==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 11-OCT-10 3P6I . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.BLABER,J.LEE . 127 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 69.3 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 . 54 42.5 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 3.9 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 . 16 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 8.7 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 . 1 0.8 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 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 10 A K > 0 0 202 0, 0.0 3,-2.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -92.2 0.4 21.9 21.2 2 28 A G T 3 - 0 0 59 1,-0.3 47,-0.1 125,-0.2 124,-0.0 -0.242 360.0 -3.9 -47.8 101.5 3.6 22.2 23.3 3 29 A G T 3 S+ 0 0 10 123,-1.4 46,-2.4 -2,-0.4 -1,-0.3 0.441 95.3 137.9 95.4 -1.1 5.8 19.4 22.1 4 30 A T B < -A 48 0A 59 -3,-2.6 122,-3.0 44,-0.2 2,-0.4 -0.414 41.2-145.8 -75.0 157.4 3.5 17.7 19.6 5 31 A V E +B 125 0A 12 42,-0.7 84,-0.7 120,-0.2 2,-0.3 -0.990 31.0 145.3-125.2 128.8 4.8 16.5 16.3 6 32 A D E -BC 124 88A 42 118,-2.0 118,-2.1 -2,-0.4 2,-0.3 -0.850 42.3 -95.5-147.1-174.7 2.7 16.6 13.1 7 33 A G E +B 123 0A 7 80,-2.5 2,-0.3 -2,-0.3 116,-0.2 -0.850 34.8 175.4-111.8 147.5 2.8 17.1 9.4 8 34 A T E -B 122 0A 15 114,-2.1 114,-3.5 -2,-0.3 79,-0.0 -0.991 32.7-156.1-146.1 152.6 2.1 20.3 7.4 9 35 A R + 0 0 147 -2,-0.3 2,-1.3 112,-0.2 3,-0.1 0.247 62.9 118.3-106.2 8.5 2.3 21.5 3.8 10 36 A D > - 0 0 73 1,-0.2 3,-1.5 112,-0.1 6,-0.2 -0.635 43.5-174.4 -78.6 95.1 2.6 25.1 5.0 11 37 A R T 3 S+ 0 0 99 -2,-1.3 -1,-0.2 1,-0.3 5,-0.1 0.654 79.1 61.0 -68.5 -17.1 6.0 25.8 3.5 12 38 A S T 3 S+ 0 0 97 -3,-0.1 2,-0.6 3,-0.0 -1,-0.3 0.613 76.7 108.2 -84.7 -13.9 6.1 29.2 5.3 13 39 A D X - 0 0 26 -3,-1.5 3,-1.7 1,-0.2 4,-0.1 -0.534 59.4-156.3 -70.3 113.0 5.9 27.6 8.7 14 40 A T G > S+ 0 0 60 -2,-0.6 3,-1.5 1,-0.3 20,-0.3 0.679 84.3 77.5 -64.6 -17.0 9.4 28.0 10.3 15 41 A H G 3 S+ 0 0 46 1,-0.3 110,-1.3 18,-0.1 -1,-0.3 0.523 79.7 70.1 -72.7 -5.2 8.7 25.0 12.6 16 42 A I G < S+ 0 0 0 -3,-1.7 98,-0.5 108,-0.2 2,-0.3 0.484 76.7 105.0 -87.2 -2.8 9.4 22.7 9.7 17 43 A Q < - 0 0 17 -3,-1.5 16,-2.5 96,-0.1 17,-0.5 -0.633 50.6-176.0 -85.3 134.8 13.1 23.5 9.8 18 44 A F E -DE 32 112A 0 94,-2.7 94,-2.6 -2,-0.3 2,-0.4 -0.875 24.0-145.7-127.4 157.2 15.5 21.0 11.2 19 45 A Q E -D 31 0A 78 12,-2.9 12,-2.8 -2,-0.3 2,-0.6 -0.991 