==== 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 3O49 . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR J.LEE,M.BLABER . 123 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 68.3 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 . 53 43.1 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 4.1 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 . 14 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 3.3 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 . 7 2 0 4 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 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 10 A K 0 0 216 0, 0.0 36,-0.5 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 149.9 22.4 23.9 7.8 2 11 A P E -A 36 0A 45 0, 0.0 2,-0.3 0, 0.0 34,-0.2 -0.467 360.0-167.9 -66.5 135.7 18.6 23.6 8.4 3 12 A V E -A 35 0A 20 32,-2.8 32,-2.7 120,-0.2 2,-0.3 -0.814 16.5-129.8-118.5 163.0 16.8 20.9 6.4 4 13 A L E -B 122 0A 7 118,-3.1 118,-1.9 -2,-0.3 2,-0.6 -0.875 12.0-148.9-107.8 149.7 13.2 20.1 5.6 5 14 A L E -B 121 0A 2 28,-0.5 9,-2.7 -2,-0.3 2,-0.5 -0.930 21.3-177.5-123.4 103.9 11.8 16.6 6.1 6 15 A K E -BC 120 13A 49 114,-2.3 114,-2.9 -2,-0.6 2,-0.4 -0.893 27.5-130.4-113.5 125.2 9.1 15.9 3.6 7 16 A S E > -B 119 0A 0 5,-3.1 4,-1.8 -2,-0.5 5,-0.4 -0.578 19.1-144.9 -67.7 126.8 7.0 12.7 3.4 8 17 A T T 4 S+ 0 0 41 110,-2.4 -1,-0.2 -2,-0.4 111,-0.1 0.845 92.5 54.0 -69.3 -29.7 7.1 11.8 -0.3 9 18 A E T 4 S+ 0 0 103 109,-0.4 -1,-0.2 106,-0.2 107,-0.1 0.923 123.0 20.6 -70.9 -44.1 3.6 10.4 -0.4 10 19 A T T 4 S- 0 0 19 2,-0.2 -2,-0.2 90,-0.1 -1,-0.2 0.469 91.9-124.9-109.8 -1.6 1.7 13.4 1.0 11 20 A G < + 0 0 27 -4,-1.8 2,-0.4 1,-0.3 -3,-0.1 0.723 62.4 148.2 60.7 19.4 4.0 16.3 0.5 12 21 A Q - 0 0 8 -5,-0.4 -5,-3.1 88,-0.1 2,-0.4 -0.735 40.8-142.2 -89.2 134.8 3.7 16.9 4.2 13 22 A Y E -CD 6 25A 36 12,-3.3 12,-2.0 -2,-0.4 -7,-0.2 -0.751 23.5-110.3 -92.3 138.2 6.6 18.4 6.1 14 23 A L E - D 0 24A 0 -9,-2.7 2,-0.4 -2,-0.4 -9,-0.3 -0.470 39.2-170.3 -66.1 139.5 7.4 17.2 9.6 15 24 A R E - D 0 23A 47 8,-2.3 8,-1.9 -2,-0.2 2,-0.6 -0.999 19.8-157.1-135.9 130.2 6.7 19.9 12.2 16 25 A I E - D 0 22A 0 16,-1.4 6,-0.2 -2,-0.4 38,-0.1 -0.953 23.6-148.9-102.9 118.9 7.5 20.1 15.9 17 26 A N > - 0 0 24 4,-2.9 3,-2.2 -2,-0.6 49,-0.1 -0.493 24.0-112.3 -84.0 155.1 5.1 22.5 17.6 18 27 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.798 115.8 62.2 -54.8 -29.3 6.1 24.7 20.6 19 28 A D T 3 S- 0 0 122 1,-0.1 3,-0.1 2,-0.1 47,-0.0 0.438 121.6-104.6 -81.1 2.1 3.7 22.6 22.8 20 29 A G S < S+ 0 0 12 -3,-2.2 46,-2.3 1,-0.4 2,-0.1 0.267 80.2 127.4 98.0 -11.9 5.7 19.5 22.1 21 30 A T B -E 65 0A 69 44,-0.2 -4,-2.9 -5,-0.1 2,-0.4 -0.415 46.0-149.1 -75.2 155.6 3.3 17.9 19.7 22 31 A V E +D 16 0A 11 42,-0.6 84,-0.7 -6,-0.2 2,-0.2 -0.994 30.0 141.7-129.0 131.3 4.6 16.7 16.3 