==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 28-JAN-11 2Y76 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.M.OTERO,A.L.LLAMAS-SAIZ,G.C.FOX,L.TIZON,V.F.V.PRAZERES,H.L . 136 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7097.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 102 75.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 . 10 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 20 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 0 1 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 2 A E 0 0 222 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -66.4 -11.7 33.6 13.7 2 3 A L + 0 0 84 37,-0.1 38,-2.5 62,-0.0 2,-0.4 0.835 360.0 88.2 -77.6 -38.7 -12.7 30.1 14.8 3 4 A I E +a 40 0A 59 36,-0.2 2,-0.4 38,-0.1 38,-0.2 -0.516 42.7 175.4 -84.3 125.7 -9.8 27.7 14.3 4 5 A V E -a 41 0A 1 36,-3.0 38,-2.6 -2,-0.4 2,-0.5 -0.993 19.2-146.9-119.2 129.1 -7.0 27.2 16.9 5 6 A N E -ab 42 66A 22 60,-1.9 62,-2.6 -2,-0.4 2,-0.6 -0.845 8.4-164.6 -94.7 123.2 -4.3 24.6 16.4 6 7 A V E -ab 43 67A 0 36,-3.1 38,-2.5 -2,-0.5 2,-0.5 -0.955 10.6-170.5-109.1 119.6 -3.0 22.9 19.5 7 8 A I E -ab 44 68A 3 60,-2.8 62,-2.7 -2,-0.6 2,-0.4 -0.953 6.1-167.9-118.3 119.8 0.3 21.1 18.8 8 9 A N E -ab 45 69A 0 36,-2.9 38,-2.0 -2,-0.5 62,-0.2 -0.916 10.2-155.0-107.5 132.6 2.0 18.7 21.2 9 10 A G > - 0 0 0 60,-3.2 3,-1.6 -2,-0.4 4,-0.2 0.048 45.6 -19.3 -90.3-163.5 5.6 17.4 20.7 10 11 A P T 3 S+ 0 0 22 0, 0.0 62,-0.4 0, 0.0 -1,-0.2 -0.004 123.2 6.3 -47.4 137.4 7.6 14.4 21.8 11 12 A N T > S+ 0 0 115 60,-0.1 3,-1.4 1,-0.1 36,-0.1 0.307 90.2 112.1 75.5 -6.5 6.4 12.2 24.7 12 13 A L G X + 0 0 17 -3,-1.6 3,-1.2 1,-0.3 -1,-0.1 0.717 67.6 68.8 -72.8 -17.4 3.1 14.1 25.2 13 14 A G G 3 S+ 0 0 33 -4,-0.2 10,-0.4 1,-0.2 -1,-0.3 0.685 88.4 67.8 -65.0 -18.1 1.3 10.9 24.0 14 15 A R G < + 0 0 165 -3,-1.4 3,-0.5 8,-0.1 -1,-0.2 0.370 69.6 138.5 -86.6 3.1 2.5 9.4 27.3 15 16 A L < + 0 0 33 -3,-1.2 8,-0.6 1,-0.2 9,-0.2 -0.249 66.4 15.4 -47.2 129.1 0.2 11.6 29.4 16 17 A G 0 0 23 6,-0.2 -1,-0.2 1,-0.1 6,-0.1 0.903 360.0 360.0 74.9 49.7 -1.4 9.6 32.2 17 18 A R 0 0 211 -3,-0.5 -1,-0.1 2,-0.1 3,-0.1 -0.767 360.0 360.0-141.9 360.0 0.5 6.3 32.7 18 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 19 25 A G 0 0 117 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.000 360.0 360.0 360.0-179.0 -1.5 12.7 36.6 20 26 A G + 0 0 66 -4,-0.1 2,-0.4 -3,-0.1 -5,-0.0 0.339 360.0 117.5-110.0 -0.2 -4.1 10.3 35.2 21 27 A T - 0 0 49 4,-0.1 2,-0.1 3,-0.0 -4,-0.1 -0.606 