==== 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 3Q7Y . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.BLABER,J.LEE . 124 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6003.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 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 . 51 41.1 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 4.0 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-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 . 1 0.8 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 . 13 10.5 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 . 9 0 0 3 3 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 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 58 0, 0.0 122,-2.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 153.6 -6.1 -3.7 -13.1 2 12 A V E -AB 34 122A 25 32,-3.2 32,-2.7 120,-0.3 2,-0.4 -0.886 360.0-133.7-133.9 160.6 -3.7 -5.5 -10.7 3 13 A L E - B 0 121A 5 118,-2.8 118,-2.7 -2,-0.3 2,-0.6 -0.899 17.4-146.3-107.2 148.1 -1.6 -5.0 -7.6 4 14 A L E - B 0 120A 1 28,-0.5 9,-2.5 -2,-0.4 2,-0.5 -0.943 19.3-172.5-116.6 110.0 1.9 -6.4 -7.5 5 15 A R E -CB 12 119A 100 114,-2.7 114,-3.3 -2,-0.6 2,-0.3 -0.882 24.8-119.8-110.5 129.6 2.9 -7.5 -4.0 6 16 A S E > - B 0 118A 3 5,-3.1 4,-1.9 -2,-0.5 112,-0.2 -0.462 11.5-152.2 -64.7 126.1 6.4 -8.6 -3.0 7 17 A T T 4 S+ 0 0 68 110,-2.3 -1,-0.2 -2,-0.3 111,-0.1 0.888 95.9 44.0 -60.9 -39.4 6.5 -12.2 -1.6 8 18 A D T 4 S+ 0 0 79 109,-0.5 -1,-0.2 106,-0.4 107,-0.1 0.891 129.7 18.1 -77.8 -44.5 9.5 -11.3 0.5 9 19 A T T 4 S- 0 0 14 2,-0.2 -2,-0.2 106,-0.1 -1,-0.1 0.510 88.9-127.3-111.9 -10.8 8.6 -7.9 2.0 10 20 A G < + 0 0 8 -4,-1.9 2,-0.3 1,-0.2 -3,-0.1 0.607 62.0 141.6 69.9 11.5 4.8 -7.7 1.6 11 21 A Q - 0 0 20 -6,-0.0 -5,-3.1 12,-0.0 2,-0.4 -0.674 48.9-130.6 -87.7 139.5 5.3 -4.3 -0.1 12 22 A W E -CD 5 24A 35 12,-3.2 12,-1.6 -2,-0.3 2,-0.3 -0.720 28.9-106.9 -86.2 137.7 3.2 -3.2 -3.1 13 23 A L E - D 0 23A 0 -9,-2.5 2,-0.4 -2,-0.4 -9,-0.3 -0.466 46.7-170.6 -63.1 125.0 4.9 -1.8 -6.2 14 24 A R E - D 0 22A 44 8,-3.2 8,-2.4 -2,-0.3 2,-0.5 -0.966 23.4-154.9-128.4 133.5 4.3 1.9 -6.2 15 25 A I E - D 0 21A 4 16,-2.6 6,-0.2 -2,-0.4 18,-0.1 -0.924 25.4-144.2-101.3 134.4 4.8 4.7 -8.7 16 26 A N > - 0 0 28 4,-3.0 3,-3.1 -2,-0.5 49,-0.1 -0.608 27.1-103.3 -97.7 157.1 5.2 8.1 -7.1 17 27 A P T 3 S+ 0 0 136 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.775 122.7 57.0 -44.3 -30.7 4.0 11.6 -8.3 18 28 A D T 3 S- 0 0 113 2,-0.1 3,-0.1 1,-0.0 47,-0.1 0.254 120.2-108.0 -91.3 11.8 7.6 12.3 -9.2 19 29 A G S < S+ 0 0 