==== 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 3O4D . 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) . 5744.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 85 69.1 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 . 54 43.9 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 4.1 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 . 12 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 10.6 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 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 90 0, 0.0 122,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 167.1 18.3 24.0 8.0 2 12 A V E -AB 34 122A 32 32,-2.5 32,-2.7 120,-0.2 2,-0.4 -0.833 360.0-133.1-120.5 162.7 16.7 21.1 6.2 3 13 A L E - B 0 121A 1 118,-3.0 118,-2.0 -2,-0.3 2,-0.6 -0.891 8.9-145.7-112.5 147.4 13.1 20.0 5.6 4 14 A L E - B 0 120A 0 28,-0.5 9,-2.6 -2,-0.4 2,-0.5 -0.928 24.9-174.2-115.6 104.7 11.8 16.5 6.2 5 15 A K E -CB 12 119A 47 114,-2.3 114,-2.5 -2,-0.6 2,-0.4 -0.876 26.7-129.1-112.5 128.1 9.0 15.8 3.6 6 16 A S E > - B 0 118A 0 5,-3.4 4,-1.5 -2,-0.5 112,-0.2 -0.580 17.5-152.9 -64.9 121.4 6.8 12.8 3.3 7 17 A T T 4 S+ 0 0 34 110,-2.3 -1,-0.2 -2,-0.4 111,-0.1 0.902 89.9 47.8 -63.0 -40.8 7.1 11.6 -0.3 8 18 A E T 4 S+ 0 0 119 109,-0.5 -1,-0.2 106,-0.3 107,-0.1 0.928 127.3 21.1 -72.3 -44.6 3.7 10.0 -0.4 9 19 A T T 4 S- 0 0 19 2,-0.1 -1,-0.2 90,-0.1 -2,-0.2 0.516 93.8-129.1-103.9 -8.4 1.6 12.8 1.2 10 20 A G < + 0 0 25 -4,-1.5 2,-0.3 1,-0.2 -3,-0.1 0.679 59.1 143.1 66.9 16.6 3.9 15.8 0.5 11 21 A Q - 0 0 10 -5,-0.1 -5,-3.4 88,-0.1 2,-0.3 -0.701 44.7-135.8 -90.0 143.2 3.6 16.8 4.2 12 22 A Y E -CD 5 24A 37 12,-3.5 12,-2.1 -2,-0.3 -7,-0.2 -0.765 23.7-111.5 -94.5 140.4 6.5 18.3 6.1 13 23 A L E - D 0 23A 0 -9,-2.6 2,-0.4 -2,-0.3 -9,-0.3 -0.433 38.0-172.3 -66.9 143.5 7.4 17.2 9.7 14 24 A R E - D 0 22A 40 8,-2.1 8,-1.9 -2,-0.1 2,-0.6 -0.996 20.3-155.8-140.9 130.3 6.8 19.8 12.3 15 25 A I E - D 0 21A 0 16,-1.3 6,-0.2 -2,-0.4 35,-0.1 -0.956 23.0-150.1-102.6 122.1 7.6 20.0 16.0 16 26 A N > - 0 0 26 4,-2.8 3,-2.4 -2,-0.6 49,-0.1 -0.520 25.1-111.4 -88.1 156.1 5.2 22.4 17.7 17 27 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.785 116.3 62.9 -58.5 -26.5 6.2 24.4 20.7 18 28 A D T 3 S- 0 0 122 2,-0.1 3,-0.1 1,-0.1 47,-0.0 0.448 121.3-106.4 -79.3 1.9 3.8 22.4 22.9 19 29 A G S < S+ 0 0 13 -3,-2.4 46,-2.6 1,-0.3 2,-0.1 0.327 79.1 129.2 94.1 -9.8 5.8 19.3 22.1 20 30 A T B -E 64 0A 69 44,-0.2 -4,-2.8 -5,-0.1 2,-0.4 -0.434 45.6-148.4 -74.4 156.3 3.3 17.7 19.7 21 31 A V E +D 15 0A 12 42,-0.6 84,-0.6 -6,-0.2 2,-0.2 -0.992 28.9 145.0-128.7 128.5 4.6 16.6 16.3 22 32 A D E -DF 14 104A 44 -8,-1.9 -8,-2.1 -2,-0.4 2,-0.3 -0.828 42.2 -94.9-146.1-171.2 2.5 16.6 13.1 23 33 A G E +D 13 0A 