==== 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 LYASE 05-APR-99 1QFE . COMPND 2 MOLECULE: PROTEIN (3-DEHYDROQUINATE DEHYDRATASE); . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA TYPHI; . AUTHOR A.K.SHRIVE,I.POLIKARPOV,L.SAWYER,J.R.COGGINS,A.R.HAWKINS . 504 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19384.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 367 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 15.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 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 . 28 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 49 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 33.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 2.8 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 2 2 0 0 0 0 2 0 0 6 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 2 2 6 2 2 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 2 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 . 2 0 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 1 A M 0 0 125 0, 0.0 197,-0.2 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 159.1 18.3 42.6 44.9 2 2 A K - 0 0 141 195,-1.8 2,-0.3 197,-0.0 0, 0.0 -0.460 360.0-145.7 -83.6 157.4 19.6 41.1 48.2 3 3 A T - 0 0 31 195,-0.1 2,-0.5 -2,-0.1 9,-0.2 -0.762 8.1-133.2-116.8 166.9 20.7 37.5 48.5 4 4 A V E -A 11 0A 8 7,-1.9 7,-3.2 -2,-0.3 2,-0.8 -0.985 14.0-158.3-125.7 115.5 20.3 35.1 51.4 5 5 A T E -A 10 0A 69 -2,-0.5 2,-0.6 5,-0.2 5,-0.2 -0.878 11.2-177.9 -99.5 108.3 23.4 33.2 52.4 6 6 A V E > -A 9 0A 3 3,-2.1 3,-2.4 -2,-0.8 2,-0.2 -0.942 65.9 -46.0-106.8 117.2 22.5 30.0 54.3 7 7 A K T 3 S- 0 0 92 -2,-0.6 68,-0.1 1,-0.3 67,-0.0 -0.502 125.5 -24.1 57.1-122.8 25.6 28.1 55.4 8 8 A N T 3 S+ 0 0 168 66,-0.3 2,-0.4 -2,-0.2 -1,-0.3 0.395 119.3 100.9 -97.3 4.3 27.8 28.1 52.3 9 9 A L E < -A 6 0A 27 -3,-2.4 -3,-2.1 34,-0.1 2,-0.6 -0.738 58.2-154.1 -96.0 132.0 24.8 28.5 49.9 10 10 A I E > -A 5 0A 61 -2,-0.4 3,-0.6 -5,-0.2 2,-0.4 -0.916 12.1-156.4-106.8 118.6 23.9 31.8 48.3 11 11 A I E 3 S+A 4 0A 2 -7,-3.2 -7,-1.9 -2,-0.6 212,-0.1 -0.823 75.4 31.1 -96.6 133.7 20.2 32.1 47.4 12 12 A G T 3 S+ 0 0 26 210,-0.5 2,-0.4 -2,-0.4 -1,-0.2 0.473 102.3 91.4 99.4 9.3 19.2 34.5 44.7 13 13 A E S < S- 0 0 119 -3,-0.6 -1,-0.2 2,-0.2 2,-0.2 -0.999 84.7 -17.1-139.9 131.2 22.5 34.2 42.8 14 14 A G S S+ 0 0 52 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.0 -0.493 112.3 6.4 83.2-147.5 23.4 31.8 40.0 15 15 A M S S- 0 0 46 -2,-0.2 -2,-0.2 1,-0.1 -3,-0.2 -0.471 93.7 -92.2 -71.3 141.7 21.5 28.6 39.1 16 16 A P - 0 0 5 0, 0.0 207,-0.3 0, 0.0 2,-0.2 -0.309 45.6-112.8 -57.8 142.3 18.3 28.2 41.1 17 17 A K E -b 223 0B 24 205,-2.3 207,-2.9 -3,-0.1 2,-0.5 -0.528 24.4-127.6 -79.8 141.9 18.8 26.1 44.2 18 18 A I E -b 224 0B 2 205,-0.2 25,-2.1 -2,-0.2 26,-1.9 -0.818 23.7-170.7 -94.3 127.9 17.2 22.7 44.5 19 19 A I E -bc 225 44B 4 205,-2.7 207,-2.1 -2,-0.5 2,-0.3 -0.937 0.7-169.6-118.0 134.8 15.1 21.9 47.5 20 20 A V E - c 0 45B 1 24,-1.7 26,-2.9 -2,-0.4 2,-0.4 -0.941 17.9-129.2-122.1 150.4 13.8 18.4 48.4 21 21 A S E - c 0 46B 3 205,-0.5 