11 -3,-3.1 46,-1.5 1,-0.3 2,-0.1 0.322 77.8 130.2 83.0 -9.2 7.9 9.2 -11.4 20 30 A T B -E 64 0A 61 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.409 49.7-137.3 -75.5 156.4 10.1 7.3 -9.1 21 31 A V E +D 15 0A 11 42,-0.8 84,-0.8 -6,-0.2 2,-0.2 -0.952 37.2 133.3-120.8 135.1 9.2 3.7 -8.2 22 32 A D E -DF 14 104A 40 -8,-2.4 -8,-3.2 -2,-0.4 2,-0.3 -0.798 46.7 -84.0-154.2-166.5 9.3 2.1 -4.7 23 33 A G E -D 13 0A 7 80,-1.7 2,-0.3 -2,-0.2 -10,-0.2 -0.826 30.5-171.0-114.7 154.5 7.4 -0.1 -2.4 24 34 A T E -D 12 0A 16 -12,-1.6 -12,-3.2 -2,-0.3 79,-0.0 -0.996 26.2-155.2-141.0 149.0 4.6 0.6 0.2 25 35 A R S S+ 0 0 178 -2,-0.3 2,-0.9 -14,-0.2 -1,-0.1 0.354 75.7 98.3 -93.1 1.3 2.8 -1.4 2.9 26 36 A D > - 0 0 78 1,-0.1 3,-2.0 -14,-0.1 -1,-0.1 -0.800 53.6-170.6-101.5 101.4 -0.1 1.0 2.5 27 37 A R T 3 S+ 0 0 122 -2,-0.9 -1,-0.1 1,-0.3 5,-0.1 0.572 81.8 71.1 -63.4 -13.7 -2.8 -0.5 0.3 28 38 A S T 3 S+ 0 0 93 -3,-0.0 -1,-0.3 4,-0.0 -2,-0.0 0.537 71.6 115.5 -83.3 -5.7 -4.6 2.9 0.3 29 39 A D X - 0 0 33 -3,-2.0 3,-0.6 1,-0.1 -5,-0.0 -0.415 59.6-149.1 -67.5 137.2 -1.9 4.3 -2.0 30 40 A P G > S+ 0 0 84 0, 0.0 3,-1.1 0, 0.0 20,-0.2 0.832 88.2 65.7 -75.5 -34.1 -3.2 5.3 -5.4 31 41 A G G 3 S+ 0 0 3 1,-0.2 -16,-2.6 -16,-0.1 -2,-0.1 0.207 81.8 80.1 -79.3 17.8 0.1 4.6 -7.3 32 42 A I G < + 0 0 3 -3,-0.6 2,-0.5 -18,-0.2 -28,-0.5 0.368 66.2 101.5-104.4 3.6 -0.0 0.9 -6.7 33 43 A Q < + 0 0 54 -3,-1.1 16,-1.9 -30,-0.1 17,-0.6 -0.798 48.9 173.3 -95.9 128.0 -2.5 0.0 -9.5 34 44 A W E -AG 2 48A 0 -32,-2.7 -32,-3.2 -2,-0.5 2,-0.4 -0.856 26.2-142.1-130.6 157.9 -1.1 -1.5 -12.7 35 45 A Q E - G 0 47A 85 12,-2.3 12,-2.5 -2,-0.3 2,-0.6 -0.989 12.1-148.5-119.4 135.0 -2.2 -3.0 -15.9 36 46 A I E + G 0 46A 49 -2,-0.4 10,-0.2 10,-0.2 -2,-0.0 -0.914 23.8 176.7 -99.5 116.8 -0.4 -5.9 -17.5 37 47 A S E - G 0 45A 49 8,-2.7 8,-2.4 -2,-0.6 -2,-0.0 -0.950 25.8-135.4-130.2 113.7 -0.7 -5.6 -21.3 38 48 A P E - G 0 44A 97 0, 0.0 6,-0.3 0, 0.0 -2,-0.0 -0.372 7.5-146.5 -59.9 141.1 1.0 -8.0 -23.7 39 49 A D - 0 0 31 4,-1.8 5,-0.1 -2,-0.0 36,-0.0 0.474 43.1-111.3 -88.5 0.8 2.6 -6.1 -26.6 40 50 A G S S+ 0 0 70 3,-0.5 4,-0.1 2,-0.0 0, 0.0 0.287 103.1 84.1 93.9 -8.3 1.7 -9.1 -28.8 41 51 A N S S- 0 0 139 2,-0.3 3,-0.1 0, 0.0 0, 0.0 0.455 115.3 -83.1-105.5 -3.9 5.4 -10.1 -29.3 42 52 A G S S+ 0 0 49 1,-0.6 2,-0.0 34,-0.0 -2,-0.0 -0.263 103.1 85.1 128.9 -47.4 5.8 -12.2 -26.2 43 53 A P - 0 0 19 0, 0.0 -4,-1.8 0, 0.0 -1,-0.6 -0.251 65.1-138.7 -77.2 173.0 6.7 -9.6 -23.5 44 54 A V E -GH 38 76A 16 32,-3.0 32,-2.8 -6,-0.3 2,-0.4 -0.909 6.0-138.3-126.4 157.4 4.2 -7.6 -21.5 45 55 A