15.8-151.7-116.6 130.0 19.1 20.6 12.1 20 46 A I E -D 30 0A 59 -2,-0.4 10,-0.2 10,-0.2 -2,-0.0 -0.908 21.0-179.5-101.2 119.9 20.6 17.1 11.7 21 47 A S E -D 29 0A 39 8,-1.9 8,-2.7 -2,-0.6 2,-0.1 -0.938 29.6-107.5-123.2 144.1 23.5 16.5 14.1 22 48 A P E -D 28 0A 103 0, 0.0 2,-0.4 0, 0.0 6,-0.3 -0.395 21.7-165.0 -63.7 139.0 25.7 13.5 14.7 23 49 A E - 0 0 45 4,-2.7 4,-0.5 37,-0.2 2,-0.3 -0.817 66.5 -48.8-122.6 88.9 25.2 11.5 17.8 24 50 A G S S- 0 0 60 -2,-0.4 0, 0.0 1,-0.2 0, 0.0 -0.681 103.5 -36.4 83.1-137.1 28.4 9.4 18.0 25 51 A N S S+ 0 0 175 -2,-0.3 -1,-0.2 -3,-0.1 3,-0.0 0.859 131.1 14.1 -98.7 -41.6 29.5 7.5 14.9 26 52 A G S S+ 0 0 61 -3,-0.3 36,-0.3 2,-0.0 2,-0.3 0.311 109.3 71.6-122.8 9.6 26.5 6.2 13.0 27 53 A E - 0 0 59 -4,-0.5 -4,-2.7 34,-0.1 2,-0.3 -0.797 54.9-154.7-126.5 166.0 23.4 8.0 14.3 28 54 A V E -DF 22 60A 25 32,-2.7 32,-2.9 -6,-0.3 2,-0.4 -0.921 13.3-133.2-135.5 160.9 21.9 11.4 14.3 29 55 A L E -D 21 0A 0 -8,-2.7 -8,-1.9 -2,-0.3 2,-0.7 -0.891 17.3-143.4-106.9 148.9 19.5 13.7 16.2 30 56 A L E -D 20 0A 0 28,-0.5 9,-2.5 -2,-0.4 2,-0.5 -0.918 26.3-172.9-115.7 102.1 16.8 15.5 14.4 31 57 A K E -DG 19 38A 59 -12,-2.8 -12,-2.9 -2,-0.7 2,-0.4 -0.846 26.5-124.1-108.7 129.8 16.4 18.9 16.1 32 58 A S E > -D 18 0A 0 5,-3.3 4,-2.0 -2,-0.5 -14,-0.3 -0.524 18.5-149.6 -63.7 121.3 13.8 21.6 15.5 33 59 A T T 4 S+ 0 0 32 -16,-2.5 -1,-0.2 -2,-0.4 -15,-0.1 0.906 91.8 42.9 -59.1 -44.2 15.6 24.8 14.6 34 60 A E T 4 S+ 0 0 103 -17,-0.5 -1,-0.2 -20,-0.3 -19,-0.1 0.754 127.3 24.8 -81.7 -26.6 13.0 27.1 16.1 35 61 A T T 4 S- 0 0 24 2,-0.2 -2,-0.2 -20,-0.1 -1,-0.2 0.601 91.4-128.0-115.1 -16.3 12.2 25.3 19.4 36 62 A G < + 0 0 20 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.542 59.9 141.6 77.3 6.8 15.4 23.3 20.1 37 63 A Q - 0 0 8 88,-0.1 -5,-3.3 -5,-0.1 2,-0.4 -0.603 45.2-136.4 -83.9 143.4 13.3 20.1 20.6 38 64 A Y E -GH 31 50A 27 12,-3.2 12,-1.9 -2,-0.3 -7,-0.2 -0.774 23.9-110.7 -94.8 140.3 14.5 16.7 19.4 39 65 A L E - H 0 49A 0 -9,-2.5 2,-0.4 -2,-0.4 -9,-0.3 -0.499 39.3-170.7 -66.3 137.3 12.2 14.3 17.6 40 66 A R E - H 0 48A 44 8,-2.4 8,-1.9 -2,-0.2 2,-0.6 -0.998 19.8-155.9-134.2 131.6 11.5 11.3 19.8 41 67 A I E - H 0 47A 0 16,-1.8 6,-0.2 -2,-0.4 38,-0.1 -0.950 23.1-147.2-104.7 115.9 9.7 8.0 18.9 42 68 A N > - 0 0 29 4,-3.0 3,-2.9 -2,-0.6 49,-0.1 -0.455 26.7-107.6 -78.9 152.1 8.3 6.5 22.1 43 69 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.812 119.7 60.0 -49.8 -29.2 8.2 2.7 22.6 44 70 A D