2,-0.5 -2,-0.3 207,-0.3 -0.854 9.7-151.1-102.4 133.6 11.2 17.5 51.0 22 22 A L E - c 0 47B 0 24,-2.7 26,-2.4 -2,-0.4 2,-0.4 -0.873 15.0-172.4-100.3 130.4 11.8 14.8 53.7 23 23 A M + 0 0 13 -2,-0.5 2,-0.4 24,-0.2 26,-0.1 -0.881 10.8 165.4-131.5 102.4 8.5 13.2 54.8 24 24 A G - 0 0 1 -2,-0.4 29,-0.1 24,-0.3 27,-0.1 -0.963 31.7-150.7-122.3 136.4 8.6 10.7 57.7 25 25 A R S S- 0 0 109 -2,-0.4 28,-2.4 27,-0.2 29,-0.3 0.794 81.3 -4.5 -69.7 -32.5 5.7 9.4 59.8 26 26 A D S > S- 0 0 72 26,-0.2 4,-3.3 27,-0.1 3,-0.3 -0.916 87.8 -79.1-152.0 178.1 7.8 8.9 62.9 27 27 A I H > S+ 0 0 45 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.812 126.4 50.7 -54.9 -36.9 11.3 9.2 64.3 28 28 A N H > S+ 0 0 120 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 114.2 44.1 -70.0 -41.8 12.3 5.8 62.8 29 29 A S H > S+ 0 0 43 -3,-0.3 4,-3.0 2,-0.2 5,-0.3 0.959 113.0 50.8 -65.3 -51.8 11.0 6.8 59.4 30 30 A V H X S+ 0 0 0 -4,-3.3 4,-2.3 1,-0.2 -2,-0.2 0.898 112.0 49.6 -51.6 -42.4 12.6 10.3 59.6 31 31 A K H X S+ 0 0 92 -4,-2.1 4,-1.2 -5,-0.3 -1,-0.2 0.901 112.3 45.9 -64.3 -44.3 15.8 8.5 60.5 32 32 A A H X S+ 0 0 55 -4,-2.2 4,-1.4 1,-0.2 -2,-0.2 0.882 114.5 47.9 -68.0 -41.1 15.6 6.1 57.6 33 33 A E H X S+ 0 0 51 -4,-3.0 4,-2.5 1,-0.2 -2,-0.2 0.867 107.7 55.5 -67.3 -39.0 14.7 8.8 55.1 34 34 A A H < S+ 0 0 0 -4,-2.3 4,-0.4 -5,-0.3 -1,-0.2 0.804 109.9 45.9 -64.8 -32.0 17.5 11.1 56.4 35 35 A L H < S+ 0 0 74 -4,-1.2 -1,-0.2 2,-0.2 4,-0.2 0.786 113.3 49.8 -80.5 -29.9 20.1 8.4 55.7 36 36 A A H >< S+ 0 0 37 -4,-1.4 3,-1.6 1,-0.2 -2,-0.2 0.884 105.1 56.9 -73.5 -41.6 18.7 7.6 52.3 37 37 A Y G >< S+ 0 0 1 -4,-2.5 3,-2.0 1,-0.3 -1,-0.2 0.700 88.7 77.6 -63.7 -20.3 18.6 11.3 51.2 38 38 A R G 3 S+ 0 0 148 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.2 0.743 89.5 56.5 -61.9 -23.2 22.4 11.5 51.9 39 39 A E G < S+ 0 0 176 -3,-1.6 2,-0.3 -4,-0.2 -1,-0.3 0.216 96.5 82.3 -92.4 12.5 22.9 9.7 48.6 40 40 A A S < S- 0 0 22 -3,-2.0 2,-0.6 2,-0.0 188,-0.0 -0.833 77.4-125.6-115.7 154.8 21.0 12.4 46.7 41 41 A T + 0 0 72 -2,-0.3 2,-0.3 2,-0.0 202,-0.1 -0.914 49.9 127.4-107.6 120.0 22.2 15.7 45.4 42 42 A F - 0 0 17 -2,-0.6 -23,-0.2 1,-0.1 3,-0.1 -0.932 50.5-133.7-156.8 168.2 20.3 18.8 46.5 43 43 A D S S+ 0 0 58 -25,-2.1 2,-0.4 1,-0.3 -24,-0.2 0.800 85.4 27.9-100.9 -38.0 21.1 22.2 48.1 44 44 A I E -c 19 0B 4 -26,-1.9 -24,-1.7 31,-0.2 2,-0.5 -0.984 65.6-147.7-130.6 138.1 18.4 22.7 50.8 45 45 A L E -cd 20 77B 3 31,-2.5 33,-3.2 -2,-0.4 2,-0.5 -0.917 10.1-161.8-107.5 127.9 16.5 20.1 52.7 46 46 A E E -cd 21 78B 3 -26,-2.9 -24,-2.7 -2,-0.5 2,-0.6 -0.959 7.4-150.7-110.4 123.8 12.9 20.9 53.8 47 47 A W E -cd 22 79B 0 31,-2.9 33,-2.3 -2,-0.5 2,-1.3 -0.857 8.8-146.6 -94.8 119.4 11.5 18.8 56.5 48 48 A R E > - d 0 80B 15 -26,-2.4 3,-1.6 -2,-0.6 -24,-0.3 -0.756 17.8-177.2 -88.3 93.2 7.7 18.6 56.1 49 49 A V G > S+ 0 0 0 31,-2.0 3,-1.8 -2,-1.3 32,-0.2 0.762 72.9 72.0 -62.5 -29.3 6.6 18.4 59.7 50 50 A D G 3 S+ 0 0 0 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.606 93.3 56.8 -64.3 -14.1 2.9 18.0 58.9 51 51 A H G < S+ 0 0 16 -3,-1.6 2,-0.4 38,-0.1 -1,-0.3 0.602 85.8 96.4 -88.1 -16.6 3.7 