==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 26-JUL-10 3O4C . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR J.LEE,M.BLABER . 124 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5887.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 41.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.8 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 . 13 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 3.2 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+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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 9 0 0 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 11 A P 0 0 81 0, 0.0 122,-2.1 0, 0.0 123,-0.4 0.000 360.0 360.0 360.0 164.4 18.6 24.1 8.4 2 12 A V E -AB 34 122A 28 32,-2.6 32,-2.6 120,-0.2 2,-0.3 -0.844 360.0-130.7-121.9 163.4 16.8 21.3 6.4 3 13 A L E - B 0 121A 1 118,-3.1 118,-2.0 -2,-0.3 2,-0.6 -0.887 10.1-147.8-110.7 149.2 13.2 20.4 5.8 4 14 A L E - B 0 120A 0 28,-0.5 9,-2.8 -2,-0.3 2,-0.5 -0.919 23.9-176.6-120.3 104.4 11.8 16.9 6.3 5 15 A K E -CB 12 119A 50 114,-2.1 114,-2.1 -2,-0.6 2,-0.3 -0.884 28.4-127.0-116.6 125.4 9.0 16.1 3.8 6 16 A S E > - B 0 118A 0 5,-3.1 4,-1.7 -2,-0.5 112,-0.2 -0.498 17.8-152.9 -62.0 122.7 6.8 13.1 3.4 7 17 A T T 4 S+ 0 0 43 110,-2.2 -1,-0.2 -2,-0.3 111,-0.1 0.901 90.6 50.2 -67.4 -37.9 7.2 12.1 -0.2 8 18 A E T 4 S+ 0 0 111 109,-0.5 -1,-0.2 106,-0.3 107,-0.1 0.859 126.3 20.2 -72.7 -37.8 3.7 10.5 -0.3 9 19 A T T 4 S- 0 0 21 2,-0.2 -1,-0.2 90,-0.1 -2,-0.2 0.461 92.7-127.9-113.1 -5.9 1.6 13.3 1.2 10 20 A G < + 0 0 29 -4,-1.7 2,-0.3 1,-0.2 -3,-0.1 0.660 60.8 141.6 62.0 18.1 3.9 16.3 0.6 11 21 A Q - 0 0 10 -5,-0.2 -5,-3.1 88,-0.1 2,-0.4 -0.711 45.5-134.9 -91.7 143.2 3.6 17.3 4.3 12 22 A Y E -CD 5 24A 32 12,-3.1 12,-2.1 -2,-0.3 -7,-0.2 -0.787 22.4-111.9 -95.1 138.0 6.5 18.7 6.3 13 23 A L E - D 0 23A 1 -9,-2.8 2,-0.4 -2,-0.4 -9,-0.3 -0.382 38.3-172.3 -64.6 141.0 7.4 17.5 9.8 14 24 A R E - D 0 22A 42 8,-2.1 8,-1.8 -2,-0.1 2,-0.6 -0.997 21.0-155.9-140.1 130.8 6.9 20.1 12.5 15 25 A I E - D 0 21A 0 16,-1.4 6,-0.2 -2,-0.4 18,-0.1 -0.954 22.4-150.6-101.6 120.5 7.7 20.3 16.2 16 26 A N > - 0 0 26 4,-2.5 3,-2.1 -2,-0.6 49,-0.1 -0.541 25.1-112.7 -86.0 154.8 5.3 22.7 18.0 17 27 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.750 114.9 64.4 -58.3 -24.7 6.4 24.7 21.1 18 28 A D T 3 S- 0 0 119 2,-0.1 3,-0.1 1,-0.1 47,-0.0 0.433 120.3-105.7 -81.4 3.7 3.9 22.7 23.1 19 29 A G S < S+ 0 0 13 -3,-2.1 46,-2.3 1,-0.3 2,-0.1 0.269 79.7 127.2 93.1 -12.6 5.8 19.4 22.5 20 30 A T B -E 64 0A 70 44,-0.2 -4,-2.5 -5,-0.1 2,-0.4 -0.437 46.8-147.6 -76.8 158.1 3.4 17.9 20.0 21 31 A V E +D 15 0A 13 42,-0.6 84,-0.6 -6,-0.2 2,-0.2 -0.995 30.2 142.0-128.9 127.5 4.6 16.7 16.5 22 32 A D E -DF 14 