L E -G 37 0A 7 -8,-2.4 -8,-2.7 -2,-0.3 2,-0.6 -0.912 10.6-142.7-111.8 147.5 4.3 -3.9 -20.5 46 56 A L E -G 36 0A 0 28,-0.4 9,-2.9 -2,-0.4 2,-0.4 -0.941 22.3-173.5-113.4 114.6 3.3 -2.8 -17.1 47 57 A R E -GI 35 54A 102 -12,-2.5 -12,-2.3 -2,-0.6 2,-0.4 -0.903 24.6-124.5-116.4 130.6 1.4 0.5 -17.1 48 58 A S E > -G 34 0A 1 5,-3.2 4,-2.1 -2,-0.4 -14,-0.2 -0.587 11.5-155.6 -68.4 125.0 0.3 2.6 -14.2 49 59 A T T 4 S+ 0 0 44 -16,-1.9 -1,-0.2 -2,-0.4 -15,-0.1 0.830 92.5 55.4 -70.3 -29.8 -3.5 3.2 -14.3 50 60 A D T 4 S+ 0 0 78 -17,-0.6 -1,-0.2 -20,-0.2 -19,-0.1 0.945 129.2 7.9 -63.2 -52.7 -3.0 6.3 -12.2 51 61 A T T 4 S- 0 0 43 2,-0.2 -2,-0.2 -20,-0.1 -1,-0.1 0.635 89.1-124.2-111.3 -19.9 -0.5 8.1 -14.4 52 62 A G < + 0 0 15 -4,-2.1 2,-0.2 1,-0.3 -3,-0.1 0.424 63.4 139.8 83.2 -0.1 -0.2 6.1 -17.6 53 63 A Q - 0 0 28 -6,-0.1 -5,-3.2 1,-0.1 2,-0.3 -0.490 49.5-128.3 -75.0 145.2 3.5 5.8 -17.1 54 64 A W E -IJ 47 66A 28 12,-2.8 12,-1.8 -7,-0.2 2,-0.4 -0.736 24.6-107.2 -91.3 144.7 5.1 2.4 -18.0 55 65 A L E - J 0 65A 0 -9,-2.9 2,-0.4 -2,-0.3 -9,-0.3 -0.573 45.3-169.9 -68.6 122.7 7.4 0.6 -15.6 56 66 A R E - J 0 64A 48 8,-3.0 8,-2.3 -2,-0.4 2,-0.5 -0.944 19.4-162.1-123.0 137.1 11.0 0.9 -16.9 57 67 A I E - J 0 63A 0 16,-2.2 6,-0.2 -2,-0.4 18,-0.1 -0.984 18.4-152.2-116.7 131.3 14.2 -0.7 -15.9 58 68 A N > - 0 0 23 4,-2.8 3,-2.3 -2,-0.5 49,-0.1 -0.568 28.9-106.9-101.0 162.9 17.4 1.0 -17.2 59 69 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.801 118.3 62.2 -60.2 -28.4 20.8 -0.5 -17.9 60 70 A D T 3 S- 0 0 119 2,-0.1 3,-0.1 1,-0.1 47,-0.1 0.495 120.6-108.4 -75.3 -2.6 22.2 1.1 -14.7 61 71 A G S < S+ 0 0 9 -3,-2.3 46,-2.3 1,-0.3 2,-0.2 0.399 75.5 132.4 94.5 -2.2 19.8 -1.0 -12.7 62 72 A T B -K 106 0A 65 44,-0.2 -4,-2.8 -5,-0.0 2,-0.4 -0.547 44.3-147.4 -82.2 150.5 17.4 1.7 -11.7 63 73 A V E + J 0 57A 11 42,-0.7 -42,-0.8 -6,-0.2 2,-0.2 -0.959 33.3 137.4-119.1 131.0 13.7 1.3 -12.0 64 74 A D E -EJ 20 56A 39 -8,-2.3 -8,-3.0 -2,-0.4 2,-0.3 -0.806 48.3 -81.5-150.4-167.1 11.4 4.3 -12.8 65 75 A G E - J 0 55A 10 -46,-1.5 2,-0.3 -2,-0.2 -10,-0.2 -0.843 38.9-178.7-108.5 149.9 8.4 5.4 -14.9 66 76 A T E - J 0 54A 15 -12,-1.8 -12,-2.8 -2,-0.3 -47,-0.0 -0.978 31.6-157.1-141.5 156.4 8.4 6.6 -18.5 67 76AA R + 0 0 151 -2,-0.3 2,-1.1 -14,-0.2 -1,-0.1 0.348 67.4 109.1-106.6 4.0 6.0 7.8 -21.1 68 77 A D > - 0 0 78 1,-0.2 3,-1.9 -14,-0.1 6,-0.1 -0.698 48.3-171.4 -86.5 100.9 8.3 6.8 -23.9 69 78 A R T 3 S+ 0 0 113 -2,-1.1 -1,-0.2 1,-0.3 5,-0.1 0.671 84.7 58.4 -64.7 -17.6 6.6 3.8 -25.5 70 79 A S T 3 S+ 0 0 107 -3,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.402 