T 3 S- 0 0 123 2,-0.1 3,-0.1 1,-0.1 47,-0.0 0.425 121.4-105.4 -82.4 2.7 4.3 3.0 22.1 45 71 A G S < S+ 0 0 9 -3,-2.9 46,-2.0 1,-0.4 2,-0.1 0.287 78.2 132.3 94.7 -10.1 4.7 4.5 18.7 46 72 A T B -I 90 0A 68 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.444 44.7-148.6 -71.2 149.9 3.8 8.0 19.6 47 73 A V E + H 0 41A 12 42,-0.7 -42,-0.7 -6,-0.2 2,-0.2 -0.981 29.8 144.2-124.2 129.0 6.1 10.7 18.3 48 74 A D E -AH 4 40A 43 -8,-1.9 -8,-2.4 -2,-0.4 2,-0.4 -0.830 43.5 -94.5-146.7-176.1 6.8 14.0 20.2 49 75 A G E + H 0 39A 8 -46,-2.4 2,-0.3 -2,-0.2 -10,-0.2 -0.871 34.1 178.7-110.3 146.0 9.5 16.5 20.9 50 76 A T E - H 0 38A 17 -12,-1.9 -12,-3.2 -2,-0.4 -47,-0.0 -0.989 29.3-158.2-140.5 150.5 11.8 16.6 24.0 51 76AA R + 0 0 147 -2,-0.3 2,-1.2 -14,-0.2 3,-0.1 0.222 61.6 118.6-106.3 11.4 14.6 18.8 25.1 52 77 A D > - 0 0 75 1,-0.2 3,-1.9 -14,-0.1 -2,-0.0 -0.677 46.8-169.0 -80.5 100.1 15.9 16.0 27.4 53 78 A R T 3 S+ 0 0 112 -2,-1.2 -1,-0.2 1,-0.3 5,-0.1 0.700 83.5 60.5 -63.8 -20.7 19.4 15.5 25.9 54 79 A S T 3 S+ 0 0 94 -3,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.466 76.3 123.1 -85.0 -2.7 19.7 12.3 27.9 55 80 A D X - 0 0 21 -3,-1.9 3,-0.7 1,-0.1 4,-0.1 -0.387 53.4-153.3 -66.9 136.1 16.7 10.7 26.3 56 81 A T T 3 S+ 0 0 70 1,-0.2 3,-0.3 2,-0.1 20,-0.3 0.474 86.8 65.2 -88.5 -3.8 17.5 7.3 24.6 57 82 A H T 3 S+ 0 0 32 1,-0.2 -16,-1.8 19,-0.1 -1,-0.2 0.202 81.2 76.2-108.2 16.5 14.7 7.6 22.1 58 83 A I < + 0 0 0 -3,-0.7 -28,-0.5 -18,-0.2 2,-0.5 0.423 69.2 104.1-102.1 -2.2 16.0 10.6 20.1 59 84 A Q - 0 0 22 -3,-0.3 16,-2.3 -30,-0.1 17,-0.5 -0.699 49.7-176.7 -88.5 128.2 18.7 8.7 18.2 60 85 A F E -FJ 28 74A 0 -32,-2.9 -32,-2.7 -2,-0.5 2,-0.5 -0.865 22.0-145.9-121.8 153.9 18.0 8.0 14.6 61 86 A Q E - J 0 73A 82 12,-2.8 12,-2.6 -2,-0.3 2,-0.6 -0.980 16.0-146.9-113.7 131.0 19.6 6.1 11.7 62 87 A I E - J 0 72A 60 -2,-0.5 10,-0.2 -36,-0.3 -2,-0.0 -0.884 17.9-169.8 -97.8 121.1 19.1 7.5 8.2 63 88 A S E - J 0 71A 32 8,-2.1 8,-2.4 -2,-0.6 2,-0.1 -0.954 22.9-119.7-117.4 131.2 19.0 4.8 5.6 64 89 A P E - J 0 70A 113 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.426 25.4-179.7 -66.0 133.3 19.2 5.3 1.8 65 90 A E E - 0 0 57 4,-3.2 5,-0.2 1,-0.2 36,-0.0 0.313 46.4-108.3-116.2 2.1 16.1 4.0 0.0 66 91 A G E > S+ J 0 69A 44 3,-0.6 3,-1.7 1,-0.0 -1,-0.2 0.042 95.8 64.6 83.3 160.7 17.2 5.0 -3.5 67 92 A N T 3 S- 0 0 161 1,-0.3 3,-0.1 -3,-0.1 -1,-0.0 0.772 131.4 -63.2 59.9 28.1 15.8 7.8 -5.7 68 93 A G T 3 S+ 0 0 67 1,-0.3 