==== 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 OXIDOREDUCTASE 25-AUG-99 1CW7 . COMPND 2 MOLECULE: ISOCITRATE DEHYDROGENASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.R.STROUD,J.FINER-MOORE . 415 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19359.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 294 70.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 35 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 0.5 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 . 32 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 31.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.9 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 1 0 0 1 1 0 3 0 1 1 1 0 2 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 3 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 2 3 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 0 0 0 0 0 0 0 0 0 1 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 0 231 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -36.5 93.1 36.1 8.8 2 3 A S - 0 0 60 1,-0.2 75,-0.0 2,-0.0 0, 0.0 -0.120 360.0-165.0 -48.6 140.5 93.4 39.6 10.2 3 4 A K + 0 0 130 2,-0.0 2,-0.6 0, 0.0 -1,-0.2 0.375 56.4 112.3-106.6 -4.1 96.5 41.5 9.1 4 5 A V - 0 0 16 61,-0.1 2,-0.6 64,-0.0 63,-0.1 -0.622 55.5-157.9 -75.2 116.1 96.1 44.1 11.8 5 6 A V - 0 0 119 -2,-0.6 61,-0.2 61,-0.3 -2,-0.0 -0.881 8.1-141.0-100.1 118.9 99.0 43.6 14.3 6 7 A V - 0 0 81 -2,-0.6 59,-0.1 1,-0.1 58,-0.1 -0.622 30.2-103.6 -81.5 132.3 98.3 45.1 17.8 7 8 A P - 0 0 29 0, 0.0 -1,-0.1 0, 0.0 56,-0.1 -0.293 18.2-142.7 -54.2 134.2 101.4 46.8 19.4 8 9 A A S S+ 0 0 112 1,-0.1 2,-0.5 -3,-0.0 -2,-0.0 0.910 95.7 49.1 -65.3 -46.4 103.1 44.7 22.1 9 10 A Q S S+ 0 0 74 2,-0.0 2,-0.1 -3,-0.0 -1,-0.1 -0.859 95.1 75.1 -94.2 127.0 103.7 47.8 24.1 10 11 A G - 0 0 22 -2,-0.5 2,-0.4 17,-0.1 52,-0.1 -0.361 60.8-132.0 140.4 144.7 100.5 49.8 24.4 11 12 A K B -a 26 0A 132 14,-3.5 16,-1.6 -2,-0.1 2,-0.2 -0.940 26.2-110.2-127.3 145.1 97.2 49.8 26.2 12 13 A K - 0 0 71 -2,-0.4 2,-0.2 14,-0.2 82,-0.1 -0.497 31.4-117.7 -76.0 137.5 93.7 50.2 25.0 13 14 A I - 0 0 0 14,-0.4 2,-0.3 81,-0.3 9,-0.2 -0.507 32.8-155.6 -72.6 139.1 91.8 53.4 25.9 14 15 A T E -B 21 0B 67 7,-2.0 7,-3.4 -2,-0.2 2,-0.4 -0.806 6.1-141.6-116.0 161.1 88.6 52.7 27.9 15 16 A L E +B 20 0B 43 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.986 23.8 165.1-126.0 132.7 85.4 54.6 28.4 16 17 A Q E > -B 19 0B 66 3,-2.7 3,-2.6 -2,-0.4 -2,-0.0 -0.987 68.2 -6.4-148.4 133.3 83.5 55.0 31.6 17 18 A N T 3 S- 0 0 115 