7 80,-2.3 2,-0.3 -2,-0.2 -10,-0.2 -0.863 34.7 176.7-112.7 147.2 2.6 17.1 9.4 24 34 A T E -D 12 0A 18 -12,-2.1 -12,-3.5 -2,-0.3 79,-0.0 -0.987 33.0-152.6-144.1 154.3 1.9 20.2 7.4 25 35 A R + 0 0 153 -2,-0.3 2,-1.5 -14,-0.2 3,-0.1 0.241 65.7 115.7-105.1 11.1 1.9 21.4 3.8 26 36 A D > - 0 0 72 1,-0.2 3,-2.1 -14,-0.1 6,-0.2 -0.645 42.9-176.6 -82.0 89.7 2.5 25.0 5.0 27 37 A R T 3 S+ 0 0 101 -2,-1.5 -1,-0.2 1,-0.3 5,-0.1 0.689 78.3 65.0 -57.7 -20.3 6.0 25.6 3.5 28 38 A S T 3 S+ 0 0 98 -3,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.543 74.9 109.3 -84.0 -5.6 6.0 29.0 5.2 29 39 A D X - 0 0 17 -3,-2.1 3,-1.7 1,-0.2 4,-0.1 -0.614 57.6-157.0 -79.2 117.5 6.0 27.5 8.7 30 40 A P G > S+ 0 0 56 0, 0.0 3,-1.6 0, 0.0 20,-0.3 0.718 87.6 74.7 -65.7 -19.9 9.4 28.0 10.4 31 41 A H G 3 S+ 0 0 52 1,-0.3 -16,-1.3 18,-0.1 20,-0.1 0.545 82.2 67.6 -71.6 -7.5 8.5 25.1 12.7 32 42 A I G < S+ 0 0 1 -3,-1.7 -28,-0.5 -18,-0.2 2,-0.4 0.458 77.0 106.8 -89.1 -0.8 9.2 22.7 9.8 33 43 A Q < - 0 0 38 -3,-1.6 16,-2.5 -30,-0.1 17,-0.5 -0.648 50.2-174.1 -84.1 133.0 12.9 23.5 9.8 34 44 A F E -AG 2 48A 0 -32,-2.7 -32,-2.5 -2,-0.4 2,-0.5 -0.872 22.1-147.0-122.6 153.9 15.3 20.9 11.2 35 45 A Q E - G 0 47A 87 12,-2.9 12,-2.6 -2,-0.3 2,-0.6 -0.989 15.2-150.6-113.4 129.6 18.9 20.5 12.1 36 46 A I E + G 0 46A 58 -2,-0.5 10,-0.2 10,-0.2 -2,-0.0 -0.895 24.8 179.3 -97.7 118.8 20.4 17.1 11.6 37 47 A S E - G 0 45A 18 8,-2.0 8,-2.6 -2,-0.6 2,-0.1 -0.913 29.9-101.4-125.7 151.1 23.3 16.6 14.1 38 48 A P E - G 0 44A 107 0, 0.0 2,-0.5 0, 0.0 6,-0.3 -0.412 23.1-167.2 -67.7 137.5 25.7 13.7 14.9 39 49 A E E > - G 0 43A 31 4,-2.5 4,-0.8 37,-0.1 3,-0.4 -0.916 67.7 -47.0-121.2 100.3 25.0 11.5 17.9 40 50 A G T 4 S- 0 0 66 -2,-0.5 -1,-0.1 1,-0.2 3,-0.0 -0.421 102.3 -45.5 68.6-148.7 28.2 9.6 18.4 41 51 A N T 4 S+ 0 0 177 1,-0.1 -1,-0.2 -3,-0.1 3,-0.0 0.778 132.3 25.1 -92.2 -26.9 29.7 8.0 15.2 42 52 A G T 4 S+ 0 0 54 -3,-0.4 2,-0.3 -4,-0.0 -2,-0.1 0.172 106.8 61.5-130.1 20.6 26.7 6.4 13.5 43 53 A E E < -G 39 0A 46 -4,-0.8 -4,-2.5 34,-0.1 2,-0.3 -0.897 57.2-144.2-140.2 169.6 23.5 8.1 14.4 44 54 A V E -GH 38 76A 27 32,-2.6 32,-2.8 -2,-0.3 2,-0.4 -0.915 8.6-137.3-132.6 160.8 21.7 11.4 14.2 45 55 A L E -G 37 0A 2 -8,-2.6 -8,-2.0 -2,-0.3 2,-0.7 -0.917 15.6-144.0-108.8 146.3 19.4 13.7 16.2 46 56 A L E -G 36 0A 0 28,-0.5 9,-2.5 -2,-0.4 2,-0.4 -0.900 27.7-176.1-112.0 102.8 16.6 15.5 14.4 47 57 A K E -GI 35 54A 48 -12,-2.6 -12,-2.9 -2,-0.7 2,-0.4 -0.828 28.9-118.8-110.6 135.9 16.2 18.9 16.2 48 58 A S E > -G 34 0A 0 5,-3.3 4,-2.0 -2,-0.4 -14,-0.2 -0.559 18.5-149.1 -65.4 124.0 13.7 21.6 15.6 49 59 A T T 4 S+ 0 0 50 -16,-2.5 -1,-0.1 -2,-0.4 -15,-0.1 0.882 94.0 40.2 -60.3 -41.9 15.6 24.8 14.5 50 60 A E T 4 S+ 0 0 107 -17,-0.5 -1,-0.2 -20,-0.3 -19,-0.1 0.756 128.2 25.8 -86.2 -26.4 13.0 27.1 16.1 51 61 A T T 4 S- 0 0 22 2,-0.2 -2,-0.2 -20,-0.1 -1,-0.1 0.577 89.9-128.8-116.4 -15.6 12.3 25.4 19.3 52 62 A G < + 0 0 26 -4,-2.0 2,-0.2 1,-0.3 -3,-0.1 0.548 59.4 142.9 76.1 5.5 15.4 23.3 20.1 53 63 A Q - 0 0 8 -38,-0.1 -5,-3.3 -5,-0.1 2,-0.4 -0.556 44.3-135.5 -80.2 146.9 13.2 20.2 20.6 54 64 A Y E -IJ 47 66A 40 12,-3.4 12,-2.0 -7,-0.2 -7,-0.2 -0.808 20.9-112.8-100.3 141.7 14.4 16.7 19.5 55 65 A L E - J 0 65A 0 -9,-2.5 2,-0.4 -2,-0.4 -9,-0.3 -0.508 38.5-174.5 -70.1 139.6 12.2 14.3 17.6 56 66 A R E - J 0 64A 40 8,-2.0 8,-1.6 -2,-0.2 2,-0.6 -1.000 21.8-155.5-136.6 134.4 11.4 11.2 19.7 57 67 A I E - J 0 63A 0 16,-1.6 6,-0.2 -2,-0.4 38,-0.1 -0.966 24.8-147.8-106.3 119.9 9.6 7.9 18.9 58 68 A N > - 0 0 26 4,-3.0 3,-2.6 -2,-0.6 49,-0.1 -0.456 26.6-105.9 -83.6 158.6 8.2 6.5 22.1 59 69 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.844 119.7 58.7 -52.7 -34.3 7.9 2.7 22.7 60 70 A D T 3 S- 0 0 124 1,-0.1 3,-0.1 2,-0.1 47,-0.1 0.462 121.4-105.1 -78.1 0.5 4.1 3.0 22.3 61 71 A G S < S+ 0 0 10 -3,-2.6 46,-2.1 1,-0.4 2,-0.1 0.367 78.1 131.5 95.7 -5.7 4.5 4.4 18.8 62 72 A T B -K 106 0A 69 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.479 45.1-147.4 -75.6 155.5 3.7 8.0 19.6 63 73 A V E + J 0 57A 12 42,-0.6 -42,-0.6 -6,-0.2 2,-0.3 -0.991 29.7 147.5-128.2 125.8 6.0 10.7 18.3 64 74 A D E -EJ 20 56A 45 -8,-1.6 -8,-2.0 -2,-0.4 2,-0.4 -0.830 42.6 -98.5-142.6-177.3 6.6 13.9 20.2 65 75 A G E + J 0 55A 7 -46,-2.6 2,-0.3 -2,-0.3 -10,-0.2 -0.870 36.2 175.5-109.9 147.8 9.3 16.5 20.9 66 76 A T E - J 0 54A 16 -12,-2.0 -12,-3.4 -2,-0.4 -47,-0.0 -0.981 33.0-154.9-144.6 154.3 11.6 16.6 23.9 67 76AA R + 0 0 149 -2,-0.3 2,-1.3 -14,-0.2 3,-0.1 0.283 63.0 117.8-109.8 8.9 14.5 18.6 25.2 68 77 A D > - 0 0 72 1,-0.2 3,-1.6 -14,-0.1 6,-0.1 -0.637 45.0-172.1 -75.7 95.7 15.7 15.7 27.4 69 78 A R T 3 S+ 0 0 105 -2,-1.3 -1,-0.2 1,-0.3 5,-0.1 0.649 78.2 65.1 -64.9 -16.9 19.0 15.1 25.8 70 79 A S T 3 S+ 0 0 96 -3,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.485 74.3 102.2 -87.0 -2.5 19.4 11.9 28.0 71 80 A D X - 0 0 21 -3,-1.6 3,-1.6 1,-0.1 4,-0.1 -0.720 60.3-155.0 -87.6 114.2 16.5 10.0 26.4 72 81 A P G > S+ 0 0 49 0, 0.0 3,-1.4 0, 0.0 20,-0.4 0.619 83.5 81.7 -68.9 -5.6 17.9 7.4 24.0 73 82 A H G 3 S+ 0 0 32 1,-0.3 -16,-1.6 19,-0.1 20,-0.1 0.437 79.1 69.4 -76.6 4.0 14.6 7.5 22.0 74 83 A I G < S+ 0 0 1 -3,-1.6 -28,-0.5 -18,-0.2 2,-0.4 0.511 76.0 104.5 -93.2 -4.3 15.8 10.6 20.2 75 84 A Q < - 0 0 42 -3,-1.4 16,-1.6 -4,-0.1 17,-0.5 -0.636 49.3-179.4 -84.2 131.2 18.5 8.7 18.3 76 85 A F E -HL 44 90A 0 -32,-2.8 -32,-2.6 -2,-0.4 2,-0.4 -0.856 22.8-147.7-124.4 158.7 17.8 8.0 14.6 77 86 A Q E - 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