53.9-153.3 -71.8 121.0 -5.1 12.6 32.4 22 28 A T > - 0 0 40 -2,-0.4 4,-2.3 -6,-0.1 -6,-0.2 -0.419 28.0-107.1 -87.2 169.6 -4.4 10.9 29.1 23 29 A H H > S+ 0 0 24 -8,-0.6 4,-2.5 -10,-0.4 5,-0.2 0.903 122.6 52.6 -66.9 -38.4 -3.7 12.7 25.9 24 30 A D H > S+ 0 0 128 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.902 109.0 50.4 -60.0 -41.9 -7.2 11.6 24.5 25 31 A E H > S+ 0 0 99 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.892 109.6 51.1 -61.8 -42.0 -8.7 13.1 27.7 26 32 A L H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.906 107.9 51.3 -60.8 -47.5 -6.7 16.3 27.1 27 33 A V H X S+ 0 0 29 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.945 111.0 49.9 -54.3 -47.9 -8.0 16.5 23.5 28 34 A A H X S+ 0 0 49 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.903 111.1 47.4 -60.1 -45.9 -11.5 16.0 24.9 29 35 A L H X S+ 0 0 32 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.906 113.3 48.8 -59.3 -45.8 -11.1 18.8 27.5 30 36 A I H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.895 110.5 50.3 -63.4 -43.7 -9.6 21.2 25.0 31 37 A E H X S+ 0 0 97 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.931 111.1 48.4 -61.3 -47.2 -12.4 20.6 22.4 32 38 A R H X S+ 0 0 164 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.929 112.4 48.1 -59.3 -49.4 -15.1 21.2 25.0 33 39 A E H X S+ 0 0 26 -4,-2.3 4,-1.5 1,-0.2 -1,-0.2 0.900 110.4 51.9 -61.1 -42.7 -13.5 24.4 26.2 34 40 A A H <>S+ 0 0 0 -4,-2.5 5,-3.1 2,-0.2 4,-0.3 0.934 109.5 50.6 -58.2 -43.9 -13.1 25.7 22.6 35 41 A A H ><5S+ 0 0 71 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.941 108.5 50.7 -58.8 -49.4 -16.8 25.0 22.0 36 42 A E H 3<5S+ 0 0 134 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.776 113.6 47.5 -60.0 -26.8 -17.8 26.9 25.1 37 43 A L T 3<5S- 0 0 33 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.351 118.8-110.1 -92.9 2.2 -15.6 29.8 23.8 38 44 A G T < 5S+ 0 0 50 -3,-1.8 2,-0.3 -4,-0.3 -3,-0.2 0.827 81.7 112.6 69.2 31.6 -17.0 29.7 20.2 39 45 A L < - 0 0 22 -5,-3.1 2,-0.5 -8,-0.1 -1,-0.3 -0.777 63.7-127.8-119.7 168.8 -13.8 28.3 18.7 40 46 A K E -a 3 0A 136 -38,-2.5 -36,-3.0 -2,-0.3 2,-0.5 -0.996 20.3-154.2-116.1 123.8 -12.7 25.0 17.1 41 47 A A E -a 4 0A 7 -2,-0.5 2,-0.6 -38,-0.2 -36,-0.2 -0.882 5.0-164.9 -96.1 126.3 -9.6 23.4 18.5 42 48 A V E -a 5 0A 33 -38,-2.6 -36,-3.1 -2,-0.5 2,-0.4 -0.974 16.3-165.8-105.3 110.6 -7.7 21.1 16.2 43 49 A V E +a 6 0A 11 -2,-0.6 2,-0.3 -38,-0.2 -36,-0.2 -0.862 11.8 172.0-107.1 134.3 -5.3 19.1 18.5 44 50 A R E -a 