==== 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 3O4A . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR J.LEE,M.BLABER . 492 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21448.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 333 67.7 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 . 211 42.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 2.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 20 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 . 55 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 3.3 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+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 . 33 3 0 12 8 4 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 4 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 83 0, 0.0 122,-1.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 164.0 56.2 2.5 55.8 2 12 A V E -AB 34 122A 31 32,-2.6 32,-2.8 120,-0.2 2,-0.3 -0.852 360.0-132.9-120.8 160.3 54.5 5.4 57.7 3 13 A L E - B 0 121A 3 118,-2.9 118,-2.3 -2,-0.3 2,-0.6 -0.886 11.2-145.1-108.2 149.5 50.9 6.3 58.2 4 14 A L E - B 0 120A 0 28,-0.5 9,-2.7 -2,-0.3 2,-0.5 -0.944 24.2-172.7-118.7 105.8 49.7 9.9 57.8 5 15 A K E -CB 12 119A 49 114,-2.6 114,-2.7 -2,-0.6 2,-0.5 -0.878 26.0-131.6-113.0 127.3 47.0 10.7 60.3 6 16 A S E > - B 0 118A 0 5,-3.4 4,-2.1 -2,-0.5 112,-0.2 -0.615 18.2-156.3 -66.2 119.9 44.7 13.8 60.6 7 17 A T T 4 S+ 0 0 44 110,-2.1 -1,-0.2 -2,-0.5 111,-0.1 0.876 87.8 51.6 -73.2 -33.1 45.0 14.7 64.2 8 18 A E T 4 S+ 0 0 85 109,-0.5 -1,-0.2 106,-0.2 107,-0.1 0.783 126.5 21.3 -73.0 -29.9 41.6 16.6 64.3 9 19 A T T 4 S- 0 0 22 2,-0.2 -2,-0.2 -3,-0.1 -1,-0.2 0.562 94.2-125.8-116.8 -14.2 39.6 13.8 62.8 10 20 A G < + 0 0 29 -4,-2.1 2,-0.3 1,-0.3 -3,-0.1 0.582 60.9 143.3 77.3 9.2 41.6 10.6 63.4 11 21 A Q - 0 0 8 -5,-0.2 -5,-3.4 88,-0.1 2,-0.3 -0.645 44.0-139.0 -87.3 138.1 41.5 9.7 59.7 12 22 A Y E -CD 5 24A 24 12,-3.4 12,-2.1 -2,-0.3 -7,-0.2 -0.745 25.6-111.1 -88.6 140.3 44.4 8.2 57.8 13 23 A L E - D 0 23A 0 -9,-2.7 2,-0.4 -2,-0.3 -9,-0.3 -0.495 37.6-167.9 -67.5 138.0 45.3 9.3 54.3 14 24 A R E - D 0 22A 50 8,-2.5 8,-2.2 -2,-0.2 2,-0.6 -0.994 18.7-160.9-134.5 125.9 44.5 6.7 51.7 15 25 A I E - D 0 21A 0 16,-1.5 6,-0.2 -2,-0.4 38,-0.1 -0.947 23.3-150.4-100.9 116.5 45.5 6.5 48.0 16 26 A N > - 0 0 25 4,-2.7 3,-2.4 -2,-0.6 49,-0.1 -0.502 24.6-112.3 -82.6 154.5 43.1 4.1 46.3 17 27 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.764 116.1 62.8 -57.7 -25.0 44.2 2.0 43.3 18 28 A D T 3 S- 0 0 122 2,-0.1 3,-0.1 1,-0.1 47,-0.0 0.451 121.3-105.8 -81.4 2.0 41.7 4.0 41.1 19 29 A G S < S+ 0 0 13 -3,-2.4 46,-2.5 1,-0.3 2,-0.1 0.273 79.2 128.0 94.7 -11.6 43.7 7.2 41.8 20 30 A T B -E 64 0A 68 44,-0.2 -4,-2.7 -5,-0.1 2,-0.4 -0.439 46.4-147.5 -76.5 157.4 41.3 8.8 44.2 21 31 A V E +D 15 0A 11 42,-0.6 84,-0.6 -6,-0.2 2,-0.2 -0.989 30.6 142.8-128.9 128.4 42.5 10.0 47.6 22 32 A D E -DF 14 104A 41 -8,-2.2 -8,-2.5 -2,-0.4 2,-0.3 -0.831 42.1 -96.5-149.2-173.3 40.4 10.0 50.7 23 33 A G E +D 13 0A 8 80,-2.2 2,-0.3 -2,-0.2 -10,-0.2 -0.894 31.2 178.4-115.8 152.2 40.5 9.4 54.5 24 34 A T E -D 12 0A 19 -12,-2.1 -12,-3.4 -2,-0.3 79,-0.0 -0.993 29.8-150.1-145.6 151.0 39.7 6.3 56.6 25 35 A R + 0 0 151 -2,-0.3 2,-0.8 -14,-0.2 -14,-0.0 0.242 66.6 113.3 -99.5 11.7 39.7 5.3 60.2 26 36 A D > - 0 0 73 1,-0.2 3,-1.6 -14,-0.1 6,-0.1 -0.754 47.5-169.0 -90.1 107.8 40.4 1.7 59.4 27 37 A R T 3 S+ 0 0 132 -2,-0.8 -1,-0.2 1,-0.3 5,-0.1 0.703 87.2 57.0 -67.3 -22.9 43.9 0.7 60.6 28 38 A S T 3 S+ 0 0 80 3,-0.0 -1,-0.3 2,-0.0 -2,-0.1 0.406 77.5 134.1 -88.1 2.3 43.8 -2.6 58.7 29 39 A D X - 0 0 21 -3,-1.6 3,-0.9 1,-0.2 4,-0.1 -0.312 55.1-143.3 -57.3 130.2 43.2 -0.7 55.5 30 40 A Q T 3 S+ 0 0 135 1,-0.2 -1,-0.2 2,-0.1 20,-0.1 0.425 91.8 50.7 -77.5 1.5 45.5 -2.0 52.8 31 41 A H T 3 S+ 0 0 51 1,-0.1 -16,-1.5 18,-0.1 -1,-0.2 0.195 80.9 85.3-129.3 18.8 46.1 1.4 51.2 32 42 A I < + 0 0 3 -3,-0.9 -28,-0.5 -18,-0.2 2,-0.4 0.432 62.1 107.6-101.0 -0.7 47.1 3.7 54.0 33 43 A Q - 0 0 34 -4,-0.1 16,-2.2 -30,-0.1 17,-0.5 -0.651 48.2-173.8 -82.5 132.4 50.9 2.9 54.0 34 44 A F E -AG 2 48A 1 -32,-2.8 -32,-2.6 -2,-0.4 2,-0.4 -0.879 21.8-147.3-122.9 155.1 53.2 5.5 52.6 35 45 A Q E - G 0 47A 100 12,-2.8 12,-2.7 -2,-0.3 2,-0.6 -0.980 15.3-148.9-113.6 131.3 56.9 5.9 51.8 36 46 A I E - G 0 46A 58 -2,-0.4 10,-0.2 10,-0.2 -2,-0.0 -0.902 23.8-177.9 -97.7 122.9 58.4 9.4 52.2 37 47 A S E - G 0 45A 22 8,-2.0 8,-2.6 -2,-0.6 2,-0.0 -0.950 27.8-106.0-126.4 147.7 61.2 9.9 49.7 38 48 A P E - G 0 44A 107 0, 0.0 2,-0.5 0, 0.0 6,-0.3 -0.355 21.8-164.2 -70.0 143.0 63.6 12.8 49.1 39 49 A E E > - G 0 43A 40 4,-2.5 4,-1.4 37,-0.1 3,-0.5 -0.941 67.1 -47.6-124.6 106.4 63.1 15.0 46.1 40 50 A G T 4 S- 0 0 69 -2,-0.5 -1,-0.1 1,-0.2 0, 0.0 -0.386 104.6 -44.0 60.2-143.2 66.3 16.9 45.6 41 51 A G T 4 S+ 0 0 91 -3,-0.1 -1,-0.2 1,-0.1 3,-0.0 0.767 132.2 21.2 -93.6 -28.6 67.6 18.4 48.8 42 52 A G T 4 S+ 0 0 65 -3,-0.5 2,-0.2 -4,-0.0 -2,-0.1 0.476 105.9 69.2-124.0 -4.8 64.6 20.0 50.6 43 53 A E E < -G 39 0A 55 -4,-1.4 -4,-2.5 34,-0.1 2,-0.3 -0.672 57.0-150.7-114.5 167.9 61.4 18.4 49.4 44 54 A V E -GH 38 76A 27 32,-2.6 32,-2.8 -6,-0.3 2,-0.3 -0.947 9.5-137.6-133.8 160.6 59.7 15.1 49.6 45 55 A L E -G 37 0A 1 -8,-2.6 -8,-2.0 -2,-0.3 2,-0.6 -0.879 15.4-143.5-107.7 148.7 57.3 12.8 47.7 46 56 A L E -G 36 0A 0 28,-0.5 9,-2.5 -2,-0.3 2,-0.4 -0.936 27.5-174.2-115.9 105.8 54.5 11.0 49.5 47 57 A K E -GI 35 54A 60 -12,-2.7 -12,-2.8 -2,-0.6 2,-0.4 -0.861 28.1-124.6-113.9 131.8 54.2 7.6 47.8 48 58 A S E > -G 34 0A 1 5,-3.3 4,-2.0 -2,-0.4 -14,-0.2 -0.564 19.9-152.4 -66.1 124.3 51.6 4.8 48.3 49 59 A T T 4 S+ 0 0 42 -16,-2.2 -1,-0.2 -2,-0.4 -15,-0.1 0.886 90.2 44.0 -71.5 -34.2 53.7 1.7 