==== 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 3Q7W . 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) . 6009.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 88 71.0 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 43.5 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 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 . 14 11.3 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 . 7 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 1 0 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 0 232 0, 0.0 36,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 99.5 13.0 -13.8 -18.3 2 11 A E - 0 0 67 34,-0.1 122,-2.7 122,-0.1 2,-0.3 -0.637 360.0-159.3-102.8 163.2 12.2 -10.2 -17.3 3 12 A V E -AB 35 123A 21 32,-2.6 32,-2.6 120,-0.3 2,-0.4 -0.937 14.0-131.3-136.9 159.6 9.0 -8.2 -17.9 4 13 A L E - B 0 122A 0 118,-2.5 118,-2.0 -2,-0.3 2,-0.6 -0.906 15.8-146.5-106.9 145.0 7.9 -4.5 -18.0 5 14 A L E - B 0 121A 1 28,-0.5 9,-3.0 -2,-0.4 2,-0.4 -0.951 26.3-175.9-115.6 113.6 4.8 -3.5 -16.1 6 15 A R E -CB 13 120A 54 114,-2.6 114,-2.6 -2,-0.6 2,-0.3 -0.891 29.7-114.5-122.0 137.9 3.0 -0.7 -17.9 7 16 A S E > - B 0 119A 1 5,-3.0 4,-1.8 -2,-0.4 112,-0.2 -0.499 16.5-153.9 -62.0 125.7 -0.1 1.5 -17.3 8 17 A T T 4 S+ 0 0 49 110,-2.4 -1,-0.2 -2,-0.3 111,-0.1 0.885 94.0 54.1 -63.6 -39.2 -2.9 0.7 -19.8 9 18 A E T 4 S+ 0 0 97 109,-0.5 -1,-0.2 106,-0.4 107,-0.1 0.941 131.0 3.8 -63.8 -51.5 -4.1 4.3 -19.4 10 19 A T T 4 S- 0 0 44 2,-0.1 -2,-0.2 106,-0.0 -1,-0.2 0.524 89.1-118.5-116.4 -13.8 -0.9 6.2 -20.2 11 20 A G < + 0 0 12 -4,-1.8 2,-0.1 1,-0.3 -3,-0.1 0.519 59.7 151.3 80.6 3.4 1.8 3.8 -21.2 12 21 A Q - 0 0 32 -6,-0.1 -5,-3.0 1,-0.1 2,-0.4 -0.454 42.1-128.2 -67.6 141.4 4.0 4.7 -18.3 13 22 A F E -CD 6 25A 2 12,-3.3 12,-2.1 -7,-0.2 -7,-0.2 -0.731 18.3-118.0 -88.8 137.4 6.3 2.0 -17.0 14 23 A L E - D 0 24A 0 -9,-3.0 2,-0.4 -2,-0.4 -9,-0.3 -0.531 36.5-171.7 -68.9 141.0 6.5 1.1 -13.3 15 24 A R E - D 0 23A 43 8,-2.2 8,-1.9 -2,-0.2 2,-0.5 -0.998 21.3-156.2-138.1 132.8 9.9 1.8 -11.8 16 25 A I E - D 0 22A 1 16,-1.7 6,-0.2 -2,-0.4 36,-0.1 -0.979 24.7-146.2-104.5 126.2 11.5 1.0 -8.4 17 26 A N > - 0 0 24 4,-3.0 3,-2.7 -2,-0.5 49,-0.1 -0.548 24.5-109.3 -89.8 154.8 14.3 3.4 -7.7 18 27 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.804 118.9 59.1 -53.1 -30.0 17.5 2.4 -5.8 19 28 A D T 3 S- 0 0 120 1,-0.1 3,-0.1 2,-0.1 47,-0.0 0.426 122.0-105.2 -82.0 1.5 16.3 4.5 -2.8 20 29 A G S < S+ 0 0 10 -3,-2.7 46,-2.2 1,-0.3 2,-0.1 0.343 77.8 131.3 93.6 -7.1 13.1 2.5 -2.5 21 30 A T - 0 0 68 44,-0.2 -4,-3.0 -5,-0.1 2,-0.4 -0.443 43.3-150.2 -74.1 156.5 10.7 5.0 -4.0 22 31 A V E +D 16 0A 15 42,-0.5 84,-0.6 -6,-0.2 2,-0.3 -0.995 30.0 136.4-131.7 131.6 8.3 3.7 -6.7 23 32 A D E -DE 15 105A 46 -8,-1.9 -8,-2.2 -2,-0.4 2,-0.3 -0.892 46.4 -86.8-157.3-173.1 6.9 5.8 -9.6 24 33 A G E +D 14 0A 11 80,-2.3 2,-0.3 -2,-0.3 -10,-0.2 -0.831 37.3 174.0-111.1 149.4 6.1 5.9 -13.3 25 34 A T E -D 13 0A 19 -12,-2.1 -12,-3.3 -2,-0.3 79,-0.1 -0.981 34.5-150.3-145.9 156.2 8.3 6.8 -16.2 26 35 A R + 0 0 150 -2,-0.3 