36,-0.5 35,-0.0 2,-0.3 0.619 107.4 125.7 75.2 12.8 17.0 10.4 -3.2 69 94 A E E < -J 66 0A 42 -3,-1.7 -4,-3.2 34,-0.1 -3,-0.6 -0.735 37.9-169.1-103.8 155.2 14.7 9.0 -0.4 70 95 A V E -JK 64 102A 21 32,-2.4 32,-3.1 -2,-0.3 2,-0.4 -0.928 18.9-130.8-134.2 158.6 15.6 7.9 3.1 71 96 A L E -J 63 0A 0 -8,-2.4 -8,-2.1 -2,-0.3 2,-0.6 -0.864 16.7-144.9-102.0 149.5 14.0 6.1 6.0 72 97 A L E -J 62 0A 0 28,-0.5 9,-2.5 -2,-0.4 2,-0.5 -0.919 24.5-174.8-117.6 100.7 14.3 7.7 9.5 73 98 A K E -JL 61 80A 67 -12,-2.6 -12,-2.8 -2,-0.6 2,-0.4 -0.861 25.3-130.1-109.9 126.6 14.6 4.8 11.9 74 99 A S E > -J 60 0A 0 5,-3.2 4,-2.0 -2,-0.5 5,-0.3 -0.603 16.5-149.7 -70.0 123.4 14.7 5.1 15.7 75 100 A T T 4 S+ 0 0 39 -16,-2.3 -1,-0.2 -2,-0.4 -15,-0.1 0.863 90.2 51.5 -65.4 -37.6 17.7 3.1 16.9 76 101 A E T 4 S+ 0 0 110 -17,-0.5 -1,-0.2 -20,-0.3 -19,-0.1 0.855 125.5 20.2 -71.1 -37.3 16.2 2.2 20.3 77 102 A T T 4 S- 0 0 18 2,-0.2 -2,-0.2 -3,-0.2 -1,-0.2 0.477 92.9-125.0-115.7 -4.8 12.9 0.8 19.1 78 103 A G < + 0 0 24 -4,-2.0 2,-0.4 1,-0.2 -3,-0.1 0.643 61.6 144.4 69.0 14.2 13.4 -0.0 15.4 79 107 A Q - 0 0 7 -5,-0.3 -5,-3.2 -38,-0.1 2,-0.3 -0.704 43.9-138.1 -90.6 137.5 10.5 2.1 14.4 80 108 A Y E -LM 73 92A 18 12,-3.5 12,-1.9 -2,-0.4 -7,-0.2 -0.721 25.9-109.2 -89.1 139.9 10.4 4.2 11.3 81 109 A L E - M 0 91A 0 -9,-2.5 2,-0.4 -2,-0.3 -9,-0.3 -0.491 41.0-170.7 -64.7 136.1 9.0 7.7 11.3 82 110 A R E - M 0 90A 49 8,-2.4 8,-1.8 -2,-0.2 2,-0.6 -0.996 20.3-156.8-133.8 134.3 5.7 7.9 9.5 83 111 A I E - M 0 89A 0 16,-1.6 6,-0.2 -2,-0.4 36,-0.1 -0.963 22.5-148.1-108.1 118.0 3.5 10.9 8.4 84 112 A N > - 0 0 25 4,-2.8 3,-2.6 -2,-0.6 -77,-0.1 -0.446 26.2-109.1 -80.6 154.5 -0.1 9.7 7.9 85 113 A P T 3 S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.800 119.0 60.8 -54.2 -27.7 -2.4 11.3 5.3 86 114 A D T 3 S- 0 0 122 2,-0.1 3,-0.1 1,-0.1 -79,-0.0 0.449 121.2-107.1 -80.4 1.6 -4.3 13.0 8.2 87 115 A G S < S+ 0 0 8 -3,-2.6 -80,-2.5 1,-0.3 2,-0.1 0.351 77.2 132.3 90.7 -6.6 -1.2 14.8 9.3 88 116 A T B -C 6 0A 67 -82,-0.2 -4,-2.8 -5,-0.1 2,-0.4 -0.454 45.3-146.0 -72.1 154.5 -0.5 12.8 12.4 89 117 A V E + M 0 83A 11 -84,-0.7 -42,-0.7 -6,-0.2 2,-0.2 -0.988 32.3 139.4-124.9 129.3 3.0 11.5 12.9 90 118 A D E -IM 46 82A 41 -8,-1.8 -8,-2.4 -2,-0.4 2,-0.3 -0.837 43.9 -91.7-150.3-172.3 3.9 8.2 14.6 91 119 A G E + M 0 81A 9 -46,-2.0 2,-0.3 -2,-0.2 -10,-0.2 -0.849 30.3 180.0-112.9 150.6 6.2 5.2 14.3 92 123 A T E - 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