==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER AMINOTRANSFERASE 15-JUN-99 1QIT . COMPND 2 MOLECULE: ASPARTATE AMINOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.J.JEFFERY,L.M.GLOSS,G.A.PETSKO,D.RINGE . 396 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18054.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 5.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 21 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 24 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 151 38.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.3 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 1 0 2 1 0 2 2 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 RESIDUES PER ALPHA HELIX . 1 1 0 1 1 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 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 5 A M 0 0 188 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -30.9 41.5 -14.9 -13.9 2 6 A F > + 0 0 157 1,-0.2 3,-1.8 2,-0.1 0, 0.0 0.454 360.0 102.9-100.1 -4.4 39.4 -16.7 -11.3 3 7 A E T 3 S+ 0 0 157 1,-0.3 -1,-0.2 3,-0.0 0, 0.0 0.747 88.4 39.5 -47.2 -39.1 41.0 -20.2 -11.5 4 8 A N T 3 S+ 0 0 156 -3,-0.3 -1,-0.3 2,-0.1 2,-0.2 0.255 79.3 127.2-100.5 8.9 42.9 -19.8 -8.2 5 9 A I < - 0 0 119 -3,-1.8 2,-0.3 1,-0.0 -3,-0.0 -0.523 52.4-142.3 -69.3 129.5 40.4 -17.9 -6.1 6 10 A T - 0 0 125 -2,-0.2 -2,-0.1 1,-0.1 -1,-0.0 -0.750 23.6 -98.7 -95.0 143.4 40.0 -19.8 -2.9 7 11 A A - 0 0 87 -2,-0.3 -1,-0.1 1,-0.1 3,-0.1 -0.339 35.3-121.7 -60.1 140.0 36.7 -20.1 -1.2 8 12 A A - 0 0 89 1,-0.1 2,-0.1 -3,-0.0 -1,-0.1 -0.495 31.5-105.5 -78.9 151.4 35.9 -17.7 1.6 9 13 A P - 0 0 121 0, 0.0 -1,-0.1 0, 0.0 2,-0.0 -0.478 48.1 -90.1 -73.0 152.1 35.1 -19.2 5.0 10 14 A A - 0 0 82 -2,-0.1 4,-0.0 1,-0.1 6,-0.0 -0.333 44.0-100.8 -68.5 147.5 31.4 -19.0 5.9 11 15 A D > - 0 0 59 1,-0.1 4,-1.4 -3,-0.1 5,-0.4 -0.523 28.3-134.4 -65.9 127.9 30.2 -16.0 7.8 12 16 A P T 4 S+ 0 0 67 0, 0.0 359,-0.3 0, 0.0 -1,-0.1 0.735 99.8 23.4 -57.9 -23.9 30.0 -17.1 11.4 13 17 A I T >> S+ 0 0 11 357,-0.1 4,-0.8 3,-0.1 3,-0.8 0.824 129.6 38.1-106.5 -60.7 26.6 -15.4 11.8 14 18 A L T 34 S+ 0 0 105 1,-0.2 4,-0.5 2,-0.2 3,-0.4 0.816 113.9 54.6 -64.5 -32.8 25.0 -15.1 8.3 15 19 A G T 3X S+ 0 0 11 -4,-1.4 4,-1.4 1,-0.2 3,-0.4 0.724 99.0 64.6 -73.6 -21.2 26.3 -18.5 7.1 16 20 A L H <> S+ 0 0 8 -3,-0.8 4,-1.8 -5,-0.4 -1,-0.2 0.850 93.6 60.3 -66.2 -38.0 24.6 -20.1 10.1 17 21 A A H X S+ 0 0 31 -4,-0.8 4,-1.0 -3,-0.4 -1,-0.2 0.758 103.7 52.4 -62.2 -25.2 21.3 -19.0 8.6 18 22 A D H > S+ 0 0 115 -4,-0.5 4,-2.4 -3,-0.4 -1,-0.2 0.885 106.6 49.0 -76.1 -46.2 22.1 -21.1 5.5 19 23 A L H < S+ 0 0 79 -4,-1.4 4,-0.3 1,-0.2 -2,-0.2 0.856 111.0 51.1 -58.7 -44.8 22.8 -24.4 7.4 20 24 A F H >< S+ 0 0 30 -4,-1.8 3,-0.7 2,-0.2 -1,-0.2 0.866 109.6 51.4 -61.9 -37.8 19.7 -24.0 9.4 21 25 A