23 32 A D E -DF 15 105A 42 -8,-1.9 -8,-2.3 -2,-0.4 2,-0.3 -0.836 43.3 -92.0-153.6-172.1 2.5 16.6 13.1 24 33 A G E +D 14 0A 7 80,-2.3 2,-0.3 -2,-0.2 -10,-0.2 -0.860 35.3 174.8-116.6 149.8 2.6 17.2 9.4 25 34 A T E -D 13 0A 19 -12,-2.0 -12,-3.3 -2,-0.3 79,-0.0 -0.988 33.2-152.2-149.1 158.2 1.9 20.3 7.3 26 35 A R + 0 0 150 -2,-0.3 2,-1.4 -14,-0.2 -1,-0.1 0.324 67.0 111.0-107.4 4.2 2.1 21.7 3.8 27 36 A D > - 0 0 76 1,-0.2 3,-2.7 -14,-0.1 6,-0.1 -0.615 44.3-176.4 -82.0 89.5 2.6 25.3 4.9 28 37 A R T 3 S+ 0 0 135 -2,-1.4 -1,-0.2 1,-0.3 5,-0.1 0.566 79.0 69.9 -68.7 -3.2 6.2 25.9 3.8 29 38 A S T 3 S+ 0 0 81 -3,-0.0 2,-0.4 3,-0.0 -1,-0.3 0.558 74.2 111.1 -83.6 -10.1 5.9 29.4 5.4 30 39 A D X - 0 0 21 -3,-2.7 3,-1.1 1,-0.2 4,-0.1 -0.529 58.4-158.4 -69.1 121.2 5.9 27.5 8.7 31 40 A Q G > S+ 0 0 94 -2,-0.4 3,-1.2 1,-0.2 20,-0.3 0.730 86.5 72.2 -69.4 -21.6 9.1 28.3 10.6 32 41 A H G 3 S+ 0 0 49 1,-0.2 -16,-1.4 18,-0.1 -1,-0.2 0.409 80.7 71.5 -78.0 0.5 8.5 25.1 12.7 33 42 A I G < S+ 0 0 0 -3,-1.1 -28,-0.5 -18,-0.2 2,-0.4 0.468 74.4 102.9 -92.3 -2.3 9.3 22.8 9.7 34 43 A Q < - 0 0 48 -3,-1.2 16,-2.2 -30,-0.1 17,-0.5 -0.675 51.5-171.9 -87.2 134.4 13.1 23.5 9.8 35 44 A F E -AG 3 49A 0 -32,-2.7 -32,-2.8 -2,-0.4 2,-0.5 -0.896 20.6-145.0-123.6 151.0 15.4 20.9 11.4 36 45 A Q E -AG 2 48A 80 12,-2.9 12,-2.5 -2,-0.3 2,-0.5 -0.973 17.6-150.1-108.9 126.5 19.1 20.7 12.3 37 46 A V E + G 0 47A 69 -36,-0.5 10,-0.2 -2,-0.5 8,-0.0 -0.837 23.8 174.0 -92.3 130.6 20.6 17.3 11.8 38 47 A S E - G 0 46A 38 8,-2.0 8,-2.5 -2,-0.5 2,-0.1 -0.971 30.6-101.9-138.1 158.0 23.4 16.6 14.3 39 48 A P E - G 0 45A 103 0, 0.0 2,-0.5 0, 0.0 6,-0.3 -0.446 19.3-163.8 -82.5 149.0 25.6 13.7 15.1 40 49 A E E >> - G 0 44A 37 4,-2.2 4,-1.5 37,-0.1 3,-0.5 -0.971 67.3 -47.4-123.3 111.1 25.1 11.4 18.1 41 50 A G T 34 S- 0 0 68 -2,-0.5 -1,-0.1 1,-0.2 0, 0.0 -0.268 106.3 -38.5 59.3-146.5 28.3 9.4 18.6 42 51 A G T 34 S+ 0 0 93 1,-0.1 -1,-0.2 -3,-0.1 3,-0.0 0.738 132.7 13.9 -86.9 -25.9 29.6 7.8 15.5 43 52 A G T <4 S+ 0 0 67 -3,-0.5 2,-0.3 2,-0.0 -2,-0.1 0.327 103.8 77.1-138.7 10.0 26.6 6.6 13.5 44 53 A E E < -G 40 0A 53 -4,-1.5 -4,-2.2 34,-0.1 2,-0.3 -0.759 56.0-148.6-117.6 166.3 23.4 8.1 14.7 45 54 A V E -GH 39 77A 29 32,-2.6 32,-3.0 -2,-0.3 2,-0.4 -0.944 7.0-140.8-131.3 158.7 21.7 11.5 14.3 46 55 A L E -G 38 0A 0 -8,-2.5 -8,-2.0 -2,-0.3 2,-0.6 -0.880 13.7-145.2-108.3 148.9 19.4 13.7 16.3 47 56 A L E -G 37 0A 2 28,-0.5 9,-2.5 -2,-0.4 2,-0.4 -0.922 24.6-174.7-118.7 101.5 16.7 15.7 14.5 48 57 A K E -GI 36 55A 50 -12,-2.5 -12,-2.9 -2,-0.6 2,-0.4 -0.846 28.8-122.0-107.9 130.4 16.3 19.1 16.3 49 58 A S E > -G 35 0A 0 5,-3.3 4,-2.1 -2,-0.4 -14,-0.2 -0.546 20.1-150.7 -61.4 121.6 13.7 21.8 15.6 50 59 A T T 4 S+ 0 0 28 -16,-2.2 -1,-0.2 -2,-0.4 -15,-0.1 0.892 92.2 45.1 -64.6 -39.2 15.7 24.9 14.8 51 