7 0A 122 -38,-2.5 -36,-2.9 -2,-0.4 2,-0.4 -0.991 10.3-169.2-140.7 141.9 -2.4 17.1 17.1 45 51 A Q E +a 8 0A 52 -2,-0.3 2,-0.3 -38,-0.2 -36,-0.2 -0.999 12.1 162.3-135.0 141.5 0.5 15.2 18.8 46 52 A S - 0 0 20 -38,-2.0 -34,-0.2 -2,-0.4 -2,-0.0 -0.981 37.6-150.5-153.4 145.2 3.7 13.7 17.3 47 53 A D S S+ 0 0 107 -2,-0.3 2,-0.7 -37,-0.1 -38,-0.1 0.427 79.9 95.3 -84.4 -4.4 7.1 12.4 18.5 48 54 A S >> - 0 0 57 1,-0.2 4,-2.3 -39,-0.1 3,-0.5 -0.819 63.3-157.2 -97.9 111.7 8.4 13.4 15.0 49 55 A E H 3> S+ 0 0 74 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.890 96.7 55.1 -43.9 -49.3 10.1 16.9 14.6 50 56 A A H 3> S+ 0 0 70 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.847 106.8 49.3 -57.3 -39.4 9.3 16.7 10.8 51 57 A Q H <> S+ 0 0 68 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.950 110.3 50.8 -67.4 -45.4 5.6 16.1 11.5 52 58 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.901 108.9 51.9 -55.5 -44.3 5.5 19.0 13.9 53 59 A L H X S+ 0 0 36 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.870 107.0 52.8 -61.7 -37.4 7.1 21.3 11.3 54 60 A D H X S+ 0 0 75 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.946 109.1 49.5 -65.5 -44.6 4.5 20.3 8.7 55 61 A W H X S+ 0 0 41 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.871 111.6 48.3 -59.8 -39.0 1.7 21.2 11.1 56 62 A I H X S+ 0 0 0 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.904 108.7 54.9 -67.7 -40.5 3.4 24.6 11.8 57 63 A H H X S+ 0 0 74 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.895 107.9 49.6 -56.3 -40.8 3.8 25.1 8.0 58 64 A Q H X S+ 0 0 102 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.880 109.2 50.8 -70.3 -35.3 0.1 24.6 7.6 59 65 A A H X>S+ 0 0 1 -4,-1.7 5,-1.7 2,-0.2 4,-0.7 0.896 110.2 50.9 -69.1 -39.4 -0.8 27.1 10.4 60 66 A A H ><5S+ 0 0 16 -4,-2.5 3,-0.9 2,-0.2 -2,-0.2 0.949 111.9 46.0 -59.5 -50.6 1.5 29.6 8.7 61 67 A D H 3<5S+ 0 0 136 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.875 117.8 43.4 -62.8 -36.2 -0.2 29.2 5.3 62 68 A A H 3<5S- 0 0 53 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.495 104.0-131.2 -86.9 -3.2 -3.7 29.3 6.9 63 69 A A T <<5 + 0 0 55 -3,-0.9 -3,-0.2 -4,-0.7 -4,-0.1 0.832 56.4 148.0 55.5 35.4 -2.7 32.3 9.1 64 70 A E < - 0 0 45 -5,-1.7 25,-0.3 -6,-0.2 -1,-0.2 -0.676 50.0-102.6 -98.0 152.3 -4.2 30.5 12.1 65 71 A P - 0 0 25 0, 0.0 -60,-1.9 0, 0.0 2,-0.4 -0.290 31.5-148.8 -71.1 161.7 -3.1 30.7 15.8 66 72 A V E -bc 5 91A 0 24,-2.1 26,-2.5 -62,-0.2 2,-0.5 -0.997 14.5-164.5-134.6 134.6 -1.0 27.9 17.5 