R H 3< S+ 0 0 190 -4,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.939 109.9 48.2 -62.5 -52.3 17.8 -23.5 6.1 22 26 A A T 3< S+ 0 0 77 -4,-2.4 2,-0.7 2,-0.1 -1,-0.2 0.489 89.0 109.0 -67.5 -4.1 19.2 -26.6 4.5 23 27 A D < - 0 0 21 -3,-0.7 5,-0.1 -4,-0.3 -3,-0.0 -0.675 49.1-170.8 -82.8 112.5 18.3 -28.5 7.7 24 28 A E + 0 0 192 -2,-0.7 -1,-0.1 0, 0.0 -2,-0.1 0.313 47.0 122.2 -83.5 5.9 15.4 -30.9 7.1 25 29 A R > - 0 0 85 1,-0.1 3,-0.5 2,-0.0 -2,-0.1 -0.481 57.7-144.4 -70.3 143.9 15.1 -31.6 10.8 26 30 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.937 91.7 43.9 -76.5 -45.4 11.6 -30.9 12.2 27 31 A G T 3 S+ 0 0 54 2,-0.0 -2,-0.0 360,-0.0 338,-0.0 0.213 79.1 144.5 -88.2 20.4 12.4 -29.6 15.7 28 32 A K < - 0 0 55 -3,-0.5 2,-0.4 -5,-0.1 339,-0.2 -0.222 34.0-154.0 -62.8 144.4 15.3 -27.3 14.7 29 33 A I B -a 367 0A 11 337,-2.3 339,-2.8 1,-0.2 351,-0.1 -0.966 5.1-149.3-123.7 134.9 15.7 -24.1 16.7 30 34 A N + 0 0 28 -2,-0.4 338,-0.2 349,-0.2 -1,-0.2 0.998 37.8 143.3 -72.8 -80.3 17.3 -20.8 15.5 31 35 A L + 0 0 3 345,-0.1 345,-1.5 348,-0.1 339,-0.4 0.619 54.1 97.2 55.7 2.1 19.0 -18.6 18.2 32 36 A G + 0 0 0 337,-0.2 338,-0.2 343,-0.2 -1,-0.1 0.827 69.3 43.4 -87.3 -86.4 21.8 -17.7 15.8 33 37 A I S S- 0 0 47 -20,-0.2 2,-2.5 1,-0.1 -1,-0.1 -0.237 89.7-104.5 -66.7 147.1 21.4 -14.3 14.0 34 38 A G S S+ 0 0 7 -3,-0.1 2,-0.4 344,-0.0 -1,-0.1 -0.270 71.2 130.4 -73.1 60.4 20.2 -11.2 15.9 35 39 A V - 0 0 35 -2,-2.5 2,-0.2 312,-0.1 -4,-0.1 -0.916 55.6-120.7-117.5 131.2 16.6 -11.0 14.7 36 40 A Y - 0 0 19 -2,-0.4 2,-0.3 210,-0.1 343,-0.1 -0.486 24.7-166.4 -71.6 145.1 13.6 -10.7 17.0 37 41 A K - 0 0 43 341,-1.1 6,-0.2 -2,-0.2 343,-0.1 -0.970 11.7-137.4-130.2 143.1 10.9 -13.2 17.2 38 42 A D > - 0 0 22 4,-2.5 3,-2.6 -2,-0.3 4,-0.1 -0.286 47.9 -75.2 -89.1-179.1 7.5 -12.9 18.8 39 43 A E T 3 S+ 0 0 113 1,-0.3 344,-0.3 2,-0.1 -1,-0.0 0.657 132.4 52.9 -46.7 -26.9 5.7 -15.5 20.9 40 44 A T T 3 S- 0 0 77 2,-0.2 -1,-0.3 341,-0.1 3,-0.1 0.343 118.1-107.7 -97.5 5.1 4.9 -17.6 17.8 41 45 A G S < S+ 0 0 31 -3,-2.6 2,-0.3 1,-0.3 -2,-0.1 0.761 80.2 122.5 74.6 25.7 8.5 -17.7 16.5 42 46 A K - 0 0 134 -4,-0.1 -4,-2.5 2,-0.0 -1,-0.3 -0.794 59.5-139.0-115.7 162.3 7.8 -15.2 13.6 43 47 A T - 0 0 58 -2,-0.3 -6,-0.1 -6,-0.2 3,-0.0 -0.825 33.0-169.3-121.3 83.4 9.4 -11.9 12.8 44 48 A P - 0 0 64 0, 0.0 2,-0.4 0, 0.0 -8,-0.1 -0.302 29.8-104.9 -75.4 158.5 6.5 -9.7 11.7 45 49 A V - 0 0 68 1,-0.1 204,-0.1 205,-0.0 205,-0.1 -0.732 51.7-104.8 -76.6 131.8 6.6 -6.3 10.1 46 50 A L > - 0 0 16 202,-0.4 4,-2.4 -2,-0.4 5,-0.1 -0.221 18.6-126.2 -59.8 149.7 5.7 -3.9 12.9 47 51 A T H > S+ 0 0 87 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.914 112.8 52.3 -64.8 -42.0 2.2 -2.4 12.8 48 52 A S H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.850 111.5 50.0 -60.6 -36.1 3.6 1.2 12.9 