14.5 57.7 52 52 A F X - 0 0 0 -3,-1.8 3,-0.6 -4,-0.3 -27,-0.2 -0.635 64.0-157.0 -74.7 125.3 5.1 13.7 61.2 53 53 A M T 3 S+ 0 0 89 -28,-2.4 3,-0.3 -2,-0.4 -1,-0.1 0.642 82.8 64.7 -83.8 -9.7 2.4 12.0 63.3 54 54 A D T > + 0 0 77 -29,-0.3 3,-1.3 1,-0.2 7,-0.3 -0.098 59.1 127.0-101.8 36.1 3.8 12.8 66.7 55 55 A I T < + 0 0 8 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.1 0.613 55.6 79.0 -66.7 -14.0 3.4 16.6 66.3 56 56 A A T 3 S+ 0 0 87 -3,-0.3 2,-0.6 1,-0.1 -1,-0.2 0.807 88.2 63.4 -64.4 -28.3 1.4 16.7 69.6 57 57 A S <> - 0 0 42 -3,-1.3 4,-2.1 1,-0.2 3,-0.3 -0.872 65.5-160.9-105.5 118.5 4.7 16.6 71.5 58 58 A T H > S+ 0 0 48 -2,-0.6 4,-2.4 1,-0.2 5,-0.2 0.861 96.4 57.0 -60.1 -35.0 7.2 19.4 71.1 59 59 A Q H > S+ 0 0 126 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.871 106.1 48.2 -66.4 -38.0 9.9 17.0 72.5 60 60 A S H > S+ 0 0 21 -3,-0.3 4,-2.4 -6,-0.2 -2,-0.2 0.925 112.0 48.6 -67.0 -47.0 9.2 14.5 69.7 61 61 A V H X S+ 0 0 1 -4,-2.1 4,-1.9 -7,-0.3 -2,-0.2 0.921 113.7 46.5 -59.1 -45.3 9.3 17.1 67.0 62 62 A L H X S+ 0 0 33 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.817 111.6 52.4 -68.5 -30.9 12.6 18.5 68.3 63 63 A T H X S+ 0 0 34 -4,-1.6 4,-1.7 2,-0.2 -1,-0.2 0.896 107.9 50.0 -71.8 -38.6 14.0 15.0 68.6 64 64 A A H X S+ 0 0 0 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.875 110.5 51.8 -67.0 -33.8 13.1 14.3 65.0 65 65 A A H X S+ 0 0 2 -4,-1.9 4,-2.8 1,-0.2 -1,-0.2 0.884 106.6 52.4 -69.4 -38.7 14.8 17.5 63.9 66 66 A R H X S+ 0 0 117 -4,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.862 106.8 54.0 -65.7 -35.7 18.0 16.6 65.9 67 67 A V H X S+ 0 0 31 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.912 111.4 44.1 -62.9 -45.4 18.1 13.2 64.0 68 68 A I H >X S+ 0 0 2 -4,-1.6 4,-2.1 1,-0.2 3,-0.8 0.964 111.9 53.9 -62.7 -51.8 17.9 15.0 60.6 69 69 A R H 3< S+ 0 0 27 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.776 108.5 50.0 -51.9 -35.4 20.5 17.6 61.8 70 70 A D H 3< S+ 0 0 122 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.774 110.1 48.7 -77.7 -28.4 22.9 14.8 62.7 71 71 A A H << S+ 0 0 20 -4,-1.3 -2,-0.2 -3,-0.8 -1,-0.2 0.832 129.5 19.7 -78.3 -34.1 22.6 12.9 59.4 72 72 A M >< + 0 0 8 -4,-2.1 3,-0.7 -5,-0.1 -1,-0.2 -0.543 67.8 161.9-138.7 73.1 23.2 16.1 57.3 73 73 A P T 3 S+ 0 0 79 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.450 77.7 50.5 -71.5 -3.1 24.9 18.7 59.5 74 74 A D T 3 S+ 0 0 103 2,-0.1 -66,-0.3 -3,-0.1 -5,-0.1 0.617 87.0 92.9-108.0 -24.0 26.0 20.7 56.4 75 75 A I S < S- 0 0 26 -3,-0.7 -31,-0.2 -6,-0.1 -3,-0.1 -0.591 84.7-111.4 -79.6 128.0 22.8 21.0 54.5 76 76 A P - 0 0 6 0, 0.0 -31,-2.5 0, 0.0 2,-0.5 -0.406 37.6-143.9 -55.8 134.5 20.7 24.1 55.0 77 77 A L E -d 45 0B 2 -33,-0.2 35,-2.1 -4,-0.1 34,-1.9 -0.927 13.2-163.0-113.6 122.3 17.6 22.9 56.9 78 78 A L E -de 46 112B 5 -33,-3.2 -31,-2.9 -2,-0.5 2,-0.7 -0.920 11.2-148.9-102.4 124.1 14.1 24.4 56.2 79 79 A F E +de 47 113B 1 33,-2.8 35,-2.4 -2,-0.5 2,-0.5 -0.851 24.0 178.0 -95.4 115.0 11.5 23.6 58.9 80 80 A T E -d 48 0B 0 -33,-2.3 -31,-2.0 -2,-0.7 -30,-0.8 -0.921 24.3-179.4-130.5 115.3 8.1 23.4 57.4 81 81 A F - 0 