H 3<5S+ 0 0 117 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.774 105.2 52.3 -71.7 -25.9 3.3 25.7 21.7 149 149 A R T 3<5S- 0 0 117 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.305 112.4-122.7 -88.9 7.5 2.8 22.1 20.6 150 150 A G T < 5S+ 0 0 39 -3,-1.2 -3,-0.2 1,-0.1 -2,-0.1 0.798 71.2 133.0 57.1 35.0 2.2 21.1 24.2 151 151 A L < + 0 0 13 -5,-1.8 132,-2.6 131,-0.1 2,-0.6 0.635 35.9 97.2 -91.7 -16.0 5.1 18.6 24.0 152 152 A V E +H 282 0D 2 -6,-0.4 130,-0.2 130,-0.2 3,-0.1 -0.662 40.2 176.3 -84.3 118.2 6.9 19.5 27.3 153 153 A E E S- 0 0 81 128,-2.9 2,-0.3 -2,-0.6 -1,-0.2 0.888 72.6 -27.5 -80.2 -48.9 6.1 17.3 30.3 154 154 A W E -H 281 0D 79 127,-1.2 127,-2.4 105,-0.2 -1,-0.4 -0.968 58.2-146.4-158.6 165.4 8.6 19.0 32.5 155 155 A M E -Hi 280 261D 2 105,-2.2 107,-1.9 -2,-0.3 2,-0.5 -0.986 3.0-156.0-143.5 130.4 11.9 20.9 32.3 156 156 A S E -Hi 279 262D 32 123,-2.7 123,-2.5 -2,-0.4 2,-0.5 -0.917 18.6-163.9-100.3 127.7 14.9 21.2 34.5 157 157 A A E -H 278 0D 9 105,-2.7 2,-0.6 -2,-0.5 107,-0.3 -0.945 13.4-175.7-121.7 114.2 16.9 24.5 34.0 158 158 A M E -H 277 0D 82 119,-2.6 119,-3.1 -2,-0.5 107,-0.2 -0.941 25.3-155.2-106.2 115.9 20.4 25.0 35.2 159 159 A T E -H 276 0D 5 105,-2.1 107,-0.5 -2,-0.6 2,-0.4 -0.534 26.9-158.7-103.1 160.0 21.4 28.6 34.4 160 160 A Y E -H 275 0D 98 115,-3.3 115,-2.6 -2,-0.2 2,-0.4 -0.872 30.1-166.9-131.7 89.9 24.6 30.6 33.8 161 161 A Q B -m 267 0E 0 105,-3.5 107,-2.6 -2,-0.4 109,-0.3 -0.719 13.3-127.3-100.6 131.4 23.5 34.1 34.5 162 162 A A > - 0 0 0 -2,-0.4 3,-1.2 105,-0.2 4,-0.3 -0.203 24.0-112.3 -70.3 159.9 25.5 37.3 33.7 163 163 A A G >> S+ 0 0 0 107,-2.9 3,-1.5 1,-0.2 4,-0.9 0.768 109.3 74.0 -62.2 -29.6 26.4 40.0 36.1 164 164 A S G 34 S+ 0 0 2 107,-1.8 3,-0.4 106,-0.3 -1,-0.2 0.802 84.6 65.7 -55.5 -34.5 24.1 42.5 34.3 165 165 A G G <4 S+ 0 0 18 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.789 102.5 47.5 -58.4 -30.4 21.1 40.7 35.8 166 166 A A T <4 S- 0 0 42 -3,-1.5 -1,-0.2 -4,-0.3 -2,-0.2 0.711 126.7 -84.8 -84.9 -24.3 22.2 41.9 39.2 167 167 A G X - 0 0 21 -4,-0.9 4,-1.7 -3,-0.4 -1,-0.3 -0.620 37.6 -74.8 139.0 167.0 22.8 45.5 38.0 168 168 A A H > S+ 0 0 44 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.871 126.4 52.1 -59.0 -42.0 25.1 48.0 36.3 169 169 A Q H > S+ 0 0 108 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.836 106.8 54.4 -65.4 -33.1 27.3 48.3 39.5 170 170 A N H > S+ 0 0 21 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.866 107.7 49.4 -68.0 -37.5 27.6 44.5 39.6 171 171 A M H X S+ 0 0 31 -4,-1.7 4,-2.0 -8,-0.2 -2,-0.2 0.927 111.1 49.6 -63.0 -46.6 28.9 44.4 36.0 172 172 A R H X S+ 0 0 159 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.908 110.6 50.9 -58.7 -42.6 31.4 47.1 36.9 173 173 A E H X S+ 0 0 13 -4,-2.3 