49 53 A V H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.921 108.0 50.1 -68.9 -47.0 5.8 0.2 9.9 50 54 A K H X S+ 0 0 124 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.894 112.5 49.4 -58.2 -42.2 2.9 -1.3 7.9 51 55 A K H X S+ 0 0 113 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.922 109.8 48.9 -63.7 -46.9 0.9 1.9 8.4 52 56 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.910 109.2 56.0 -60.3 -38.5 3.8 4.2 7.4 53 57 A E H X S+ 0 0 43 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.897 105.9 47.5 -62.2 -40.7 4.2 2.0 4.3 54 58 A Q H X S+ 0 0 110 -4,-1.9 4,-2.5 1,-0.2 5,-0.3 0.914 110.6 55.9 -64.0 -43.3 0.5 2.5 3.2 55 59 A Y H X S+ 0 0 127 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.916 109.4 44.3 -51.3 -47.3 1.1 6.2 3.8 56 60 A L H X S+ 0 0 14 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.905 110.0 55.4 -66.5 -39.6 4.1 6.1 1.4 57 61 A L H < S+ 0 0 135 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.905 115.3 38.5 -60.4 -42.9 2.1 4.1 -1.2 58 62 A E H < S+ 0 0 140 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.832 125.5 37.5 -78.1 -28.9 -0.6 6.7 -1.3 59 63 A N H < S+ 0 0 87 -4,-2.3 2,-0.3 -5,-0.3 -2,-0.2 0.671 83.5 100.1-101.4 -19.8 1.7 9.7 -1.0 60 64 A E < + 0 0 67 -4,-2.7 3,-0.1 -5,-0.1 -4,-0.0 -0.530 35.3 175.3 -69.1 135.1 4.9 9.2 -3.0 61 66 A T + 0 0 143 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.479 63.0 25.6-116.6 -5.9 4.9 10.9 -6.3 62 67 A T - 0 0 93 2,-0.1 -1,-0.2 1,-0.0 0, 0.0 -0.983 43.7-157.1-155.7 156.6 8.5 10.1 -7.4 63 68 A K + 0 0 159 -2,-0.3 3,-0.1 -3,-0.1 225,-0.1 0.003 47.9 148.6-117.9 20.2 11.4 7.7 -7.0 64 69 A N - 0 0 116 1,-0.1 -2,-0.1 0, 0.0 0, 0.0 -0.252 59.7 -78.6 -56.9 146.0 13.9 10.4 -8.1 65 70 A Y - 0 0 180 1,-0.1 -1,-0.1 222,-0.0 2,-0.1 -0.063 40.6-133.5 -49.2 139.6 17.4 10.0 -6.5 66 71 A L - 0 0 46 220,-0.3 5,-0.1 1,-0.2 -1,-0.1 -0.383 37.9 -89.3 -81.5 169.3 17.9 11.3 -2.9 67 72 A G > - 0 0 43 3,-0.4 3,-2.2 -2,-0.1 -1,-0.2 -0.340 47.7 -94.0 -74.5 166.8 21.0 13.3 -2.3 68 73 A I T 3 S+ 0 0 50 1,-0.3 -1,-0.1 217,-0.2 -2,-0.1 0.836 128.0 46.6 -50.5 -39.2 24.2 11.5 -1.3 69 74 A D T 3 S- 0 0 44 1,-0.2 30,-2.2 29,-0.1 -1,-0.3 0.405 107.7-135.7 -86.9 1.7 23.4 12.0 2.4 70 75 A G < - 0 0 7 -3,-2.2 -3,-0.4 28,-0.2 -1,-0.2 -0.381 54.0 -0.6 86.9-160.0 19.7 10.9 2.1 71 76 A I >> - 0 0 27 1,-0.1 4,-1.8 -2,-0.1 3,-0.6 -0.594 58.7-145.6 -76.5 118.3 16.4 12.3 3.5 72 77 A P H 3> S+ 0 0 77 0, 0.0 4,-2.2 0, 0.0 -1,-0.1 0.834 98.5 52.1 -50.5 -45.7 17.1 15.5 5.7 73 78 A E H 3> S+ 0 0 76 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.814 105.9 55.9 -62.7 -39.5 14.3 14.8 8.2 74 79 A F H <> S+ 0 0 2 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.949 108.4 48.4 -59.1 -46.4 15.7 11.3 8.6 75 80 A G H X S+ 0 0 10 