49.1 50 60 A E T 4 S+ 0 0 122 -17,-0.5 -1,-0.2 1,-0.1 -16,-0.1 0.757 127.7 25.4 -83.6 -22.9 51.1 -0.8 47.8 51 61 A T T 4 S- 0 0 25 2,-0.2 -2,-0.2 -36,-0.1 -1,-0.1 0.604 91.9-128.9-115.8 -18.2 50.2 1.0 44.5 52 62 A G < + 0 0 21 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.524 58.6 141.1 79.4 4.7 53.2 3.2 43.7 53 63 A Q - 0 0 8 -38,-0.1 -5,-3.3 -5,-0.1 2,-0.3 -0.608 44.7-137.2 -83.0 143.6 51.2 6.4 43.2 54 64 A Y E -IJ 47 66A 29 12,-3.1 12,-2.0 -2,-0.3 -7,-0.2 -0.759 24.3-109.9 -93.5 142.1 52.4 9.8 44.5 55 65 A L E - J 0 65A 0 -9,-2.5 2,-0.4 -2,-0.3 -9,-0.3 -0.535 38.5-169.4 -69.1 137.0 50.1 12.2 46.2 56 66 A R E - J 0 64A 42 8,-2.5 8,-2.0 -2,-0.2 2,-0.6 -0.996 19.2-158.4-132.3 130.9 49.3 15.2 44.1 57 67 A I E - J 0 63A 0 16,-1.8 6,-0.2 -2,-0.4 38,-0.1 -0.953 24.4-148.1-103.8 116.4 47.5 18.5 45.0 58 68 A N > - 0 0 29 4,-3.0 3,-2.3 -2,-0.6 49,-0.1 -0.403 25.8-107.2 -79.5 158.6 46.2 20.1 41.8 59 69 A P T 3 S+ 0 0 79 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.831 119.2 59.3 -54.3 -32.3 45.9 23.8 41.3 60 70 A D T 3 S- 0 0 122 1,-0.1 3,-0.1 2,-0.1 47,-0.0 0.464 122.0-104.9 -78.4 0.3 42.1 23.6 41.7 61 71 A G S < S+ 0 0 11 -3,-2.3 46,-2.1 1,-0.4 2,-0.1 0.313 78.3 132.6 95.7 -7.9 42.5 22.2 45.2 62 72 A T B -K 106 0A 67 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.430 44.5-146.9 -74.1 153.6 41.6 18.6 44.2 63 73 A V E + J 0 57A 12 42,-0.7 -42,-0.6 -6,-0.2 2,-0.2 -0.985 29.9 144.4-125.8 128.5 43.9 15.8 45.5 64 74 A D E -EJ 20 56A 44 -8,-2.0 -8,-2.5 -2,-0.4 2,-0.4 -0.831 42.7 -97.1-146.6-176.0 44.6 12.6 43.7 65 75 A G E + J 0 55A 8 -46,-2.5 2,-0.3 -2,-0.2 -10,-0.2 -0.880 34.5 176.6-112.1 147.0 47.3 10.0 43.0 66 76 A T E - J 0 54A 17 -12,-2.0 -12,-3.1 -2,-0.4 -47,-0.0 -0.994 31.8-155.7-144.5 151.0 49.6 9.8 40.0 67 76AA R + 0 0 155 -2,-0.3 2,-1.2 -14,-0.2 -1,-0.1 0.266 63.6 117.0-105.8 11.5 52.4 7.7 38.8 68 77 A D > - 0 0 77 1,-0.2 3,-1.7 -14,-0.1 -2,-0.0 -0.659 46.5-170.2 -81.7 99.2 53.7 10.5 36.5 69 78 A R T 3 S+ 0 0 103 -2,-1.2 -1,-0.2 1,-0.3 5,-0.1 0.647 81.0 62.4 -66.6 -16.2 57.0 11.2 38.0 70 79 A S T 3 S+ 0 0 83 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.581 75.7 120.9 -83.6 -8.6 57.4 14.4 35.9 71 80 A D X - 0 0 22 -3,-1.7 3,-0.6 1,-0.1 4,-0.0 -0.269 54.6-153.6 -62.1 135.8 54.4 16.0 37.6 72 81 A Q T 3 S+ 0 0 102 1,-0.2 20,-0.2 2,-0.1 3,-0.2 0.375 85.6 66.4 -93.5 4.6 55.2 19.2 39.4 73 82 A H T 3 S+ 0 0 37 1,-0.1 -16,-1.8 19,-0.1 -1,-0.2 0.158 81.7 76.0-111.6 18.4 52.4 19.0 41.9 74 83 A I < + 0 0 0 -3,-0.6 -28,-0.5 -18,-0.2 2,-0.4 0.397 69.2 102.6-106.4 -0.4 53.7 16.0 43.8 75 84 A Q - 0 0 9 -3,-0.2 16,-1.9 -30,-0.1 17,-0.5 -0.717 50.6-175.9 -90.6 133.2 56.5 17.7 45.7 76 85 A F E -HL 44 90A 0 -32,-2.8 -32,-2.6 -2,-0.4 2,-0.4 -0.891 22.9-145.7-126.3 151.7 55.8 18.6 49.4 77 86 A Q E - 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