4,-2.9 2,-0.2 -1,-0.2 0.893 106.1 55.0 -63.0 -42.3 32.4 45.1 39.9 174 174 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.939 111.0 44.4 -55.7 -49.8 32.9 41.9 37.8 175 175 A I H X S+ 0 0 90 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.906 113.0 50.9 -63.7 -43.5 35.3 43.7 35.5 176 176 A S H X S+ 0 0 68 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.901 109.0 52.1 -59.8 -42.6 37.2 45.4 38.4 177 177 A Q H X S+ 0 0 0 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.905 107.3 52.4 -58.7 -44.6 37.5 41.9 40.0 178 178 A M H X S+ 0 0 86 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.918 109.4 50.3 -56.5 -45.2 39.0 40.6 36.8 179 179 A G H X S+ 0 0 33 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.901 109.3 49.7 -59.2 -45.3 41.5 43.5 36.8 180 180 A V H X S+ 0 0 41 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.888 109.6 52.4 -63.8 -41.1 42.5 42.8 40.4 181 181 A I H X S+ 0 0 29 -4,-2.4 4,-0.6 2,-0.2 3,-0.4 0.962 113.4 42.7 -57.3 -53.8 43.0 39.0 39.7 182 182 A N H >X S+ 0 0 80 -4,-2.2 3,-1.2 1,-0.2 4,-0.8 0.899 109.0 58.1 -62.3 -43.6 45.3 39.8 36.7 183 183 A D H >< S+ 0 0 114 -4,-2.7 3,-0.5 1,-0.2 4,-0.3 0.852 100.5 58.6 -52.0 -39.2 47.3 42.6 38.5 184 184 A A H 3< S+ 0 0 32 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.725 122.3 21.3 -67.6 -24.1 48.2 40.1 41.3 185 185 A V H S+ 0 0 91 -4,-0.3 4,-0.6 2,-0.2 -1,-0.2 0.931 112.6 42.9 -63.1 -50.0 54.6 39.5 36.4 188 188 A E H 4 S+ 0 0 38 1,-0.2 6,-0.4 2,-0.2 3,-0.3 0.806 110.3 57.9 -70.2 -29.1 54.5 35.7 36.6 189 189 A L H < S+ 0 0 94 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.877 104.8 51.2 -63.0 -38.5 52.1 35.6 33.6 190 190 A A H < S+ 0 0 83 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.629 98.4 78.3 -74.4 -15.4 54.7 37.4 31.5 191 191 A N >< - 0 0 77 -4,-0.6 3,-1.6 -3,-0.3 -1,-0.1 -0.870 66.2-162.1 -98.8 108.8 57.3 34.9 32.6 192 192 A P T 3 S+ 0 0 131 0, 0.0 -1,-0.1 0, 0.0 -4,-0.0 0.745 90.1 56.3 -59.9 -25.5 57.0 31.6 30.6 193 193 A A T 3 S+ 0 0 90 -3,-0.1 -5,-0.1 2,-0.1 -3,-0.0 0.517 81.6 117.7 -85.8 -7.6 59.0 29.7 33.2 194 194 A S S < S- 0 0 33 -3,-1.6 2,-0.4 -6,-0.4 3,-0.0 -0.227 70.6-107.3 -64.2 151.3 56.7 30.6 36.1 195 195 A S > - 0 0 50 1,-0.1 4,-2.2 2,-0.0 3,-0.2 -0.639 11.1-145.0 -83.6 131.1 54.9 27.9 38.0 196 196 A I H > S+ 0 0 126 -2,-0.4 4,-3.0 1,-0.2 5,-0.1 0.821 103.4 56.0 -61.5 -30.7 51.1 27.6 37.6 197 197 A L H > S+ 0 0 124 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.858 106.7 48.7 -72.5 -34.0 50.9 26.6 41.2 198 198 A D H > S+ 0 0 97 2,-0.2 4,-1.9 -3,-0.2 -2,-0.2 0.920 114.1 46.6 -65.1 -46.0 52.6 29.8 42.3 199 199 A I H X S+ 0 0 18 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.941 113.6 48.7 -60.0 -48.7 50.2 31.7 40.0 200 200 A D H X S+ 