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.797 128.1 -57.4 52.4 33.2 80.7 57.4 32.7 18 19 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 311,-0.1 -1,-0.3 0.413 117.3 108.9 81.9 -3.0 81.2 59.2 29.4 19 20 A K E < -B 16 0B 167 -3,-2.6 -3,-2.7 2,-0.0 2,-0.3 -0.884 66.2-127.8-111.6 139.6 84.8 59.9 30.1 20 21 A L E -B 15 0B 49 -2,-0.4 2,-0.7 -5,-0.2 -5,-0.2 -0.617 10.6-149.3 -81.3 143.6 87.8 58.4 28.3 21 22 A N E -B 14 0B 109 -7,-3.4 -7,-2.0 -2,-0.3 345,-0.0 -0.947 20.0-169.6-115.5 101.0 90.5 56.8 30.4 22 23 A V - 0 0 28 -2,-0.7 -9,-0.1 -9,-0.2 -10,-0.1 -0.875 9.3-146.3-100.6 118.4 93.6 57.2 28.4 23 24 A P - 0 0 18 0, 0.0 -10,-0.0 0, 0.0 37,-0.0 -0.181 29.6-107.9 -71.7 172.4 96.8 55.4 29.5 24 25 A E S S+ 0 0 108 1,-0.3 37,-2.8 36,-0.1 -2,-0.0 0.687 120.2 43.6 -74.8 -15.3 100.2 56.9 29.0 25 26 A N S S+ 0 0 60 35,-0.2 -14,-3.5 37,-0.1 -1,-0.3 -0.519 84.1 177.4-126.7 62.3 100.8 54.3 26.3 26 27 A P B -a 11 0A 0 0, 0.0 37,-3.1 0, 0.0 2,-0.6 -0.347 29.5-128.6 -73.1 146.4 97.5 54.3 24.3 27 28 A I E -c 63 0C 7 -16,-1.6 -14,-0.4 35,-0.2 69,-0.3 -0.847 28.2-169.2 -90.9 120.9 97.0 52.2 21.2 28 29 A I E -c 64 0C 0 35,-1.6 37,-2.3 -2,-0.6 69,-0.2 -0.960 12.2-142.2-118.5 115.7 95.8 54.5 18.4 29 30 A P E -c 65 0C 0 0, 0.0 69,-1.9 0, 0.0 2,-0.4 -0.484 20.8-170.4 -72.0 144.5 94.5 53.0 15.2 30 31 A Y E -cd 66 98C 36 35,-2.3 37,-2.3 67,-0.2 2,-0.6 -1.000 18.9-152.9-142.6 138.3 95.3 54.8 11.9 31 32 A I E - d 0 99C 3 67,-2.2 69,-2.5 -2,-0.4 37,-0.1 -0.961 15.1-146.4-109.1 118.6 94.2 54.5 8.3 32 33 A E - 0 0 48 -2,-0.6 9,-0.3 35,-0.5 -1,-0.2 0.894 34.3-138.7 -49.8 -50.4 96.8 55.7 5.9 33 34 A G - 0 0 4 36,-0.3 69,-0.2 67,-0.3 5,-0.2 0.227 19.3 -79.4 94.7 139.9 94.3 57.0 3.3 34 35 A D S > S- 0 0 13 67,-1.1 3,-1.9 66,-0.2 2,-0.0 -0.061 93.6 -0.9 -64.6 169.4 94.4 56.7 -0.5 35 36 A G T > S+ 0 0 24 1,-0.3 3,-1.7 2,-0.2 306,-0.2 -0.243 138.8 12.2 54.2-122.4 96.5 59.0 -2.7 36 37 A I T >> S+ 0 0 8 304,-2.8 4,-2.8 1,-0.3 3,-1.8 0.450 104.2 92.1 -67.8 -0.3 98.5 61.5 -0.8 37 38 A G H <> S+ 0 0 0 -3,-1.9 4,-2.0 1,-0.3 -1,-0.3 0.859 78.9 64.7 -60.4 -28.8 97.7 59.7 2.4 38 39 A V H <4 S+ 0 0 64 -3,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.709 112.5 32.4 -64.6 -22.4 101.0 58.0 1.6 39 40 A D H <> S+ 0 0 14 -3,-1.8 4,-1.1 -4,-0.1 -2,-0.2 0.843 121.2 44.5-100.3 -51.5 102.7 61.4 2.1 40 41 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 -3,-0.2 0.886 105.9 59.3 -64.4 -43.5 100.7 63.2 4.8 41 42 A T H X S+ 0 0 3 -4,-2.0 4,-2.8 -5,-0.3 -1,-0.2 0.893 104.1 49.7 -56.0 -45.8 100.3 60.3 7.2 42 43 A P H > S+ 