104A 45 -8,-1.8 -8,-2.1 -2,-0.4 2,-0.4 -0.801 43.2 -94.1-147.0-169.9 2.5 16.9 13.3 23 33 A G E +D 13 0A 9 80,-2.0 2,-0.3 -2,-0.2 -10,-0.2 -0.913 32.9 179.9-118.9 143.6 2.6 17.5 9.6 24 34 A T E -D 12 0A 17 -12,-2.1 -12,-3.1 -2,-0.4 79,-0.0 -0.993 30.5-155.5-141.0 147.0 1.9 20.7 7.7 25 35 A R + 0 0 156 -2,-0.3 2,-1.3 -14,-0.2 -1,-0.1 0.379 66.6 113.6 -96.8 3.0 1.9 21.8 4.1 26 36 A D > - 0 0 77 1,-0.2 3,-1.8 -14,-0.1 6,-0.1 -0.612 47.3-172.3 -76.9 93.8 2.5 25.4 5.2 27 37 A R T 3 S+ 0 0 104 -2,-1.3 -1,-0.2 1,-0.3 5,-0.1 0.642 78.7 64.4 -61.9 -14.9 6.0 26.1 3.8 28 38 A S T 3 S+ 0 0 96 -3,-0.1 2,-0.4 3,-0.0 -1,-0.3 0.533 71.0 111.3 -90.8 -8.5 6.1 29.4 5.7 29 39 A D X - 0 0 28 -3,-1.8 3,-1.4 1,-0.2 4,-0.1 -0.554 59.3-151.5 -70.1 122.3 5.9 27.9 9.3 30 40 A V G > S+ 0 0 67 -2,-0.4 3,-1.2 1,-0.3 20,-0.3 0.729 89.6 74.1 -64.9 -20.3 9.3 28.5 10.9 31 41 A H G 3 S+ 0 0 44 1,-0.2 -16,-1.4 18,-0.1 -1,-0.3 0.434 79.2 70.8 -75.9 -0.7 8.7 25.4 13.0 32 42 A I G < S+ 0 0 1 -3,-1.4 -28,-0.5 -18,-0.2 2,-0.4 0.427 75.7 105.5 -91.6 2.1 9.3 23.0 10.0 33 43 A Q < - 0 0 34 -3,-1.2 16,-2.3 -30,-0.1 17,-0.4 -0.692 49.8-177.2 -88.5 129.4 13.1 23.8 10.1 34 44 A F E -AG 2 48A 1 -32,-2.6 -32,-2.6 -2,-0.4 2,-0.4 -0.877 22.6-145.6-121.9 156.0 15.4 21.2 11.5 35 45 A Q E - G 0 47A 79 12,-2.9 12,-2.5 -2,-0.3 2,-0.6 -0.981 14.9-148.1-113.3 131.6 19.1 20.7 12.3 36 46 A I E - G 0 46A 63 -2,-0.4 10,-0.2 10,-0.2 -2,-0.0 -0.896 24.1-177.5 -97.2 118.9 20.6 17.3 11.9 37 47 A S E - G 0 45A 35 8,-1.8 8,-2.4 -2,-0.6 2,-0.1 -0.913 28.0-106.5-120.9 146.3 23.4 16.7 14.4 38 48 A P E - G 0 44A 109 0, 0.0 2,-0.5 0, 0.0 6,-0.3 -0.427 22.5-164.5 -68.5 137.6 25.8 13.8 15.0 39 49 A E E >> - G 0 43A 38 4,-1.9 4,-1.5 37,-0.1 3,-0.6 -0.961 66.0 -47.7-118.1 107.4 25.3 11.6 18.0 40 50 A G T 34 S- 0 0 71 -2,-0.5 0, 0.0 1,-0.2 0, 0.0 -0.393 100.8 -49.3 62.6-142.2 28.5 9.6 18.5 41 51 A N T 34 S+ 0 0 172 -3,-0.1 -1,-0.2 1,-0.1 3,-0.0 0.576 132.0 30.9-106.1 -12.3 29.8 8.0 15.3 42 52 A G T <4 S+ 0 0 52 -3,-0.6 2,-0.2 35,-0.0 -2,-0.1 0.578 106.5 55.7-123.7 -14.3 26.7 6.3 13.8 43 53 A E E < -G 39 0A 58 -4,-1.5 -4,-1.9 34,-0.1 2,-0.3 -0.565 56.9-144.7-118.4 178.2 23.5 8.1 14.6 44 54 A V E -GH 38 76A 26 32,-2.2 32,-2.7 -6,-0.3 2,-0.4 -0.952 9.0-137.4-137.5 161.2 21.9 11.5 14.4 45 55 A L E -G 37 0A 2 -8,-2.4 -8,-1.8 -2,-0.3 2,-0.6 -0.903 15.4-142.6-111.9 148.6 19.5 13.7 16.4 46 56 A L E -G 36 0A 0 28,-0.5 9,-2.5 -2,-0.4 2,-0.4 -0.924 28.3-175.5-115.2 104.7 16.7 15.6 14.7 47 57 A K E -GI 35 54A 53 -12,-2.5 -12,-2.9 -2,-0.6 2,-0.4 -0.867 28.4-120.7-113.5 134.1 16.4 19.0 16.4 48 58 A S E > -G 34 0A 1 5,-3.1 4,-1.9 -2,-0.4 -14,-0.2 -0.536 18.4-151.1 -65.0 122.8 13.9 21.9 15.9 49 59 A T T 4 S+ 0 0 36 -16,-2.3 -1,-0.1 -2,-0.4 -15,-0.1 0.922 92.7 38.7 -61.5 -46.8 