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.890 113.2 46.6 -59.9 -43.6 19.0 12.9 9.5 76 81 A R H X S+ 0 0 126 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.890 111.5 49.1 -65.2 -49.0 17.4 15.3 12.0 77 82 A C H X S+ 0 0 20 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.855 110.0 54.8 -59.6 -35.3 15.3 12.8 13.7 78 83 A T H X S+ 0 0 0 -4,-2.0 4,-2.6 -5,-0.2 -2,-0.2 0.944 106.4 49.2 -64.1 -49.2 18.4 10.6 14.1 79 84 A Q H X>S+ 0 0 25 -4,-2.0 4,-3.1 1,-0.2 5,-0.6 0.860 110.5 51.4 -59.1 -37.9 20.4 13.3 15.8 80 85 A E H X5S+ 0 0 84 -4,-1.8 4,-1.1 3,-0.2 -1,-0.2 0.871 110.8 48.0 -66.5 -39.8 17.6 14.0 18.3 81 86 A L H <5S+ 0 0 4 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.914 119.2 40.7 -64.9 -42.2 17.3 10.3 19.1 82 87 A L H <5S+ 0 0 1 -4,-2.6 -2,-0.2 -5,-0.1 -3,-0.2 0.942 133.3 14.9 -72.1 -50.2 21.1 10.1 19.6 83 88 A F H <5S- 0 0 13 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.1 0.617 110.1 -99.1-103.9 -18.7 21.9 13.3 21.4 84 89 A G ><< - 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0 0 9 -2,-0.3 4,-1.4 -341,-0.1 3,-0.7 -0.913 45.0-104.8-137.9 161.5 9.5 -18.8 22.9 382 394 A P T 34 S+ 0 0 64 0, 0.0 4,-0.4 0, 0.0 -342,-0.1 0.752 121.0 56.3 -59.1 -25.4 7.6 -20.7 25.6 383 395 A D T 34 S+ 0 0 148 -344,-0.3 3,-0.1 1,-0.2 -343,-0.1 0.806 114.4 33.7 -77.3 -36.2 7.0 -23.5 23.0 384 396 A N T <> S+ 0 0 30 -3,-0.7 4,-2.0 1,-0.1 5,-0.2 0.490 93.9 91.9 -99.2 -2.2 10.7 -24.1 22.2 385 397 A M H X S+ 0 0 3 -4,-1.4 4,-2.5 1,-0.2 5,-0.2 0.877 86.5 46.3 -58.9 -45.0 12.1 -23.4 25.7 386 398 A A H > S+ 0 0 36 -4,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.940 113.5 44.6 -68.6 -46.7 12.0 -27.0 26.9 387 399 A P H > S+ 0 0 63 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.910 116.6 50.2 -63.7 -35.3 13.5 -28.8 23.9 388 400 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.934 111.8 45.1 -63.7 -49.5 16.1 -26.1 23.8 389 401 A C H X S+ 0 0 0 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.819 111.3 55.4 -66.8 -29.2 17.0 -26.4 27.5 390 402 A E H X S+ 0 0 101 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.905 107.7 47.8 -68.7 -42.0 16.9 -30.2 27.2 391 403 A A H X S+ 0 0 4 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.926 111.6 51.9 -64.3 -45.2 19.5 -30.1 24.4 392 404 A I H >X S+ 0 0 5 -4,-2.2 3,-1.5 1,-0.2 4,-1.0 0.956 107.3 48.5 -59.3 -54.6 21.7 -27.7 26.4 393 405 A V H 3< S+ 0 0 36 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.807 107.5 60.1 -60.3 -22.4 21.9 -29.8 29.6 394 407 A A H 3< S+ 0 0 44 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.695 107.2 42.2 -76.9 -23.7 22.8 -32.8 27.4 395 408 A V H << 0 0 11 -3,-1.5 -1,-0.2 -4,-0.8 -2,-0.2 0.512 360.0 360.0 -96.8 -6.8 25.9 -31.4 26.0 396 409 A L < 0 0 87 -4,-1.0 -43,-0.0 -3,-0.2 -3,-0.0 -0.385 360.0 360.0 -71.9 360.0 27.0 -29.9 29.4