74.8 117.7 -94.0 -0.5 9.8 3.2 -27.6 71 80 A D X - 0 0 24 -3,-1.9 3,-1.4 1,-0.2 4,-0.1 -0.555 60.3-146.3 -72.5 127.4 12.0 2.8 -24.6 72 81 A P G > S+ 0 0 66 0, 0.0 3,-0.9 0, 0.0 20,-0.4 0.660 90.4 72.1 -71.3 -13.0 13.5 -0.8 -24.7 73 82 A G G 3 S+ 0 0 1 1,-0.2 -16,-2.2 19,-0.1 -2,-0.1 0.356 81.8 71.5 -84.6 5.7 13.5 -1.0 -20.9 74 83 A I G < S+ 0 0 0 -3,-1.4 2,-0.5 -18,-0.2 -28,-0.4 0.490 72.8 99.4 -98.2 -3.0 9.7 -1.3 -20.6 75 84 A Q < - 0 0 30 -3,-0.9 16,-2.2 -4,-0.1 17,-0.5 -0.728 52.4-177.3 -87.8 124.7 9.4 -4.8 -22.0 76 85 A W E -HL 44 90A 0 -32,-2.8 -32,-3.0 -2,-0.5 2,-0.5 -0.916 20.4-147.1-121.7 148.7 9.0 -7.5 -19.4 77 86 A Q E - L 0 89A 83 12,-2.7 12,-2.5 -2,-0.3 2,-0.4 -0.967 17.0-145.1-113.1 123.0 8.9 -11.3 -19.5 78 87 A I E - L 0 88A 40 -2,-0.5 10,-0.2 10,-0.2 8,-0.0 -0.699 15.0-175.5 -85.5 131.7 6.7 -13.0 -16.9 79 88 A S E - L 0 87A 53 8,-2.3 8,-2.2 -2,-0.4 2,-0.2 -0.898 15.9-149.7-125.8 103.3 7.8 -16.3 -15.5 80 89 A P E - L 0 86A 85 0, 0.0 2,-1.1 0, 0.0 6,-0.3 -0.497 9.6-141.2 -75.5 139.1 5.3 -17.9 -13.1 81 90 A D > - 0 0 99 4,-2.8 3,-2.4 -2,-0.2 -2,-0.0 -0.812 64.4 -72.8 -92.4 91.6 6.5 -20.1 -10.3 82 91 A G T 3 S- 0 0 55 -2,-1.1 -1,-0.0 1,-0.3 0, 0.0 -0.289 102.1 -28.4 52.8-133.6 3.6 -22.6 -10.6 83 92 A N T 3 S+ 0 0 174 -3,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.213 129.1 76.7 -94.9 14.3 0.4 -21.1 -9.2 84 93 A G S < S- 0 0 31 -3,-2.4 36,-0.3 1,-0.3 -2,-0.1 0.289 94.0 -25.2-101.6-138.4 2.4 -18.8 -6.9 85 94 A P - 0 0 20 0, 0.0 -4,-2.8 0, 0.0 -1,-0.3 -0.201 59.4-134.4 -74.6 169.5 4.4 -15.7 -7.5 86 95 A V E -LM 80 118A 11 32,-3.0 32,-2.4 -6,-0.3 2,-0.4 -0.824 4.9-129.0-119.4 160.5 6.0 -14.6 -10.7 87 96 A L E -L 79 0A 15 -8,-2.2 -8,-2.3 -2,-0.3 2,-0.5 -0.859 15.8-152.3-101.3 147.0 9.4 -13.3 -11.8 88 97 A L E -L 78 0A 3 28,-0.4 9,-2.5 -2,-0.4 2,-0.4 -0.961 17.4-173.9-122.4 110.1 9.5 -10.2 -14.0 89 98 A R E -LN 77 96A 109 -12,-2.5 -12,-2.7 -2,-0.5 2,-0.3 -0.903 26.3-118.6-114.2 132.3 12.6 -10.1 -16.2 90 99 A S E > -L 76 0A 3 5,-3.2 4,-1.7 -2,-0.4 -14,-0.2 -0.495 12.6-154.6 -65.2 126.2 13.7 -7.2 -18.5 91 100 A T T 4 S+ 0 0 70 -16,-2.2 -1,-0.2 -2,-0.3 -15,-0.1 0.860 94.9 45.9 -67.5 -33.1 13.8 -8.3 -22.1 92 101 A D T 4 S+ 0 0 78 -17,-0.5 -1,-0.2 -20,-0.4 -19,-0.1 0.934 128.7 17.3 -73.7 -52.5 16.4 -5.6 -22.8 93 102 A T T 4 S- 0 0 21 2,-0.2 -2,-0.2 -21,-0.1 -1,-0.1 0.615 89.4-126.2-103.9 -17.2 18.8 -6.0 -19.8 94 103 A G < + 0 0 17 -4,-1.7 2,-0.2 1,-0.3 -3,-0.1 0.443 63.9 138.0 79.9 0.1 18.1 -9.5 -18.4 95 107 A Q - 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