15.8 25.0 14.9 50 60 A E T 4 S+ 0 0 106 -17,-0.4 -1,-0.2 -20,-0.3 -19,-0.1 0.717 128.6 27.4 -82.9 -22.6 13.3 27.4 16.5 51 61 A T T 4 S- 0 0 20 2,-0.2 -2,-0.2 -20,-0.1 -1,-0.1 0.607 90.4-130.2-115.6 -18.0 12.4 25.6 19.7 52 62 A G < + 0 0 27 -4,-1.9 2,-0.2 1,-0.3 -3,-0.1 0.543 58.1 141.2 77.3 7.6 15.4 23.4 20.5 53 63 A Q - 0 0 7 -38,-0.1 -5,-3.1 12,-0.0 2,-0.3 -0.574 44.7-135.9 -84.3 146.7 13.3 20.3 20.9 54 64 A Y E -IJ 47 66A 37 12,-3.2 12,-2.0 -7,-0.2 2,-0.2 -0.788 23.6-109.4 -98.8 144.2 14.5 16.9 19.7 55 65 A L E - J 0 65A 0 -9,-2.5 2,-0.4 -2,-0.3 -9,-0.3 -0.543 38.9-170.8 -71.6 133.9 12.3 14.4 17.9 56 66 A R E - J 0 64A 42 8,-2.4 8,-1.8 -2,-0.2 2,-0.6 -0.991 18.5-159.0-128.4 132.3 11.4 11.4 20.0 57 67 A I E - J 0 63A 0 16,-1.7 6,-0.2 -2,-0.4 38,-0.1 -0.961 23.3-147.4-106.9 118.0 9.6 8.1 19.1 58 68 A N > - 0 0 27 4,-2.9 3,-2.4 -2,-0.6 49,-0.1 -0.432 26.0-106.7 -80.8 156.3 8.2 6.5 22.3 59 69 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.852 118.8 58.4 -47.9 -36.2 7.9 2.7 22.8 60 70 A D T 3 S- 0 0 123 1,-0.1 3,-0.1 2,-0.1 47,-0.1 0.452 122.2-102.4 -80.0 1.9 4.1 3.0 22.3 61 71 A G S < S+ 0 0 10 -3,-2.4 46,-1.9 1,-0.3 -1,-0.1 0.290 78.8 132.2 98.0 -9.6 4.4 4.5 18.8 62 72 A T B -K 106 0A 69 44,-0.2 -4,-2.9 -5,-0.1 2,-0.4 -0.413 43.4-148.5 -77.8 157.6 3.7 8.1 19.8 63 73 A V E + J 0 57A 12 42,-0.6 -42,-0.6 -6,-0.2 2,-0.2 -0.987 29.9 141.9-130.8 124.5 6.0 10.9 18.5 64 74 A D E -EJ 20 56A 42 -8,-1.8 -8,-2.4 -2,-0.4 2,-0.4 -0.799 44.0 -91.6-145.5-171.4 6.7 14.1 20.4 65 75 A G E + J 0 55A 8 -46,-2.3 2,-0.3 -2,-0.2 -10,-0.2 -0.870 35.1 177.7-112.7 146.5 9.3 16.6 21.2 66 76 A T E - J 0 54A 16 -12,-2.0 -12,-3.2 -2,-0.4 -47,-0.0 -0.995 30.8-158.5-143.8 151.3 11.7 16.7 24.2 67 76AA R + 0 0 150 -2,-0.3 2,-1.2 -14,-0.2 -1,-0.1 0.297 62.7 115.5-106.3 7.7 14.5 18.8 25.6 68 77 A D > - 0 0 73 1,-0.2 3,-2.0 -14,-0.1 -2,-0.0 -0.654 47.1-169.7 -78.6 96.1 15.8 15.9 27.7 69 78 A R T 3 S+ 0 0 108 -2,-1.2 -1,-0.2 1,-0.3 5,-0.1 0.681 82.7 61.6 -61.5 -18.0 19.2 15.3 26.1 70 79 A S T 3 S+ 0 0 94 -3,-0.1 2,-0.3 3,-0.0 -1,-0.3 0.499 73.8 118.4 -88.5 -2.7 19.5 12.1 28.2 71 80 A D X - 0 0 25 -3,-2.0 3,-1.0 1,-0.1 4,-0.1 -0.476 57.7-148.9 -70.8 126.8 16.4 10.4 26.6 72 81 A V T 3 S+ 0 0 72 -2,-0.3 3,-0.5 1,-0.2 20,-0.3 0.567 88.2 68.5 -74.4 -4.7 17.4 7.2 24.9 73 82 A H T 3 S+ 0 0 32 1,-0.2 -16,-1.7 19,-0.1 -1,-0.2 0.238 78.7 75.8-101.4 15.8 14.6 7.6 22.3 74 83 A I < + 0 0 0 -3,-1.0 -28,-0.5 -18,-0.2 2,-0.4 0.415 69.5 103.3-102.3 -1.5 15.9 10.7 20.4 75 84 A Q - 0 0 19 -3,-0.5 16,-1.9 -30,-0.1 17,-0.5 -0.722 49.1-179.4 -89.6 129.1 18.6 8.8 18.4 76 85 A F E -HL 44 90A 0 -32,-2.7 -32,-2.2 -2,-0.4 2,-0.4 -0.830 22.5-146.3-122.2 158.7 17.9 8.0 14.7 77 86 A Q E - 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