0 0 63 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.892 112.1 49.0 -62.1 -37.9 104.0 59.8 7.7 43 44 A A H X S+ 0 0 7 -4,-1.1 4,-2.4 2,-0.2 5,-0.2 0.912 111.5 50.0 -65.8 -41.0 104.4 63.5 8.4 44 45 A M H X S+ 0 0 1 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.920 109.0 51.6 -63.1 -44.9 101.5 63.3 10.9 45 46 A L H X S+ 0 0 34 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.931 112.4 45.9 -59.1 -45.7 103.0 60.4 12.7 46 47 A K H X S+ 0 0 115 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.901 114.6 45.5 -66.4 -43.6 106.4 62.1 13.1 47 48 A V H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 -1,-0.2 0.918 113.6 49.3 -68.0 -41.2 105.0 65.5 14.3 48 49 A V H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 5,-0.3 0.956 111.8 48.8 -62.8 -47.4 102.5 63.9 16.7 49 50 A D H X S+ 0 0 58 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.891 113.1 48.0 -58.5 -40.3 105.3 61.7 18.2 50 51 A A H X S+ 0 0 25 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.939 110.7 52.0 -65.1 -46.2 107.5 64.8 18.5 51 52 A A H X S+ 0 0 0 -4,-3.0 4,-2.9 1,-0.2 -2,-0.2 0.929 115.2 39.3 -56.5 -51.8 104.7 66.7 20.1 52 53 A V H X S+ 0 0 3 -4,-2.7 4,-2.6 2,-0.2 8,-0.3 0.905 113.5 55.1 -68.2 -39.8 104.0 64.1 22.8 53 54 A E H <>S+ 0 0 107 -4,-2.5 5,-1.2 -5,-0.3 4,-0.5 0.923 116.1 38.7 -58.0 -44.9 107.6 63.3 23.3 54 55 A K H ><5S+ 0 0 107 -4,-2.7 3,-0.5 3,-0.2 -2,-0.2 0.946 115.9 50.9 -71.2 -51.2 108.3 67.0 24.0 55 56 A A H 3<5S+ 0 0 26 -4,-2.9 -2,-0.2 -5,-0.3 -3,-0.2 0.919 125.8 23.7 -53.9 -52.6 105.1 67.7 26.0 56 57 A Y T ><5S- 0 0 27 -4,-2.6 3,-1.9 -5,-0.2 -1,-0.2 0.293 102.2-125.3-101.2 8.1 105.4 64.8 28.4 57 58 A K T < 5S- 0 0 172 -3,-0.5 -3,-0.2 -4,-0.5 -4,-0.2 0.928 73.9 -46.1 47.2 59.7 109.2 64.3 28.2 58 59 A G T 3 + 0 0 1 -2,-0.4 3,-0.5 14,-0.1 -36,-0.3 -0.941 54.9 10.2-165.2 141.5 90.1 51.1 4.5 70 71 A G T >> S- 0 0 0 12,-3.4 4,-1.5 -2,-0.3 3,-1.1 -0.445 118.5 -11.5 88.9-157.7 89.9 52.2 0.9 71 72 A E H 3> S+ 0 0 89 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.849 136.3 52.3 -48.9 -40.5 92.2 51.3 -1.9 72 73 A K H <> S+ 0 0 58 -3,-0.5 4,-1.9 1,-0.2 -1,-0.3 0.809 100.5 61.6 -70.3 -29.0 94.8 49.9 0.5 73 74 A S H <>>S+ 0 0 0 -3,-1.1 4,-3.3 9,-0.2 5,-0.7 0.948 103.2 50.5 -62.3 -44.9 92.3 47.7 2.1 74 75 A T H X5S+ 0 0 10 -4,-1.5 4,-1.3 1,-0.2 -1,-0.2 0.874 110.3 49.1 -60.6 -39.1 91.7 45.9 -1.2 75 76 A Q H <5S+ 0 0 146 -4,-1.3 -1,-0.2 2,-0.2 -2,-0.2 0.827 120.7 36.8 -70.2 -30.9 95.5 45.4 -1.7 76 77 A V H <5S+ 0 0 47 -4,-1.9 -2,-0.2 -3,-0.2 -3,-0.2 0.944 133.3 