67 73 A I E -bc 6 92A 0 -62,-2.6 -60,-2.8 -2,-0.4 2,-0.5 -0.994 29.4-169.1-112.0 119.8 -0.8 26.7 21.1 68 74 A L E +bc 7 93A 0 24,-2.6 26,-2.1 -2,-0.5 2,-0.5 -0.953 30.9 176.8-126.5 125.0 2.4 24.7 21.2 69 75 A N E -b 8 0A 7 -62,-2.7 -60,-3.2 -2,-0.5 -57,-0.1 -0.873 12.0-179.9-118.1 95.8 3.9 22.4 23.8 70 76 A A > - 0 0 0 -2,-0.5 3,-1.4 1,-0.2 -62,-0.1 0.484 19.2-156.7 -77.0 -2.0 7.0 21.2 22.0 71 77 A G G > S- 0 0 17 1,-0.3 3,-2.0 -62,-0.2 4,-0.3 -0.353 72.1 -6.4 55.4-135.8 8.1 18.9 24.9 72 78 A G G > S+ 0 0 33 -62,-0.4 3,-1.7 1,-0.3 4,-0.4 0.797 129.0 68.9 -57.2 -33.7 11.9 18.3 24.8 73 79 A L G <> S+ 0 0 29 -3,-1.4 4,-2.4 1,-0.3 3,-0.4 0.643 82.3 78.0 -62.2 -18.1 12.2 20.1 21.4 74 80 A T G <4 S+ 0 0 0 -3,-2.0 36,-2.3 1,-0.2 37,-0.5 0.849 102.0 35.1 -53.9 -39.4 11.4 23.3 23.3 75 81 A H T <4 S+ 0 0 28 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.494 129.7 30.5 -97.4 -7.9 15.0 23.5 24.6 76 82 A T T 4 S+ 0 0 90 -3,-0.4 2,-0.7 -4,-0.4 -2,-0.2 0.718 88.2 91.5-126.3 -33.8 16.8 22.0 21.6 77 83 A S X + 0 0 7 -4,-2.4 4,-1.1 1,-0.2 -1,-0.1 -0.693 26.0 169.0 -93.2 114.0 15.3 22.7 18.2 78 84 A V H > S+ 0 0 68 -2,-0.7 4,-2.6 2,-0.2 5,-0.2 0.820 84.2 62.1 -76.5 -36.0 16.2 25.8 16.1 79 85 A A H > S+ 0 0 45 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.891 104.7 46.0 -56.4 -41.9 14.3 24.2 13.2 80 86 A L H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.904 111.2 52.1 -69.7 -43.9 11.0 24.3 15.0 81 87 A R H X S+ 0 0 73 -4,-1.1 4,-1.7 2,-0.2 -2,-0.2 0.904 109.7 49.8 -55.4 -45.4 11.7 27.9 16.2 82 88 A D H X S+ 0 0 97 -4,-2.6 4,-0.5 2,-0.2 -2,-0.2 0.911 109.9 50.4 -64.1 -43.8 12.3 28.9 12.6 83 89 A A H >< S+ 0 0 6 -4,-2.1 3,-1.2 1,-0.2 4,-0.3 0.932 111.6 48.5 -55.0 -49.4 9.1 27.2 11.4 84 90 A C H >< S+ 0 0 4 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.780 97.9 69.3 -62.6 -30.2 7.1 29.1 14.2 85 91 A A H 3< S+ 0 0 65 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.702 91.8 62.3 -62.4 -18.2 8.8 32.4 13.2 86 92 A E T << S+ 0 0 115 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.709 78.5 108.4 -78.4 -22.9 6.7 32.2 10.0 87 93 A L < - 0 0 22 -3,-1.4 -27,-0.1 -4,-0.3 4,-0.1 -0.324 45.6-173.4 -60.1 130.7 3.3 32.3 11.9 88 94 A S + 0 0 98 -29,-0.2 -1,-0.1 -28,-0.2 3,-0.1 0.695 69.0 67.6 -96.5 -26.9 1.5 35.6 11.5 89 95 A A S S- 0 0 19 -25,-0.3 -25,-0.1 1,-0.2 -26,-0.1 -0.448 106.9 -67.3 -84.0 168.0 -1.3 34.8 14.0 90 96 A P - 0 0 44 0, 0.0 -24,-2.1 0, 0.0 2,-0.5 -0.197 40.6-152.6 -62.6 147.8 -0.4 34.5 17.7 91 97 A L E -c 