==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 05-JAN-11 3Q7X . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.BLABER,J.LEE . 124 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6175.0 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 . 56 45.2 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 . 2 1.6 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 . 11 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 3 2.4 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 . 8 1 0 3 1 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 . 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 0 A H 0 0 229 0, 0.0 36,-0.4 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 111.5 14.0 -25.4 -0.4 2 11 A E - 0 0 56 122,-0.4 122,-2.7 34,-0.1 2,-0.3 -0.741 360.0-158.2-110.9 162.5 10.4 -24.4 -1.1 3 12 A V E -AB 35 123A 19 32,-2.7 32,-2.6 -2,-0.3 2,-0.4 -0.935 13.7-132.4-136.2 160.1 8.4 -21.4 0.1 4 13 A L E - B 0 122A 2 118,-2.3 118,-1.9 -2,-0.3 2,-0.6 -0.892 15.8-147.4-107.5 145.2 4.9 -20.2 0.6 5 14 A L E - B 0 121A 0 28,-0.4 9,-2.9 -2,-0.4 2,-0.4 -0.956 25.3-175.1-116.4 111.1 3.8 -16.8 -0.7 6 15 A R E -CB 13 120A 88 114,-2.6 114,-2.7 -2,-0.6 2,-0.3 -0.895 28.2-118.0-120.3 136.3 1.1 -15.4 1.6 7 16 A S E > - B 0 119A 1 5,-3.2 4,-1.9 -2,-0.4 112,-0.2 -0.529 15.2-153.6 -62.9 124.0 -1.1 -12.2 1.6 8 17 A T T 4 S+ 0 0 51 110,-2.5 -1,-0.2 -2,-0.3 111,-0.1 0.889 93.0 55.0 -63.2 -39.2 -0.3 -10.0 4.6 9 18 A E T 4 S+ 0 0 94 109,-0.5 -1,-0.2 106,-0.4 107,-0.1 0.931 130.3 3.9 -62.2 -50.3 -3.9 -8.6 4.4 10 19 A T T 4 S- 0 0 42 2,-0.1 -2,-0.2 106,-0.0 -1,-0.2 0.534 90.0-117.7-117.4 -14.2 -5.9 -11.9 4.5 11 20 A G < + 0 0 10 -4,-1.9 2,-0.1 1,-0.3 -3,-0.1 0.513 60.4 151.3 80.8 4.9 -3.5 -14.7 5.0 12 21 A Q - 0 0 31 -6,-0.1 -5,-3.2 88,-0.1 2,-0.4 -0.462 40.3-132.9 -69.6 140.6 -4.4 -16.3 1.7 13 22 A F E -CD 6 25A 14 12,-3.3 12,-1.9 -7,-0.2 -7,-0.2 -0.784 19.1-113.9 -93.6 137.8 -1.7 -18.4 0.0 14 23 A L E - D 0 24A 0 -9,-2.9 2,-0.3 -2,-0.4 -9,-0.3 -0.471 41.2-175.9 -66.2 140.6 -0.9 -18.0 -3.7 15 24 A R E - D 0 23A 42 8,-2.4 8,-2.0 -2,-0.1 2,-0.5 -0.996 27.3-150.7-140.7 139.6 -1.7 -21.1 -5.6 16 25 A I E - D 0 22A 2 16,-1.7 6,-0.2 -2,-0.3 18,-0.1 -0.977 29.5-148.3-107.0 123.5 -1.3 -22.4 -9.2 17 26 A N > - 0 0 21 4,-3.0 3,-2.1 -2,-0.5 -2,-0.0 -0.401 26.5-105.1 -85.6 163.5 -4.1 -24.9 -10.0 18 27 A P T 3 S+ 0 0 125 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.841 120.8 58.4 -53.8 -34.3 -4.1 -27.9 -12.3 19 28 A D T 3 S- 0 0 123 2,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.359 121.2-106.9 -81.2 6.1 -6.2 -25.9 -14.8 20 29 A G S < S+ 0 0 20 -3,-2.1 46,-0.5 1,-0.3 2,-0.1 0.332 75.8 133.3 89.8 -6.9 -3.5 -23.2 -15.0 21 30 A T B -E 65 0A 68 44,-0.1 -4,-3.0 -5,-0.1 2,-0.5 -0.468 47.1-142.4 -77.4 151.2 -5.3 -20.5 -13.1 22 31 A V E +D 16 0A 12 42,-0.6 84,-0.6 -6,-0.2 2,-0.2 -0.959 39.1 133.1-115.5 125.7 -3.6 -18.6 -10.3 23 32 A D E -DF 15 105A 40 -8,-2.0 -8,-2.4 -2,-0.5 2,-0.3 -0.817 47.5 -88.1-153.0-170.5 -5.6 -17.7 -7.2 24 33 A G E +D 14 0A 11 80,-2.1 2,-0.3 -2,-0.2 -10,-0.2 -0.872 33.9 174.6-115.4 151.8 -5.5 -17.7 -3.4 25 34 A T E -D 13 0A 21 -12,-1.9 -12,-3.3 -2,-0.3 79,-0.0 -0.990 34.0-145.3-148.0 156.2 -6.5 -20.2 -0.8 26 35 A R + 0 0 181 -2,-0.3 2,-1.0 -14,-0.2 -1,-0.1 0.530 69.4 113.2 -89.8 -11.6 -6.5 -20.7 3.0 27 36 A D > - 0 0 73 1,-0.2 3,-1.8 -14,-0.1 6,-0.1 -0.505 45.8-172.6 -73.4 99.8 -5.9 -24.5 2.5 28 37 A R T 3 S+ 0 0 119 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.668 84.5 58.9 -62.6 -18.6 -2.3 -25.1 3.9 29 38 A S T 3 S+ 0 0 94 -3,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.462 74.7 117.4 -92.3 -1.8 -2.6 -28.7 2.5 30 39 A D X - 0 0 26 -3,-1.8 3,-1.3 1,-0.2 4,-0.2 -0.492 61.6-143.9 -69.4 129.5 -3.2 -27.7 -1.1 31 40 A P G > S+ 0 0 70 0, 0.0 3,-0.8 0, 0.0 20,-0.4 0.698 92.2 69.9 -69.8 -14.4 -0.3 -29.0 -3.3 32 41 A G G 3 S+ 0 0 1 1,-0.2 -16,-1.7 19,-0.1 20,-0.1 0.429 81.6 72.6 -82.8 0.2 -0.4 -25.9 -5.4 33 42 A I G < S+ 0 0 0 -3,-1.3 2,-0.4 -18,-0.2 -28,-0.4 0.596 70.6 98.5 -94.9 -10.2 0.9 -23.5 -2.8 34 43 A Q < - 0 0 30 -3,-0.8 16,-2.2 -4,-0.2 17,-0.5 -0.652 51.2-179.7 -82.3 129.8 4.6 -24.6 -2.8 35 44 A F E -AG 3 49A 0 -32,-2.6 -32,-2.7 -2,-0.4 2,-0.4 -0.863 20.5-144.7-121.9 157.3 6.9 -22.5 -4.8 36 45 A Q E - G 0 48A 73 12,-2.2 12,-2.7 -2,-0.3 2,-0.6 -0.993 15.1-138.6-119.4 131.8 10.6 -22.5 -5.6 37 46 A I E - G 0 47A 63 -2,-0.4 10,-0.2 -36,-0.4 8,-0.0 -0.798 18.8-163.2 -86.4 121.7 12.6 -19.3 -6.0 38 47 A S E - G 0 46A 46 8,-2.5 8,-2.2 -2,-0.6 2,-0.3 -0.945 16.0-131.3-109.3 118.4 15.0 -19.6 -8.9 39 48 A P E + G 0 45A 104 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.532 24.9 177.9 -72.1 132.5 17.9 -17.1 -9.1 40 49 A E E - 0 0 94 4,-2.9 5,-0.2 -2,-0.3 36,-0.0 0.290 43.8-121.4-111.6 3.4 18.3 -15.4 -12.4 41 50 A G E > S+ G 0 44A 44 3,-0.6 3,-1.8 1,-0.1 -1,-0.2 0.078 88.3 67.5 74.6 166.9 21.1 -13.1 -11.3 42 51 A N T 3 S- 0 0 162 1,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.794 132.7 -58.3 56.0 30.4 21.2 -9.4 -11.4 43 52 A G T 3 S+ 0 0 62 1,-0.3 2,-0.3 35,-0.0 36,-0.3 0.617 108.4 123.1 78.3 13.9 18.4 -9.2 -8.8 44 53 A E E < +G 41 0A 28 -3,-1.8 -4,-2.9 34,-0.1 -3,-0.6 -0.817 34.2 178.5-107.2 147.4 15.9 -11.3 -10.8 45 54 A V E -GH 39 77A 20 32,-2.6 32,-2.8 -2,-0.3 2,-0.3 -0.955 22.8-133.7-138.6 161.5 14.1 -14.5 -9.8 46 55 A L E -G 38 0A 12 -8,-2.2 -8,-2.5 -2,-0.3 2,-0.6 -0.877 15.0-144.8-106.4 149.0 11.6 -17.0 -11.2 47 56 A L E -G 37 0A 1 28,-0.4 9,-2.6 -2,-0.3 2,-0.5 -0.935 23.9-170.6-115.7 105.1 8.7 -18.2 -9.0 48 57 A R E -GI 36 55A 83 -12,-2.7 -12,-2.2 -2,-0.6 2,-0.4 -0.840 21.5-131.7-107.2 127.8 8.0 -21.8 -9.9 49 58 A S E > -G 35 0A 0 5,-2.9 4,-2.0 -2,-0.5 -14,-0.2 -0.610 10.5-153.2 -70.3 125.4 5.1 -24.0 -8.8 50 59 A T T 4 S+ 0 0 52 -16,-2.2 -1,-0.2 -2,-0.4 -15,-0.1 0.930 92.9 51.2 -64.0 -43.2 6.4 -27.3 -7.6 51 60 A E T 4 S+ 0 0 106 -17,-0.5 -1,-0.2 -20,-0.4 -19,-0.1 0.897 126.1 19.8 -62.4 -45.5 3.1 -29.0 -8.4 52 61 A T T 4 S- 0 0 20 2,-0.2 -1,-0.2 -20,-0.1 -2,-0.2 0.579 91.4-130.7-104.9 -12.9 2.8 -27.8 -12.1 53 62 A G < + 0 0 10 -4,-2.0 2,-0.2 1,-0.3 -3,-0.1 0.512 61.6 138.2 71.3 5.1 6.3 -26.9 -12.9 54 63 A Q - 0 0 25 -5,-0.1 -5,-2.9 -6,-0.1 2,-0.4 -0.563 52.0-130.6 -85.6 148.6 5.0 -23.6 -14.2 55 64 A F E -IJ 48 67A 36 12,-3.1 12,-1.6 -7,-0.2 -7,-0.2 -0.797 30.6-110.0 -91.2 134.0 6.6 -20.2 -13.7 56 65 A L E - J 0 66A 0 -9,-2.6 2,-0.4 -2,-0.4 -9,-0.3 -0.368 39.4-170.2 -61.1 144.0 4.3 -17.3 -12.5 57 