19.8 -85.6 -57.7 95.8 44.0 1.9 77 78 A Y H <5S- 0 0 58 -4,-3.3 -3,-0.2 4,-0.3 2,-0.2 0.590 116.7 -88.5 -92.3 -14.5 92.6 42.0 2.4 78 79 A G ><< - 0 0 27 -4,-1.3 3,-1.5 -5,-0.7 -1,-0.3 -0.590 52.3 -39.3 135.2 171.3 91.5 41.4 -1.1 79 80 A Q T 3 S+ 0 0 191 1,-0.3 -1,-0.2 -2,-0.2 -5,-0.1 0.761 124.9 18.4 -36.3 -62.6 89.6 42.3 -4.3 80 81 A D T 3 S+ 0 0 79 -3,-0.1 2,-1.2 -6,-0.1 3,-0.3 0.160 89.0 113.0-107.7 20.4 86.4 43.7 -3.0 81 82 A V < + 0 0 34 -3,-1.5 -4,-0.3 1,-0.2 -3,-0.2 -0.716 23.1 148.5 -95.9 87.7 87.2 44.6 0.7 82 83 A W S S+ 0 0 49 -2,-1.2 -12,-3.4 1,-0.3 -9,-0.2 0.739 79.6 19.7 -86.2 -28.0 87.1 48.4 0.7 83 84 A L S S- 0 0 38 -3,-0.3 -1,-0.3 -14,-0.2 -14,-0.1 -0.790 80.1-153.0-147.3 95.6 85.9 48.5 4.3 84 85 A P >> - 0 0 11 0, 0.0 3,-1.2 0, 0.0 4,-1.0 -0.397 23.1-123.8 -68.8 147.7 86.5 45.4 6.5 85 86 A A H 3> S+ 0 0 70 1,-0.3 4,-2.2 2,-0.2 3,-0.3 0.858 110.3 63.1 -60.2 -33.7 84.2 44.8 9.5 86 87 A E H 3> S+ 0 0 34 1,-0.2 4,-3.5 2,-0.2 -1,-0.3 0.763 93.5 61.1 -62.9 -29.4 87.3 44.7 11.7 87 88 A T H <> S+ 0 0 0 -3,-1.2 4,-2.6 2,-0.2 5,-0.3 0.940 108.8 42.2 -64.1 -44.3 88.0 48.3 10.9 88 89 A L H X S+ 0 0 21 -4,-1.0 4,-1.9 -3,-0.3 -2,-0.2 0.900 117.4 48.8 -67.4 -38.8 84.7 49.4 12.4 89 90 A D H X S+ 0 0 99 -4,-2.2 4,-2.9 2,-0.2 -2,-0.2 0.913 113.0 47.2 -65.5 -44.1 85.3 46.9 15.3 90 91 A L H X S+ 0 0 21 -4,-3.5 4,-2.8 2,-0.2 -2,-0.2 0.916 111.2 48.2 -66.8 -46.5 88.8 48.2 15.9 91 92 A I H X S+ 0 0 0 -4,-2.6 4,-0.9 2,-0.2 241,-0.3 0.950 116.1 45.8 -60.5 -45.7 87.9 51.9 15.9 92 93 A R H >< S+ 0 0 93 -4,-1.9 3,-0.9 -5,-0.3 -2,-0.2 0.951 114.2 49.0 -59.4 -48.9 85.0 51.2 18.2 93 94 A E H 3< S+ 0 0 72 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.834 117.6 39.2 -60.4 -40.2 87.2 49.0 20.4 94 95 A Y H 3< S- 0 0 16 -4,-2.8 2,-2.6 -5,-0.1 -81,-0.3 0.417 92.8-148.3 -95.1 3.5 90.0 51.5 20.7 95 96 A R S << S+ 0 0 26 -4,-0.9 237,-1.5 -3,-0.9 2,-0.4 -0.039 73.6 58.7 59.0 -37.0 87.7 54.6 21.0 96 97 A V E + e 0 332C 0 -2,-2.6 2,-0.3 -69,-0.3 237,-0.2 -0.985 60.5 150.2-130.1 126.8 90.1 57.0 19.2 97 98 A A E - e 0 333C 0 235,-2.0 237,-2.8 -2,-0.4 2,-0.3 -0.950 24.1-149.6-146.6 163.6 91.5 56.7 15.7 98 99 A I E -de 30 334C 0 -69,-1.9 -67,-2.2 -2,-0.3 2,-0.3 -0.934 12.5-169.2-135.1 156.9 92.7 58.9 12.8 99 100 A K E -de 31 335C 2 235,-1.7 237,-1.8 -2,-0.3 -67,-0.2 -0.995 16.9-127.4-150.1 155.3 92.8 58.5 9.0 100 101 A G - 0 0 0 -69,-2.5 -67,-0.3 -2,-0.3 -66,-0.2 -0.134 61.3 -50.0 -85.8-173.3 94.2 60.0 5.8 101 102 A P - 0 0 2 0, 0.0 -67,-1.1 0, 0.0 2,-0.3 -0.371 61.4-162.5 -62.1 136.2 92.2 