60 A E T 4 S+ 0 0 109 -17,-0.5 -1,-0.2 -20,-0.3 -19,-0.1 0.788 127.2 23.4 -77.1 -31.1 13.1 27.2 16.1 52 61 A T T 4 S- 0 0 23 2,-0.2 -2,-0.2 -36,-0.1 -1,-0.1 0.593 91.4-127.1-114.5 -16.5 12.2 25.5 19.4 53 62 A G < + 0 0 25 -4,-2.1 2,-0.3 1,-0.3 -3,-0.1 0.495 60.2 142.6 79.7 3.5 15.3 23.4 20.2 54 63 A Q - 0 0 8 -38,-0.1 -5,-3.3 -5,-0.1 2,-0.3 -0.587 44.1-138.0 -81.9 139.8 13.1 20.3 20.6 55 64 A Y E -IJ 48 67A 35 12,-3.4 12,-2.0 -2,-0.3 2,-0.2 -0.737 24.0-109.8 -92.1 140.8 14.4 16.9 19.5 56 65 A L E - J 0 66A 0 -9,-2.5 2,-0.4 -2,-0.3 -9,-0.3 -0.533 39.7-170.1 -67.8 133.8 12.1 14.5 17.7 57 66 A R E - J 0 65A 45 8,-2.4 8,-1.9 -2,-0.2 2,-0.6 -0.993 19.3-158.5-130.5 129.6 11.3 11.5 19.9 58 67 A I E - J 0 64A 0 16,-2.0 6,-0.2 -2,-0.4 38,-0.1 -0.952 24.0-148.7-104.7 115.5 9.6 8.2 19.0 59 68 A N > - 0 0 28 4,-3.0 3,-2.4 -2,-0.6 49,-0.1 -0.422 26.2-106.0 -79.6 158.7 8.2 6.7 22.2 60 69 A P T 3 S+ 0 0 82 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.824 119.6 57.7 -53.2 -32.0 7.9 2.9 22.8 61 70 A D T 3 S- 0 0 122 1,-0.1 3,-0.1 2,-0.1 47,-0.0 0.458 121.8-104.5 -82.0 0.4 4.1 3.1 22.4 62 71 A G S < S+ 0 0 10 -3,-2.4 46,-2.1 1,-0.4 2,-0.1 0.307 77.9 131.9 96.6 -7.9 4.5 4.6 18.9 63 72 A T B -K 107 0A 71 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.455 45.2-146.1 -73.0 153.3 3.6 8.2 19.7 64 73 A V E + J 0 58A 12 42,-0.7 -42,-0.6 -6,-0.2 2,-0.2 -0.978 30.4 146.1-125.4 127.0 6.0 10.9 18.4 65 74 A D E -EJ 21 57A 44 -8,-1.9 -8,-2.4 -2,-0.4 2,-0.4 -0.801 42.4 -96.1-144.5-176.9 6.6 14.1 20.3 66 75 A G E + J 0 56A 8 -46,-2.3 2,-0.3 -2,-0.2 -10,-0.2 -0.887 34.8 176.6-110.1 145.9 9.3 16.7 21.0 67 76 A T E - J 0 55A 17 -12,-2.0 -12,-3.4 -2,-0.4 -47,-0.0 -0.997 30.9-158.9-143.4 152.7 11.7 16.8 24.0 68 76AA R + 0 0 147 -2,-0.3 2,-1.1 -14,-0.2 -1,-0.1 0.302 61.0 118.8-107.3 7.1 14.6 19.0 25.2 69 77 A D > - 0 0 75 1,-0.2 3,-1.9 -14,-0.1 -2,-0.0 -0.621 47.0-168.0 -77.2 101.4 15.7 16.2 27.5 70 78 A R T 3 S+ 0 0 106 -2,-1.1 -1,-0.2 1,-0.3 5,-0.1 0.686 82.7 62.7 -66.8 -18.8 19.2 15.5 26.1 71 79 A S T 3 S+ 0 0 85 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.503 75.8 120.9 -82.6 -4.6 19.4 12.3 28.2 72 80 A D < - 0 0 21 -3,-1.9 3,-0.4 1,-0.1 -5,-0.0 -0.329 52.1-157.3 -66.0 137.5 16.5 10.8 26.3 73 81 A Q S S+ 0 0 102 1,-0.2 20,-0.2 2,-0.1 3,-0.2 0.238 83.9 68.8-100.9 13.3 17.3 7.5 24.6 74 82 A H S S+ 0 0 37 1,-0.1 -16,-2.0 19,-0.1 -1,-0.2 0.131 81.8 74.2-115.3 18.2 14.4 7.7 22.1 75 83 A I + 0 0 0 -3,-0.4 -28,-0.5 -18,-0.2 2,-0.4 0.387 69.6 103.1-107.5 -0.0 15.8 10.7 20.1 76 84 A Q - 0 0 2 -3,-0.2 16,-2.3 -30,-0.1 17,-0.5 -0.753 50.5-172.0 -94.1 128.4 18.5 8.8 18.2 77 85 A F E -HL 45 91A 0 -32,-3.0 -32,-2.6 -2,-0.4 2,-0.4 -0.848 20.6-147.8-119.0 150.5 17.9 8.0 14.6 78 86 A Q E - 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