66 A R E - J 0 65A 48 8,-2.4 8,-1.9 -2,-0.1 2,-0.6 -0.998 21.4-154.5-141.8 129.7 3.7 -14.7 -15.1 58 67 A I E - J 0 64A 0 16,-1.3 6,-0.2 -2,-0.4 36,-0.1 -0.947 26.7-146.9-101.2 123.2 2.1 -11.2 -15.1 59 68 A N > - 0 0 29 4,-3.1 3,-2.3 -2,-0.6 49,-0.1 -0.408 25.4-105.7 -87.0 161.5 0.8 -10.4 -18.6 60 69 A P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.815 120.8 57.1 -56.9 -29.6 0.6 -6.9 -20.2 61 70 A D T 3 S- 0 0 120 2,-0.1 3,-0.1 1,-0.1 47,-0.1 0.464 121.8-105.9 -81.6 0.8 -3.2 -6.9 -19.6 62 71 A G S < S+ 0 0 9 -3,-2.3 46,-1.7 1,-0.3 2,-0.1 0.331 77.4 132.4 93.8 -8.0 -2.7 -7.4 -15.9 63 72 A T B -K 107 0A 68 44,-0.2 -4,-3.1 -5,-0.1 2,-0.4 -0.406 45.5-145.0 -73.7 155.0 -3.8 -11.1 -15.8 64 73 A V E + J 0 58A 12 42,-0.6 -42,-0.6 -6,-0.2 2,-0.2 -0.989 35.4 131.9-126.1 126.8 -1.7 -13.6 -13.9 65 74 A D E -EJ 21 57A 47 -8,-1.9 -8,-2.4 -2,-0.4 2,-0.3 -0.726 45.2 -90.6-148.4-161.3 -1.1 -17.2 -15.0 66 75 A G E - J 0 56A 6 -46,-0.5 2,-0.3 -10,-0.2 -10,-0.2 -0.832 27.1-178.4-123.8 162.5 1.7 -19.7 -15.5 67 76 A T E - J 0 55A 22 -12,-1.6 -12,-3.1 -2,-0.3 -47,-0.0 -0.982 27.3-150.0-154.0 148.9 4.0 -20.9 -18.3 68 76AA R 0 0 176 -2,-0.3 -1,-0.0 -14,-0.2 -14,-0.0 0.404 360.0 360.0 -96.7 3.7 6.8 -23.4 -18.7 69 77 A D 0 0 84 -14,-0.1 3,-1.7 2,-0.1 6,-0.1 -0.655 360.0 360.0 -79.9 360.0 8.5 -21.2 -21.3 70 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 71 79 A S 0 0 118 0, 0.0 -2,-0.1 0, 0.0 -3,-0.0 0.000 360.0 360.0 360.0 -5.0 12.3 -17.6 -22.3 72 80 A D > - 0 0 28 -3,-1.7 3,-1.5 1,-0.2 4,-0.2 -0.532 360.0-148.8 -66.9 119.6 9.0 -15.7 -21.7 73 81 A P G > S+ 0 0 67 0, 0.0 3,-0.9 0, 0.0 20,-0.5 0.679 88.5 73.3 -68.0 -12.9 10.1 -12.3 -20.4 74 82 A G G 3 S+ 0 0 0 1,-0.2 -16,-1.3 19,-0.1 20,-0.1 0.456 82.5 69.6 -78.4 -0.4 7.0 -12.1 -18.2 75 83 A I G < S+ 0 0 5 -3,-1.5 -28,-0.4 -18,-0.2 2,-0.4 0.521 72.6 103.7 -95.0 -5.9 8.3 -14.6 -15.7 76 84 A Q < - 0 0 38 -3,-0.9 16,-2.6 -4,-0.2 17,-0.5 -0.634 49.3-179.6 -82.0 131.2 11.1 -12.5 -14.2 77 85 A F E -HL 45 91A 0 -32,-2.8 -32,-2.6 -2,-0.4 2,-0.5 -0.902 24.2-144.2-125.3 155.8 10.4 -11.0 -10.8 78 86 A Q E - 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