61.1 2.6 102 103 A L - 0 0 11 -69,-0.2 2,-0.3 234,-0.2 238,-0.2 -0.856 7.1-163.7-122.6 154.7 89.8 58.3 1.5 103 104 A T - 0 0 64 -2,-0.3 -32,-0.2 236,-0.1 -69,-0.0 -0.978 13.2-139.4-138.7 152.2 88.0 57.8 -1.8 104 105 A T - 0 0 41 -2,-0.3 8,-0.1 -34,-0.1 2,-0.1 -0.937 25.8-125.4-112.8 130.3 85.1 55.6 -3.0 105 106 A P - 0 0 37 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.375 19.8-135.2 -71.7 153.3 85.3 53.9 -6.4 106 107 A V S S+ 0 0 144 1,-0.1 5,-0.1 3,-0.1 0, 0.0 -0.842 78.4 42.9-110.9 148.5 82.6 54.4 -9.1 107 108 A G S S+ 0 0 84 -2,-0.3 -1,-0.1 3,-0.1 0, 0.0 0.114 95.6 76.4 108.2 -20.2 81.0 51.7 -11.2 108 109 A G S S- 0 0 56 -3,-0.2 3,-0.1 2,-0.1 -2,-0.1 0.218 102.6-115.0-106.6 12.6 80.5 49.1 -8.4 109 110 A G + 0 0 78 1,-0.2 2,-0.3 -4,-0.0 -3,-0.1 0.748 65.0 150.0 62.4 21.7 77.5 50.7 -6.8 110 111 A I - 0 0 61 -5,-0.3 2,-0.2 1,-0.0 -1,-0.2 -0.674 36.6-141.2 -86.2 142.4 79.6 51.3 -3.6 111 112 A R - 0 0 139 -2,-0.3 5,-0.1 1,-0.2 -1,-0.0 -0.682 44.9 -52.0-103.0 160.9 78.6 54.4 -1.6 112 113 A S > - 0 0 47 -2,-0.2 4,-2.2 1,-0.1 -1,-0.2 0.058 40.7-157.4 -34.5 117.5 80.9 56.8 0.2 113 114 A L H > S+ 0 0 7 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.906 94.9 56.4 -65.9 -41.9 83.3 55.0 2.5 114 115 A N H > S+ 0 0 36 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.882 112.0 42.6 -56.3 -41.5 83.8 58.2 4.6 115 116 A V H > S+ 0 0 23 2,-0.2 4,-3.0 1,-0.2 5,-0.4 0.844 108.5 59.4 -74.4 -33.5 80.0 58.2 5.1 116 117 A A H X S+ 0 0 18 -4,-2.2 4,-2.5 1,-0.2 5,-0.2 0.929 108.2 46.2 -59.8 -43.7 80.0 54.4 5.7 117 118 A L H X S+ 0 0 1 -4,-2.6 4,-1.9 2,-0.2 6,-0.3 0.948 114.5 45.9 -64.2 -50.0 82.4 55.0 8.6 118 119 A R H <>S+ 0 0 19 -4,-1.9 5,-2.7 1,-0.2 -2,-0.2 0.921 118.9 40.5 -59.4 -50.2 80.4 57.9 10.1 119 120 A Q H ><5S+ 0 0 70 -4,-3.0 3,-0.7 3,-0.2 -1,-0.2 0.890 115.3 49.5 -69.0 -42.2 77.0 56.2 9.9 120 121 A E H 3<5S+ 0 0 128 -4,-2.5 -1,-0.2 -5,-0.4 -2,-0.2 0.808 117.3 39.9 -70.3 -29.4 78.1 52.7 10.9 121 122 A L T 3<5S- 0 0 24 -4,-1.9 209,-0.3 -5,-0.2 210,-0.3 0.352 110.2-123.4 -98.0 5.3 80.0 53.9 14.0 122 123 A D T < 5 + 0 0 69 -3,-0.7 2,-2.5 1,-0.2 207,-0.4 0.839 46.4 169.7 54.9 36.7 77.2 56.4 14.7 123 124 A L < + 0 0 1 -5,-2.7 205,-0.2 -6,-0.3 -1,-0.2 -0.484 3.3 170.6 -77.8 72.7 79.7 59.2 14.6 124 125 A Y + 0 0 18 -2,-2.5 30,-2.5 -3,-0.2 2,-0.5 0.504 49.8 76.4 -66.3 -8.9 76.9 61.8 14.6 125 126 A I E -FG 153 327C 9 202,-2.2 202,-2.4 28,-0.2 2,-0.8 -0.929 55.5-170.8-111.9 120.8 79.1 64.8 15.2 126 127 A C E -FG 152 326C 0 26,-2.6 26,-2.8 -2,-0.5 2,-0.7 -0.930 16.0-163.7-107.0 