0 0 96 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.901 108.0 54.3 -59.0 -45.1 47.2 29.8 41.4 201 201 A K H X S+ 0 0 123 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.906 112.0 44.0 -55.6 -45.6 48.3 30.4 45.0 202 202 A K H X S+ 0 0 93 -4,-1.9 4,-2.7 2,-0.2 -1,-0.2 0.884 112.4 51.5 -70.5 -39.9 48.4 34.2 44.4 203 203 A V H X S+ 0 0 28 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.918 112.1 47.1 -61.2 -45.0 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3,-0.4 0.899 115.4 45.7 -73.2 -43.1 53.2 70.4 11.2 520 147 B Y H ><5S+ 0 0 12 -4,-1.9 3,-1.3 1,-0.2 -2,-0.2 0.793 105.2 60.5 -71.5 -30.1 51.8 72.6 8.4 521 148 B E H 3<5S+ 0 0 110 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.745 106.3 47.8 -70.6 -22.8 50.4 75.2 10.7 522 149 B R T 3<5S- 0 0 116 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.228 111.4-122.9 -98.8 10.8 53.9 75.9 12.0 523 150 B G T < 5S+ 0 0 44 -3,-1.3 -3,-0.2 1,-0.1 -2,-0.1 0.742 70.7 132.7 56.0 30.3 55.3 76.1 8.4 524 151 B L < + 0 0 13 -5,-1.8 132,-2.8 131,-0.1 2,-0.6 0.611 36.2 97.8 -88.2 -14.5 57.8 73.3 9.1 525 152 B V E +W 655 0J 3 -6,-0.4 130,-0.2 130,-0.2 3,-0.1 -0.674 39.5 174.8 -84.7 118.8 57.1 71.2 6.0 526 153 B E E S- 0 0 77 128,-3.0 2,-0.3 -2,-0.6 129,-0.2 0.879 71.8 -25.2 -84.2 -48.1 59.6 71.7 3.2 527 154 B W E -W 654 0J 79 127,-1.3 127,-2.1 105,-0.2 -1,-0.4 -0.969 58.6-147.4-156.4 168.0 58.2 68.9 1.0 528 155 B M E -Wx 653 634J 3 105,-2.2 107,-2.0 -2,-0.3 2,-0.5 -0.979 3.8-156.5-146.3 129.9 56.2 65.7 1.3 529 156 B S E -Wx 652 635J 31 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-4.7 550 177 B Q H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.918 107.4 53.3 -57.4 -45.8 36.0 39.3 -5.9 551 178 B M H X S+ 0 0 87 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.912 109.4 49.4 -54.0 -46.1 37.0 38.1 -2.3 552 179 B G H X S+ 0 0 31 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.897 109.1 50.8 -60.1 -44.2 34.2 35.6 -2.4 553 180 B V H X S+ 0 0 40 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.888 110.2 50.5 -64.4 -41.2 35.2 34.2 -5.8 554 181 B I H X S+ 0 0 29 -4,-2.4 4,-0.7 2,-0.2 3,-0.4 0.958 114.2 42.9 -59.1 -54.3 38.8 33.8 -4.6 555 182 B N H >X S+ 0 0 79 -4,-2.3 3,-1.2 1,-0.2 4,-0.8 0.895 109.4 57.8 -61.1 -42.4 37.8 31.9 -1.5 556 183 B D H 3< S+ 0 0 114 -4,-2.7 3,-0.4 1,-0.3 4,-0.3 0.836 100.7 58.5 -56.2 -36.3 35.2 29.8 -3.3 557 184 B A H 3< S+ 0 0 34 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.742 121.7 22.7 -67.1 -25.7 37.9 28.5 -5.7 558 185 B V H S+ 0 0 92 -4,-0.3 4,-0.7 1,-0.2 -1,-0.2 0.932 112.8 41.7 -61.1 -51.0 37.9 22.7 -0.2 561 188 B E H 4 S+ 0 0 34 1,-0.2 6,-0.4 2,-0.2 3,-0.3 0.805 109.8 58.6 -70.3 -30.0 41.7 22.7 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