66 0A 8 -26,-0.2 25,-2.6 23,-0.2 26,-1.0 -0.992 9.5-167.7-115.6 122.6 1.8 31.7 19.1 92 98 A I E -cd 67 117A 8 -26,-2.5 -24,-2.6 -2,-0.5 2,-0.5 -0.969 10.2-148.5-114.2 122.5 1.3 30.6 22.7 93 99 A E E -cd 68 118A 4 24,-2.2 26,-2.8 -2,-0.5 2,-0.4 -0.761 18.6-173.1 -89.8 126.0 3.9 28.4 24.4 94 100 A V E - d 0 119A 0 -26,-2.1 2,-0.4 -2,-0.5 26,-0.2 -0.974 12.2-178.7-123.7 135.9 2.4 26.0 27.1 95 101 A H E - d 0 120A 10 24,-2.1 26,-1.2 -2,-0.4 27,-0.6 -1.000 19.6-151.7-128.4 133.7 4.2 23.7 29.5 96 102 A I S S+ 0 0 45 -2,-0.4 27,-1.8 24,-0.2 -1,-0.1 0.970 83.5 49.9 -65.8 -52.2 2.3 21.5 31.9 97 103 A S S S- 0 0 42 25,-0.1 2,-1.3 24,-0.1 24,-0.9 -0.390 100.0 -99.7 -84.6 161.8 5.1 21.4 34.5 98 104 A N > - 0 0 76 23,-0.3 3,-2.1 22,-0.2 4,-0.2 -0.704 36.4-169.0 -81.2 96.4 7.0 24.5 35.9 99 105 A V T 3 S+ 0 0 11 -2,-1.3 3,-0.5 1,-0.3 -1,-0.2 0.590 80.5 63.7 -67.2 -11.8 10.1 24.2 33.7 100 106 A H T 3 S+ 0 0 101 1,-0.2 -1,-0.3 7,-0.1 7,-0.1 0.480 96.8 56.6 -89.6 -0.9 11.8 26.8 35.9 101 107 A A S < S+ 0 0 73 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.2 0.328 104.8 55.6-108.0 7.4 11.8 24.6 38.9 102 108 A R S S- 0 0 109 -3,-0.5 5,-0.1 1,-0.3 -3,-0.1 -0.050 103.6 -17.0-117.0-147.1 13.6 21.6 37.4 103 109 A E > - 0 0 87 1,-0.1 3,-1.8 -2,-0.1 -1,-0.3 -0.311 62.6-117.0 -63.0 143.6 17.0 21.1 35.6 104 110 A E G > S+ 0 0 117 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.833 111.9 64.4 -46.0 -41.0 18.8 24.2 34.3 105 111 A F G > S+ 0 0 116 1,-0.3 3,-0.9 2,-0.2 -1,-0.3 0.800 96.0 58.7 -60.3 -26.7 18.5 23.0 30.7 106 112 A R G < S+ 0 0 56 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.554 90.2 72.9 -76.8 -6.9 14.7 23.2 30.9 107 113 A R G < S+ 0 0 107 -3,-2.0 2,-0.4 -4,-0.3 -1,-0.2 0.358 86.7 72.6 -93.3 4.5 14.9 27.0 31.7 108 114 A H < - 0 0 112 -3,-0.9 2,-0.4 -4,-0.2 3,-0.0 -0.985 59.5-178.3-119.7 131.4 15.9 27.9 28.2 109 115 A S - 0 0 26 -2,-0.4 -34,-0.2 1,-0.1 3,-0.1 -0.998 25.9-155.5-125.3 128.6 13.4 27.8 25.3 110 116 A Y S S+ 0 0 97 -36,-2.3 4,-0.2 -2,-0.4 -35,-0.1 0.661 98.9 53.8 -68.5 -14.8 14.2 28.6 21.7 111 117 A L S >> S+ 0 0 3 -37,-0.5 4,-1.2 1,-0.1 3,-1.2 0.750 86.4 75.0 -92.0 -28.9 10.4 29.4 21.4 112 118 A S G >4 S+ 0 0 47 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.892 90.4 56.7 -58.9 -42.8 9.8 31.9 24.1 113 119 A P G 34 S+ 0 0 94 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.701 116.1 36.1 -65.7 -19.1 11.5 34.9 22.4 114 120 A I G <4 S+ 0 0 54 -3,-1.2 -2,-0.2 -4,-0.2 -23,-0.2 0.468 98.2 98.1-108.6 -6.7 9.2 