102.1 81.2 66.3 12.4 127 128 A L E +FG 151 325C 15 198,-2.7 198,-1.1 -2,-0.8 24,-0.2 -0.837 14.9 171.8 -93.8 116.0 83.4 68.8 14.1 128 129 A R E -F 150 0C 16 22,-2.5 22,-2.5 -2,-0.7 2,-0.6 -0.848 10.9-168.7-126.3 92.2 85.1 71.3 11.8 129 130 A P E -F 149 0C 30 0, 0.0 2,-0.6 0, 0.0 20,-0.3 -0.734 7.3-166.7 -84.4 118.3 86.9 74.2 13.6 130 131 A V E +F 148 0C 8 18,-2.6 18,-2.9 -2,-0.6 2,-0.3 -0.917 20.6 148.9-111.2 115.2 87.9 76.9 11.1 131 132 A R E -F 147 0C 79 -2,-0.6 2,-0.3 16,-0.2 16,-0.2 -0.882 43.1-107.4-134.1 165.2 90.4 79.5 12.2 132 133 A Y - 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0 0 9 1,-0.1 3,-0.5 38,-0.1 4,-0.2 -0.580 27.1-167.3 -75.9 118.2 100.4 70.0 2.6 352 353 A P > + 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.454 59.7 107.8 -84.8 1.4 100.1 67.7 5.7 353 354 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -32,-0.2 0.797 73.6 52.8 -47.4 -40.4 98.5 70.6 7.6 354 355 A S H > S+ 0 0 0 -34,-1.2 4,-2.2 -3,-0.5 -30,-0.2 0.993 113.8 38.8 -62.5 -61.8 95.0 69.1 7.5 355 356 A I H > S+ 0 0 0 -4,-0.2 4,-1.8 1,-0.2 -2,-0.2 0.890 117.5 51.9 -58.2 -39.8 95.8 65.6 8.9 356 357 A I H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.937 111.2 45.8 -63.9 -46.1 98.3 67.1 11.4 357 358 A L H X S+ 0 0 1 -4,-2.4 4,-1.7 -5,-0.3 -1,-0.2 0.823 110.5 54.5 -66.9 -29.5 95.8 69.6 12.8 358 359 A S H X S+ 0 0 0 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.842 106.7 51.9 -71.8 -30.6 93.2 66.8 12.9 359 360 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.829 104.3 56.2 -72.5 -31.1 95.7 64.9 15.0 360 361 A E H X S+ 0 0 22 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.896 107.6 48.7 -66.5 -38.6 96.0 67.9 17.3 361 362 A M H X S+ 0 0 19 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.859 109.8 53.6 -65.6 -37.1 92.2 67.7 17.7 362 363 A M H X S+ 0 0 0 -4,-1.5 4,-1.3 2,-0.2 -2,-0.2 0.958 108.7 47.0 -62.0 -51.3 92.8 64.0 18.5 363 364 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.4 1,-0.2 3,-0.6 0.924 112.5 49.5 -57.1 -46.0 95.4 64.7 21.2 364 365 A R H ><5S+ 0 0 85 -4,-2.3 3,-1.7 1,-0.3 -1,-0.2 0.886 107.1 55.7 -61.6 -37.9 93.1 67.3 22.8 365 366 A H H 3<5S+ 0 0 69 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.784 104.9 53.6 -64.5 -29.2 90.2 64.8 22.7 366 367 A M T <<5S- 0 0 11 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.360 123.4-107.6 -85.2 1.6 92.4 62.4 24.6 367 368 A G T < 5S+ 0 0 48 -3,-1.7 2,-1.6 -5,-0.2 3,-0.3 0.469 84.6 128.8 84.2 1.0 93.0 65.1 27.3 368 369 A W >< + 0 0 7 -5,-2.4 4,-2.0 1,-0.2 3,-0.4 -0.393 