0 1 33,-0.5 2,-0.7 -2,-0.5 35,-0.2 -0.932 20.6-161.0-104.1 112.0 4.7 22.7 58.9 82 82 A R - 0 0 6 -2,-0.7 8,-0.7 5,-0.1 7,-0.4 -0.851 11.6-138.9 -95.9 116.5 2.2 22.9 56.0 83 83 A S B > > -i 90 0C 16 -2,-0.7 5,-2.2 5,-0.1 3,-1.5 -0.396 19.4-115.7 -71.8 154.0 -1.4 23.3 57.2 84 84 A A G > 5S+ 0 0 43 6,-1.5 3,-1.3 1,-0.3 7,-0.1 0.708 111.7 66.7 -62.2 -25.6 -4.1 21.4 55.5 85 85 A K G 3 5S+ 0 0 142 1,-0.3 -1,-0.3 5,-0.2 6,-0.1 0.707 107.7 42.6 -68.6 -19.2 -5.8 24.6 54.2 86 86 A E G < 5S- 0 0 8 -3,-1.5 -1,-0.3 58,-0.1 -2,-0.2 -0.149 138.0 -78.0-118.1 35.2 -2.7 25.1 52.1 87 87 A G T < 5S+ 0 0 32 -3,-1.3 -3,-0.3 1,-0.2 -2,-0.1 0.464 88.1 134.6 86.4 6.5 -2.3 21.5 50.9 88 88 A G < - 0 0 11 -5,-2.2 -1,-0.2 2,-0.1 -5,-0.1 -0.156 62.9-113.2 -82.4 178.5 -0.7 19.9 54.0 89 89 A E S S+ 0 0 95 -7,-0.4 2,-0.3 1,-0.1 -6,-0.1 0.684 86.4 27.0 -86.8 -19.3 -1.4 16.7 55.9 90 90 A Q B -i 83 0C 44 -8,-0.7 -6,-1.5 2,-0.0 2,-0.4 -0.944 60.5-132.3-144.1 165.9 -2.8 18.0 59.2 91 91 A T + 0 0 119 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.0 -0.942 29.6 167.4-119.7 133.8 -4.6 20.8 61.0 92 92 A I - 0 0 41 -2,-0.4 2,-0.1 0, 0.0 -8,-0.0 -0.916 40.6 -87.3-139.1 164.7 -3.4 22.3 64.2 93 93 A T > - 0 0 95 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.410 36.1-117.7 -69.4 153.0 -4.2 25.4 66.3 94 94 A T H > S+ 0 0 67 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.908 116.1 52.7 -58.8 -40.3 -2.4 28.6 65.5 95 95 A Q H > S+ 0 0 126 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.879 109.5 46.3 -66.3 -37.6 -0.9 28.5 69.0 96 96 A H H > S+ 0 0 40 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.943 112.8 52.3 -68.0 -41.1 0.5 25.0 68.6 97 97 A Y H X S+ 0 0 11 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.927 111.7 44.8 -56.9 -50.2 1.8 26.0 65.2 98 98 A L H X S+ 0 0 8 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.856 111.0 54.8 -66.2 -34.6 3.6 29.0 66.6 99 99 A T H X S+ 0 0 59 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.928 108.1 47.7 -66.4 -43.1 5.0 27.0 69.5 100 100 A L H X S+ 0 0 1 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.935 114.9 47.2 -61.7 -45.3 6.5 24.4 67.2 101 101 A N H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.925 112.8 46.4 -63.7 -45.6 8.1 27.1 65.1 102 102 A R H X S+ 0 0 105 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.885 113.8 50.2 -65.3 -37.3 9.5 29.2 68.1 103 103 A A H X S+ 0 0 17 -4,-2.4 4,-1.7 -5,-0.2 -1,-0.2 0.870 110.6 49.0 -66.5 -40.6 10.8 25.9 69.6 104 104 A A H X>S+ 0 0 2 -4,-2.2 5,-0.8 -5,-0.2 6,-0.7 0.928 113.4 47.2 -63.3 -45.9 12.5 25.0 66.3 105 105 A I H ><5S+ 0 0 3 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.911 113.8 49.2 -60.1 -46.4 14.0 28.5 66.1 106 106 A D H 3<5S+ 0 0 81 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.745 101.2 62.5 -59.2 -43.4 15.2 28.3 69.8 107 107 A S H 3<5S- 0 0 49 -4,-1.7 -1,-0.2 -3,-0.1 -2,-0.2 0.627 97.4-130.5 -61.6 -23.3 16.8 24.9 69.5 108 108 A G T <<5S+ 0 0 63 -3,-0.7 -3,-0.1 -4,-0.6 -2,-0.1 0.658 77.0 115.1 75.0 18.1 19.5 26.0 67.0 109 109 A L < + 0 0 28 -5,-0.8 2,-0.3 2,-0.0 -4,-0.1 0.694 63.8 