34.6 19.3 115 121 A A S << S- 0 0 16 -4,-1.2 -23,-0.2 -3,-0.7 3,-0.1 -0.480 75.4-131.0 -76.5 152.2 6.0 33.5 21.2 116 122 A T S S- 0 0 80 -25,-2.6 2,-0.3 1,-0.3 -24,-0.2 0.930 85.0 -26.4 -64.4 -46.4 3.3 36.1 22.0 117 123 A G E -d 92 0A 29 -26,-1.0 -24,-2.2 2,-0.0 2,-0.3 -0.938 60.7-131.2-159.5-179.0 3.3 34.7 25.5 118 124 A V E -d 93 0A 62 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -1.000 8.3-166.6-148.4 135.5 4.1 31.6 27.6 119 125 A I E +d 94 0A 38 -26,-2.8 -24,-2.1 -2,-0.3 2,-0.3 -0.995 17.7 168.8-127.1 129.7 2.2 29.7 30.3 120 126 A V E +d 95 0A 32 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.992 52.0 18.9-141.7 148.2 3.9 27.1 32.5 121 127 A G S S+ 0 0 34 -26,-1.2 -23,-0.3 -24,-0.9 -25,-0.1 0.482 84.0 104.4 82.2 4.9 3.3 25.0 35.6 122 128 A L S > S- 0 0 101 -27,-0.6 3,-0.7 1,-0.4 4,-0.3 0.096 78.7-134.9-102.9 18.6 -0.5 25.4 35.7 123 129 A G T > - 0 0 24 -27,-1.8 3,-1.7 1,-0.2 -1,-0.4 -0.162 59.0 -24.3 67.3-159.2 -1.0 21.9 34.5 124 130 A I T >> S+ 0 0 31 1,-0.3 3,-1.3 2,-0.2 4,-0.9 0.790 128.3 73.3 -59.5 -28.5 -3.3 20.9 31.7 125 131 A Q H <> S+ 0 0 118 -3,-0.7 4,-2.4 1,-0.3 -1,-0.3 0.773 79.3 76.5 -59.4 -25.9 -5.4 24.0 32.5 126 132 A G H <> S+ 0 0 0 -3,-1.7 4,-2.1 -4,-0.3 -1,-0.3 0.873 92.6 50.9 -47.9 -45.2 -2.7 26.0 30.9 127 133 A Y H <> S+ 0 0 1 -3,-1.3 4,-2.2 -4,-0.3 -1,-0.2 0.886 110.1 49.0 -59.8 -44.2 -4.0 24.9 27.4 128 134 A L H X S+ 0 0 24 -4,-0.9 4,-2.1 2,-0.2 -2,-0.2 0.876 110.9 50.0 -63.5 -39.5 -7.5 26.0 28.4 129 135 A L H X S+ 0 0 63 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.855 108.1 53.5 -69.9 -35.5 -6.2 29.3 29.6 130 136 A A H X S+ 0 0 0 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.931 107.8 51.6 -59.5 -45.9 -4.3 29.7 26.3 131 137 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.936 108.2 51.4 -55.7 -45.9 -7.6 29.1 24.5 132 138 A R H X S+ 0 0 91 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.856 106.9 53.1 -63.8 -37.1 -9.3 31.8 26.5 133 139 A Y H X S+ 0 0 87 -4,-1.9 4,-0.9 1,-0.2 -1,-0.2 0.940 109.0 48.7 -61.7 -48.4 -6.7 34.3 25.7 134 140 A L H < S+ 0 0 17 -4,-2.1 3,-0.3 1,-0.2 -2,-0.2 0.849 107.8 56.9 -62.6 -32.3 -7.1 33.7 21.9 135 141 A A H < S+ 0 0 36 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.896 107.4 45.6 -65.9 -42.7 -10.9 34.0 22.3 136 142 A E H < 0 0 134 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.530 360.0 360.0 -81.3 -5.4 -10.7 37.6 23.8 137 143 A H < 0 0 152 -4,-0.9 -2,-0.2 -3,-0.3 -3,-0.2 0.526 360.0 360.0-115.8 360.0 -8.2 38.5 21.1