21.5 153.4 -87.8 60.6 96.6 65.5 26.0 369 370 A T H > + 0 0 51 -2,-1.6 4,-2.7 -5,-0.2 -1,-0.2 0.792 63.6 60.3 -59.9 -33.9 96.2 69.3 25.7 370 371 A E H > S+ 0 0 102 -3,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.915 108.8 43.8 -63.1 -43.0 99.9 70.1 26.2 371 372 A A H > S+ 0 0 0 -3,-0.4 4,-1.7 2,-0.2 -2,-0.2 0.923 112.6 52.8 -67.3 -43.4 100.8 68.0 23.1 372 373 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 3,-0.3 0.929 108.0 50.8 -56.9 -47.9 97.9 69.5 21.1 373 374 A D H X S+ 0 0 72 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.845 105.5 56.5 -59.6 -36.5 99.1 73.0 22.0 374 375 A L H X S+ 0 0 27 -4,-1.5 4,-2.3 2,-0.2 -1,-0.2 0.878 106.7 50.1 -64.2 -37.2 102.6 72.2 20.8 375 376 A I H X S+ 0 0 0 -4,-1.7 4,-2.8 -3,-0.3 -2,-0.2 0.938 112.8 44.0 -67.5 -48.2 101.2 71.2 17.4 376 377 A V H X S+ 0 0 24 -4,-2.1 4,-2.6 1,-0.2 -2,-0.2 0.891 113.5 53.3 -64.9 -33.7 99.2 74.4 16.9 377 378 A K H X S+ 0 0 109 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.921 110.9 46.2 -65.3 -42.7 102.2 76.3 18.2 378 379 A G H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.927 111.2 51.9 -64.6 -46.4 104.4 74.6 15.6 379 380 A M H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.3 0.932 110.4 48.2 -54.7 -51.4 101.9 75.2 12.8 380 381 A E H X S+ 0 0 76 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.917 114.1 45.8 -58.5 -46.2 101.7 78.9 13.6 381 382 A G H X S+ 0 0 19 -4,-2.2 4,-1.0 -5,-0.2 -2,-0.2 0.929 115.5 45.6 -64.5 -46.0 105.5 79.3 13.7 382 383 A A H ><>S+ 0 0 0 -4,-2.9 5,-1.5 2,-0.2 3,-0.9 0.972 117.8 41.9 -61.8 -55.2 106.1 77.3 10.5 383 384 A I H ><5S+ 0 0 0 -4,-2.9 3,-2.5 1,-0.3 -2,-0.2 0.965 115.4 50.7 -56.9 -51.4 103.3 79.0 8.5 384 385 A N H 3<5S+ 0 0 99 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.2 0.665 102.7 61.7 -61.7 -16.8 104.3 82.4 9.9 385 386 A A T <<5S- 0 0 58 -4,-1.0 -1,-0.3 -3,-0.9 15,-0.2 0.373 107.1-128.5 -88.4 1.6 107.9 81.7 9.0 386 387 A K T < 5 + 0 0 98 -3,-2.5 14,-2.3 1,-0.2 2,-1.0 0.718 69.8 132.5 55.8 23.3 106.7 81.5 5.3 387 388 A T E < +o 400 0E 18 -5,-1.5 -1,-0.2 12,-0.2 2,-0.2 -0.815 39.9 138.5-104.2 87.2 108.5 78.2 5.2 388 389 A V E -o 401 0E 1 12,-1.1 14,-2.7 -2,-1.0 2,-0.1 -0.689 53.5 -85.5-129.3 179.0 105.7 76.3 3.5 389 390 A T E >> -o 402 0E 0 12,-0.2 4,-2.8 -2,-0.2 3,-1.5 -0.327 53.0 -91.3 -81.5 169.2 104.6 73.7 0.9 390 391 A Y H 3> S+ 0 0 56 -41,-0.5 4,-3.2 12,-0.5 5,-0.2 0.847 120.9 60.4 -48.7 -47.3 103.9 74.4 -2.8 391 392 A D H 34 S+ 0 0 34 -42,-0.3 -1,-0.3 1,-0.2 4,-0.1 0.775 116.9 32.7 -56.0 -30.2 100.2 75.2 -2.3 