53.8 -92.5 -21.3 18.5 22.9 64.9 110 110 A V - 0 0 9 -6,-0.7 -32,-0.1 1,-0.1 3,-0.1 -0.847 55.0-158.5-119.8 154.0 17.1 24.7 61.8 111 111 A D S S+ 0 0 30 -34,-1.9 26,-2.3 -2,-0.3 2,-0.3 0.737 82.4 12.9 -96.3 -28.2 18.4 27.3 59.4 112 112 A M E -ef 78 137B 2 -35,-2.1 -33,-2.8 24,-0.2 2,-0.3 -0.978 62.2-154.2-146.2 155.2 15.1 28.5 58.1 113 113 A I E -ef 79 138B 0 24,-2.1 26,-2.6 -2,-0.3 2,-0.5 -0.911 19.2-128.9-127.8 152.4 11.4 28.1 59.0 114 114 A D E - f 0 139B 0 -35,-2.4 -33,-0.5 -2,-0.3 2,-0.5 -0.925 24.6-172.2-102.8 129.4 8.4 28.3 56.7 115 115 A L E - f 0 140B 0 24,-2.5 26,-2.3 -2,-0.5 2,-0.3 -0.984 21.3-130.1-124.1 119.9 5.7 30.7 57.9 116 116 A E E > - f 0 141B 2 -2,-0.5 3,-1.4 24,-0.2 4,-0.2 -0.598 11.4-139.2 -73.1 131.6 2.4 30.9 56.1 117 117 A L G > S+ 0 0 0 24,-2.9 3,-1.0 -2,-0.3 7,-0.2 0.861 99.1 56.0 -54.4 -47.5 1.3 34.5 55.3 118 118 A F G 3 S+ 0 0 102 23,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.162 77.0 97.5 -77.2 17.5 -2.4 34.0 56.1 119 119 A T G < S- 0 0 22 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.847 107.4 -73.5 -71.4 -34.5 -1.5 32.8 59.7 120 120 A G <> - 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0 0 27 -3,-1.0 4,-2.9 -4,-0.2 5,-0.3 -0.155 34.6-115.5 137.9 124.8 5.8 37.7 -2.8 374 121 B D H > S+ 0 0 66 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.878 112.7 47.1 -48.1 -53.3 2.2 36.3 -2.6 375 122 B A H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.899 116.0 45.3 -60.3 -41.4 1.9 35.3 -6.3 376 123 B D H > S+ 0 0 59 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.905 114.6 46.7 -70.2 -42.6 5.3 33.6 -6.3 377 124 B V H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 5,-0.2 0.946 112.3 51.3 -66.2 -42.8 4.9 31.8 -3.1 378 125 B K H X S+ 0 0 107 -4,-2.9 4,-2.2 -5,-0.3 -2,-0.2 0.916 112.6 46.3 -58.8 -43.5 1.4 30.6 -4.1 379 126 B A H X S+ 0 0 57 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.917 113.8 46.9 -66.1 -42.9 2.8 29.3 -7.4 380 127 B T H X S+ 0 0 4 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.847 109.9 54.5 -68.7 -32.8 5.8 27.6 -5.8 381 128 B V H X S+ 0 0 3 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.944 108.4 48.0 -66.0 -47.4 3.5 26.0 -3.1 382 129 B D H X S+ 0 0 111 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.882 113.4 49.8 -60.4 -37.3 1.2 24.5 -5.9 383 130 B Y H X S+ 0 0 45 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.910 109.9 49.3 -67.3 -45.2 4.4 23.2 -7.6 384 131 B A H ><>S+ 0 0 0 -4,-2.6 5,-2.5 1,-0.2 3,-0.7 0.961 113.8 46.2 -58.5 -50.0 5.7 21.7 -4.4 385 132 B H H ><5S+ 0 0 70 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.866 106.0 57.5 -62.6 -40.2 2.4 20.0 -3.6 386 133 B A H 3<5S+ 0 0 83 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.804 111.3 45.5 -61.9 -26.3 2.0 18.7 -7.2 387 134 B H T <<5S- 0 0 78 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.260 120.9-109.7 -99.9 11.0 5.3 17.0 -6.7 388 135 B N T < 5S+ 0 0 128 -3,-1.9 2,-0.4 1,-0.2 -3,-0.2 0.882 73.1 137.9 64.8 40.0 4.5 15.7 -3.2 389 136 B V < - 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0 0 95 29,-0.0 27,-1.4 33,-0.0 -1,-0.3 -0.946 59.3-102.4-160.2-179.9 12.8 42.5 17.5 401 148 B T - 0 0 14 -2,-0.3 3,-0.1 25,-0.2 28,-0.1 -0.963 34.0-148.2-118.1 114.0 9.7 40.7 18.6 402 149 B P - 0 0 6 0, 0.0 -5,-0.0 0, 0.0 5,-0.0 -0.243 39.8 -69.9 -72.8 174.4 6.5 42.0 17.2 403 150 B S > - 0 0 57 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.112 40.3-115.9 -59.1 161.4 3.2 41.8 19.1 404 151 B A H > S+ 0 0 21 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.900 117.8 54.2 -66.3 -39.0 1.6 38.5 19.7 405 152 B E H > S+ 0 0 153 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.867 109.8 46.5 -61.7 -41.4 -1.4 39.7 17.6 406 153 B E H > S+ 0 0 93 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 112.5 49.4 -69.2 -42.6 0.9 40.5 14.7 407 154 B M H X S+ 0 0 1 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.908 110.8 50.9 -63.6 -38.1 2.8 37.2 15.0 408 155 B V H X S+ 0 0 7 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.875 107.7 53.4 -66.9 -35.2 -0.5 35.4 15.1 409 156 B S H X S+ 0 0 69 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.939 108.5 49.3 -66.8 -41.8 -1.6 37.2 11.9 410 157 B R H X S+ 0 0 42 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.916 110.1 50.3 -62.7 -44.2 1.5 36.1 10.0 411 158 B L H X S+ 0 0 1 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.856 111.4 48.7 -62.5 -35.0 1.1 32.5 11.0 412 159 B R H X S+ 0 0 120 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.831 109.8 51.5 -73.4 -33.9 -2.5 32.6 9.8 413 160 B K H X S+ 0 0 82 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.896 107.3 54.1 -68.3 -40.1 -1.5 34.2 6.5 414 161 B M H <>S+ 0 0 0 -4,-2.4 5,-2.3 1,-0.2 -2,-0.2 0.906 109.4 47.7 -60.1 -41.5 1.1 31.4 6.1 415 162 B Q H ><5S+ 0 0 21 -4,-1.6 3,-1.3 1,-0.2 -1,-0.2 0.884 109.4 53.3 -65.8 -41.1 -1.7 28.9 6.5 416 163 B A H 3<5S+ 0 0 87 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.823 104.4 55.7 -62.8 -33.9 -4.0 30.8 4.1 417 164 B L T 3<5S- 0 0 18 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.393 126.6 -99.9 -79.5 2.4 -1.2 30.7 1.4 418 165 B G T < 5 + 0 0 22 -3,-1.3 -27,-0.2 1,-0.2 -3,-0.2 0.580 61.5 165.3 91.9 11.6 -1.1 26.8 1.7 419 166 B A < - 0 0 0 -5,-2.3 -1,-0.2 -6,-0.2 -27,-0.2 -0.349 28.6-154.9 -60.7 137.5 2.0 26.4 4.0 420 167 B D S S+ 0 0 31 -29,-2.0 -28,-0.2 1,-0.3 -1,-0.2 0.766 87.8 17.0 -82.8 -28.7 2.0 22.9 5.4 421 168 B I E S-q 392 0F 3 -30,-1.5 -28,-1.0 30,-0.1 -1,-0.3 -0.839 77.2-150.1-146.4 99.1 4.1 24.1 8.4 422 169 B P E -q 393 0F 0 0, 0.0 32,-2.4 0, 0.0 2,-0.4 -0.469 17.6-168.1 -67.6 147.5 4.2 27.8 9.3 423 170 B K E +qr 394 454F 14 -30,-2.0 -28,-1.0 30,-0.2 2,-0.4 -0.997 9.6 178.2-140.9 131.1 7.5 28.8 11.0 424 171 B I E -qr 395 455F 1 30,-2.1 32,-1.2 -2,-0.4 2,-0.4 -1.000 5.0-175.2-137.8 135.0 8.4 32.1 12.8 425 172 B A E -qr 396 456F 4 -30,-1.7 -28,-1.9 -2,-0.4 2,-0.3 -0.993 10.5-178.3-127.6 135.2 11.6 33.1 14.6 426 173 B V E -qr 397 457F 0 30,-1.9 32,-3.1 -2,-0.4 -25,-0.2 -0.932 26.6-120.5-135.7 156.1 11.9 36.4 16.5 427 174 B M - 0 0 33 -27,-1.4 2,-0.3 -30,-0.7 32,-0.1 -0.872 26.1-141.5 -99.2 119.0 14.6 38.2 18.4 428 175 B P - 0 0 12 0, 0.0 33,-0.1 0, 0.0 