392 393 A F H X4 S+ 0 0 6 -3,-1.5 3,-1.8 2,-0.1 -2,-0.2 0.885 118.1 54.1 -88.8 -49.5 101.0 78.0 0.0 393 394 A E H >< S+ 0 0 57 -4,-2.8 3,-2.2 1,-0.3 6,-0.2 0.830 98.1 62.5 -53.0 -43.5 104.3 79.1 -1.7 394 395 A R T 3< S+ 0 0 172 -4,-3.2 -1,-0.3 1,-0.3 -3,-0.1 0.644 106.1 47.7 -60.8 -17.9 102.7 79.5 -5.1 395 396 A L T < S+ 0 0 106 -3,-1.8 -1,-0.3 -5,-0.2 2,-0.3 0.274 109.4 65.9-106.4 9.6 100.5 82.2 -3.8 396 397 A M < - 0 0 31 -3,-2.2 2,-0.4 -4,-0.1 3,-0.2 -0.808 68.9-129.9-129.3 170.2 103.3 84.1 -2.0 397 398 A D S S+ 0 0 147 -2,-0.3 3,-0.1 1,-0.2 -3,-0.0 -0.916 88.4 9.3-119.2 141.5 106.5 86.1 -2.5 398 399 A G S S+ 0 0 80 -2,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.804 89.9 141.7 61.3 32.2 109.8 85.4 -0.7 399 400 A A - 0 0 17 -6,-0.2 2,-0.7 -3,-0.2 -1,-0.2 -0.759 54.1-120.1-102.8 150.7 108.5 82.1 0.8 400 401 A K E -o 387 0E 137 -14,-2.3 -12,-1.1 -2,-0.3 2,-0.3 -0.832 25.0-133.3 -95.8 115.9 110.7 79.1 1.2 401 402 A L E -o 388 0E 97 -2,-0.7 2,-0.3 -14,-0.2 -12,-0.2 -0.531 30.1-176.2 -67.3 127.2 109.3 76.1 -0.7 402 403 A L E -o 389 0E 16 -14,-2.7 -12,-0.5 -2,-0.3 2,-0.1 -0.836 23.3-117.2-124.3 157.2 109.3 73.0 1.5 403 404 A K > - 0 0 112 -2,-0.3 4,-2.4 -14,-0.1 -54,-0.3 -0.405 38.3 -99.3 -85.3 169.5 108.4 69.4 0.8 404 405 A C H > S+ 0 0 0 -56,-2.8 4,-2.0 1,-0.2 3,-0.4 0.969 127.2 41.1 -52.2 -56.1 105.5 67.6 2.7 405 406 A S H > S+ 0 0 49 -57,-0.4 4,-2.2 1,-0.2 -1,-0.2 0.896 113.0 55.1 -59.9 -42.3 108.0 65.9 5.1 406 407 A E H > S+ 0 0 83 -58,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.829 105.9 51.1 -61.7 -35.6 110.0 69.1 5.3 407 408 A F H X S+ 0 0 0 -4,-2.4 4,-2.3 -3,-0.4 -1,-0.2 0.897 105.6 57.0 -68.9 -39.2 106.9 71.1 6.4 408 409 A G H X S+ 0 0 2 -4,-2.0 4,-2.2 1,-0.2 3,-0.3 0.966 108.4 46.3 -53.5 -51.3 106.3 68.5 9.0 409 410 A D H X S+ 0 0 54 -4,-2.2 4,-3.4 1,-0.2 -1,-0.2 0.883 106.7 58.3 -57.6 -42.8 109.8 69.2 10.4 410 411 A A H X S+ 0 0 0 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.909 106.6 48.7 -54.0 -44.5 109.2 72.9 10.2 411 412 A I H >< S+ 0 0 0 -4,-2.3 3,-0.6 -3,-0.3 4,-0.3 0.947 112.1 48.2 -61.6 -48.2 106.2 72.4 12.5 412 413 A I H >< S+ 0 0 40 -4,-2.2 3,-1.9 1,-0.3 -2,-0.2 0.936 109.0 54.0 -57.8 -45.9 108.3 70.3 14.9 413 414 A E H 3< S+ 0 0 146 -4,-3.4 -1,-0.3 1,-0.3 -2,-0.2 0.771 107.7 51.4 -60.3 -28.7 111.0 72.9 14.8 414 415 A N T << 0 0 54 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.378 360.0 360.0 -91.7 4.0 108.5 75.6 15.9 415 416 A M < 0 0 29 -3,-1.9 -1,-0.2 -4,-0.3 -2,-0.2 0.727 360.0 360.0 -71.5 360.0 107.2 73.6 18.9