34,-0.1 -0.590 18.0-175.8 -79.8 141.0 13.9 39.0 22.0 429 176 B Q S S+ 0 0 144 -2,-0.3 2,-0.3 1,-0.3 -29,-0.0 0.528 76.9 10.9-104.8 -13.1 15.0 42.3 23.4 430 177 B S S >> S- 0 0 38 1,-0.1 4,-0.8 31,-0.0 3,-0.7 -0.937 83.7-101.1-153.1 169.0 13.8 41.5 27.0 431 178 B K H >> S+ 0 0 47 -2,-0.3 4,-1.6 1,-0.3 3,-0.5 0.819 120.7 65.7 -67.2 -25.6 12.6 38.4 28.9 432 179 B H H 3> S+ 0 0 57 1,-0.3 4,-1.9 2,-0.2 -1,-0.3 0.871 94.9 56.9 -62.9 -35.6 9.1 39.9 28.3 433 180 B D H <> S+ 0 0 28 -3,-0.7 4,-1.7 1,-0.2 -1,-0.3 0.817 101.2 56.7 -66.3 -30.3 9.5 39.3 24.6 434 181 B V H S+ 0 0 58 -4,-2.6 4,-2.4 2,-0.2 5,-0.8 0.914 113.3 49.9 -63.2 -38.6 -3.0 31.2 21.0 444 191 B M H X>S+ 0 0 0 -4,-2.4 5,-3.1 -5,-0.2 4,-1.2 0.979 113.6 44.1 -62.7 -53.3 -2.1 30.0 17.6 445 192 B Q H <5S+ 0 0 75 -4,-3.0 -2,-0.2 27,-0.3 -1,-0.2 0.858 119.4 42.4 -59.2 -39.5 -2.2 26.3 18.6 446 193 B Q H <5S+ 0 0 82 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.836 129.8 14.8 -78.4 -38.2 -5.4 26.6 20.6 447 194 B H H <5S+ 0 0 120 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.793 131.8 18.8-110.5 -35.2 -7.6 28.8 18.4 448 195 B Y T < + 0 0 1 -32,-3.1 4,-1.0 -2,-0.5 30,-0.3 -0.238 53.7 40.2 -85.6-178.0 16.2 33.5 19.4 459 206 B A T 4 S- 0 0 27 28,-1.4 4,-0.4 2,-0.2 3,-0.2 -0.026 103.3 -59.2 70.8 178.7 19.4 34.2 21.5 460 207 B K T >4 S+ 0 0 120 1,-0.2 3,-1.6 2,-0.2 4,-0.3 0.936 134.3 56.0 -61.1 -44.2 20.2 33.1 25.0 461 208 B E T 34 S+ 0 0 73 1,-0.3 3,-0.5 2,-0.1 -1,-0.2 0.830 108.0 47.2 -58.9 -34.3 17.1 34.7 26.5 462 209 B G T >X S+ 0 0 0 -4,-1.0 3,-1.8 1,-0.2 4,-0.6 0.464 77.8 106.9 -89.3 1.5 14.8 32.8 24.1 463 210 B V H X> S+ 0 0 2 -3,-1.6 3,-1.4 -4,-0.4 4,-0.6 0.807 71.1 64.5 -47.9 -37.3 16.4 29.4 24.7 464 211 B I H >> S+ 0 0 4 -3,-0.5 4,-2.4 -4,-0.3 3,-1.4 0.875 93.8 60.4 -58.2 -35.7 13.4 28.3 26.8 465 212 B S H <4 S+ 0 0 4 -3,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.738 100.9 55.2 -64.7 -21.7 11.1 28.6 23.7 466 213 B R H << S+ 0 0 7 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.612 115.2 38.5 -84.0 -14.5 13.3 25.9 22.0 467 214 B L H << S+ 0 0 3 -3,-1.4 3,-0.5 -4,-0.6 -2,-0.2 0.750 108.6 58.3-104.4 -33.0 12.7 23.5 25.0 468 215 B A X + 0 0 1 -4,-2.4 4,-2.1 1,-0.2 3,-0.4 0.036 65.7 120.6 -90.5 28.4 9.1 24.1 25.9 469 216 B G H >>S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 5,-1.5 0.889 71.5 53.3 -60.4 -41.4 7.7 23.2 22.5 470 217 B E H 45S+ 0 0 64 -3,-0.5 -1,-0.2 2,-0.2 -2,-0.1 0.842 111.7 46.3 -64.1 -32.2 5.5 20.4 23.8 471 218 B V H 45S+ 0 0 18 -3,-0.4 -2,-0.2 1,-0.1 -1,-0.2 0.957 122.8 30.0 -75.4 -52.3 3.9 22.6 26.4 472 219 B F H <5S- 0 0 4 -4,-2.1 -27,-0.3 -7,-0.1 -2,-0.2 0.545 116.9 -92.4 -90.7 -9.2 3.1 25.7 24.3 473 220 B G T <5 + 0 0 12 -4,-2.1 2,-0.6 1,-0.3 -20,-0.4 0.699 69.6 138.6 112.5 18.7 2.5 24.3 20.8 474 221 B S < - 0 0 7 -5,-1.5 -1,-0.3 -6,-0.2 -20,-0.2 -0.866 35.3-158.9 -99.4 119.0 5.7 24.2 18.6 475 222 B A S S+ 0 0 13 -22,-2.9 -205,-2.3 -2,-0.6 -210,-0.5 0.566 70.5 21.2 -75.3 -9.6 5.9 21.0 16.7 476 223 B A E -l 270 0F 1 -23,-0.3 -21,-0.3 -207,-0.3 2,-0.3 -0.992 60.8-162.5-157.3 154.6 9.7 21.1 16.0 477 224 B T E -l 271 0F 6 -207,-2.8 -205,-2.8 -2,-0.3 2,-0.4 -0.964 19.3-122.0-140.2 153.8 12.8 22.7 17.4 478 225 B F E +l 272 0F 9 -2,-0.3 12,-0.4 -207,-0.2 2,-0.3 -0.838 26.0 179.6-102.6 136.7 16.4 23.3 16.1 479 226 B G - 0 0 0 -207,-2.1 -205,-0.5 -2,-0.4 2,-0.4 -0.838 26.3-115.7-126.9 163.3 19.5 22.0 17.8 480 227 B A B -t 491 0H 12 10,-2.6 12,-2.2 -2,-0.3 13,-0.2 -0.820 19.7-175.9-103.9 140.6 23.2 22.4 16.9 481 228 B V S S- 0 0 30 2,-0.6 -1,-0.2 -2,-0.4 3,-0.1 0.864 87.6 -21.8 -92.9 -60.9 25.5 19.5 15.9 482 229 B K S S+ 0 0 152 1,-0.5 2,-0.3 9,-0.1 -2,-0.1 0.734 136.6 11.7-113.3 -59.3 28.8 21.3 15.5 483 230 B Q S S- 0 0 110 -209,-0.2 -2,-0.6 -207,-0.0 -1,-0.5 -0.909 80.5-108.6-125.5 152.4 27.8 24.9 14.9 484 231 B A - 0 0 46 -2,-0.3 -4,-0.1 -4,-0.2 -211,-0.0 -0.571 9.0-155.6 -80.1 141.3 24.4 26.7 15.2 485 232 B S S S+ 0 0 17 -2,-0.2 -1,-0.1 1,-0.2 -5,-0.0 0.510 86.1 16.7 -91.3 -6.8 22.5 27.9 12.2 486 233 B A S > S- 0 0 22 -8,-0.0 3,-1.3 -27,-0.0 -1,-0.2 -0.974 98.0 -83.1-159.7 149.4 20.8 30.6 14.3 487 234 B P T 3 S+ 0 0 56 0, 0.0 -28,-1.4 0, 0.0 3,-0.1 -0.332 107.9 30.0 -61.7 134.9 21.4 32.2 17.7 488 235 B G T 3 S+ 0 0 15 1,-0.4 -22,-0.1 -30,-0.3 -31,-0.0 0.081 78.1 135.8 109.7 -23.5 20.2 30.3 20.8 489 236 B Q < - 0 0 19 -3,-1.3 -1,-0.4 -10,-0.1 2,-0.3 -0.303 37.3-157.9 -60.8 139.2 20.5 26.7 19.5 490 237 B I - 0 0 14 -12,-0.4 -10,-2.6 1,-0.1 5,-0.1 -0.739 37.5 -66.5-113.1 165.5 22.0 24.3 22.0 491 238 B A B > -t 480 0H 48 -2,-0.3 4,-2.3 -12,-0.2 3,-0.4 -0.202 45.3-123.9 -51.1 138.5 23.7 20.9 21.4 492 239 B V H > S+ 0 0 11 -12,-2.2 4,-2.7 1,-0.2 5,-0.1 0.807 108.3 56.1 -57.2 -34.5 21.3 18.3 20.0 493 240 B N H > S+ 0 0 110 -13,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.910 111.4 42.2 -65.5 -43.1 22.1 15.8 22.8 494 241 B D H > S+ 0 0 71 -3,-0.4 4,-2.3 2,-0.2 -2,-0.2 0.885 114.7 51.7 -68.9 -40.9 21.2 18.3 25.5 495 242 B L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.926 110.0 49.5 -60.6 -44.1 18.1 19.4 23.5 496 243 B R H X S+ 0 0 62 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.876 109.8 51.8 -63.2 -40.1 17.1 15.8 23.2 497 244 B S H X S+ 0 0 47 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.946 110.0 47.1 -62.3 -50.4 17.5 15.2 27.0 498 245 B V H X S+ 0 0 2 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.863 110.4 54.0 -61.5 -36.4 15.3 18.2 28.0 499 246 B L H X S+ 0 0 2 -4,-1.9 4,-1.5 -5,-0.2 -1,-0.2 0.876 110.2 45.5 -65.8 -41.1 12.6 17.2 25.6 500 247 B M H X S+ 0 0 83 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.897 112.0 51.5 -69.3 -40.9 12.3 13.6 26.9 501 248 B I H X S+ 0 0 25 -4,-2.2 4,-0.7 1,-0.2 3,-0.2 0.954 114.0 43.6 -60.3 -48.4 12.3 14.8 30.5 502 249 B L H < S+ 0 0 16 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.797 113.6 53.6 -67.8 -28.4 9.5 17.3 29.8 503 250 B H H < S+ 0 0 68 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.828 113.5 39.2 -75.6 -36.3 7.7 14.7 27.8 504 251 B N H < 0 0 124 -4,-2.1 -1,-0.2 -3,-0.2 -2,-0.2 0.407 360.0 360.0 -94.1 -1.8 7.6 12.0 30.5 505 252 B A < 0 0 54 -4,-0.7 -268,-0.1 -5,-0.2 -269,-0.1 -0.291 360.0 360.0 -59.6 360.0 7.0 14.4 33.3