2,-1.0 -14,-0.2 3,-0.1 0.288 67.3 113.5-103.8 8.4 8.4 6.8 -20.0 27 36 A D > - 0 0 70 1,-0.2 3,-1.8 -14,-0.1 6,-0.1 -0.682 46.9-170.5 -85.0 101.6 12.1 6.3 -20.1 28 37 A R T 3 S+ 0 0 134 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.663 83.5 61.9 -63.7 -16.2 12.7 2.9 -21.6 29 38 A S T 3 S+ 0 0 95 -3,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.537 73.0 112.4 -88.2 -7.7 16.4 3.2 -20.7 30 39 A D X - 0 0 29 -3,-1.8 3,-1.5 1,-0.2 4,-0.2 -0.525 60.8-149.8 -71.0 124.1 15.8 3.4 -16.9 31 40 A P G > S+ 0 0 65 0, 0.0 3,-0.8 0, 0.0 20,-0.5 0.643 88.8 74.4 -71.8 -10.4 17.1 0.2 -15.4 32 41 A G G 3 S+ 0 0 4 1,-0.2 -16,-1.7 18,-0.1 20,-0.1 0.505 81.4 70.5 -78.2 -4.3 14.5 0.4 -12.7 33 42 A I G < S+ 0 0 1 -3,-1.5 2,-0.5 -18,-0.2 -28,-0.5 0.584 72.9 98.2 -90.8 -11.9 11.7 -0.7 -15.0 34 43 A Q < - 0 0 28 -3,-0.8 16,-2.4 -4,-0.2 17,-0.5 -0.659 52.9-178.5 -82.7 128.0 12.8 -4.3 -15.4 35 44 A F E -AF 3 49A 0 -32,-2.6 -32,-2.6 -2,-0.5 2,-0.4 -0.864 20.9-149.3-119.6 155.8 10.9 -6.8 -13.2 36 45 A Q E - F 0 48A 63 12,-2.5 12,-2.6 -2,-0.3 2,-0.6 -0.992 18.3-135.5-118.9 134.9 11.0 -10.5 -12.6 37 46 A I E - F 0 47A 59 -2,-0.4 10,-0.2 -36,-0.4 -2,-0.0 -0.807 19.5-160.3 -84.7 121.6 7.9 -12.3 -11.5 38 47 A S E - F 0 46A 31 8,-2.8 8,-2.5 -2,-0.6 2,-0.1 -0.927 14.6-132.9-107.4 112.5 8.7 -14.7 -8.7 39 48 A P E + F 0 45A 106 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.443 25.5 177.0 -67.0 134.7 6.2 -17.5 -8.2 40 49 A E E - 0 0 57 4,-2.8 5,-0.2 1,-0.2 36,-0.0 0.374 40.6-123.8-112.2 -3.7 5.1 -18.1 -4.6 41 50 A G E > S+ F 0 44A 42 3,-0.7 3,-1.9 1,-0.1 -1,-0.2 -0.082 86.8 73.6 74.7 174.2 2.5 -20.8 -5.2 42 51 A N T 3 S- 0 0 163 1,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.808 131.3 -61.0 50.6 34.7 -1.1 -20.6 -4.2 43 52 A G T 3 S+ 0 0 64 1,-0.2 36,-0.3 35,-0.0 2,-0.3 0.639 109.8 120.3 72.9 16.0 -1.8 -18.1 -7.0 44 53 A E E < -F 41 0A 48 -3,-1.9 -4,-2.8 34,-0.1 -3,-0.7 -0.813 36.1-179.9-115.2 154.0 0.7 -15.5 -5.6 45 54 A V E -FG 39 77A 19 32,-2.6 32,-3.0 -2,-0.3 2,-0.4 -0.949 22.9-131.0-139.4 161.1 3.8 -13.9 -6.9 46 55 A L E -F 38 0A 1 -8,-2.5 -8,-2.8 -2,-0.3 2,-0.6 -0.880 17.3-143.0-104.1 151.8 6.4 -11.4 -5.9 47 56 A L E -F 37 0A 0 28,-0.4 9,-2.8 -2,-0.4 2,-0.5 -0.949 24.6-172.3-116.2 106.2 7.3 -8.5 -8.3 48 57 A R E -FH 36 55A 51 -12,-2.6 -12,-2.5 -2,-0.6 2,-0.5 -0.872 23.9-132.5-109.8 127.5 11.1 -7.9 -8.0 49 58 A S E > -F 35 0A 0 5,-3.0 4,-2.2 -2,-0.5 5,-0.3 -0.646 17.9-150.1 -73.9 123.5 13.0 -5.1 -9.6 50 59 A T T 4 S+ 0 0 30 -16,-2.4 -1,-0.2 -2,-0.5 -15,-0.1 0.826 86.0 63.3 -71.4 -30.2 16.0 -6.7 -11.2 51 60 A E T 4 S+ 0 0 117 -20,-0.5 -1,-0.2 -17,-0.5 -19,-0.1 0.954 127.4 7.3 -58.1 -52.4 18.4 -3.8 -10.9 52 61 A T T 4 S- 0 0 61 -36,-0.1 -2,-0.2 2,-0.1 -1,-0.2 0.562 96.3-121.0-108.6 -12.9 18.4 -3.7 -7.1 53 62 A G < + 0 0 11 -4,-2.2 -3,-0.2 1,-0.3 2,-0.1 0.545 56.9 154.1 82.2 7.9 16.5 -6.9 -6.3 54 63 A Q - 0 0 18 -5,-0.3 -5,-3.0 -6,-0.1 2,-0.4 -0.438 39.7-131.3 -70.7 142.1 13.8 -5.0 -4.3 55 64 A F E -HI 48 67A 13 12,-3.3 12,-1.8 -7,-0.2 -7,-0.2 -0.739 23.5-113.6 -90.7 138.0 10.3 -6.4 -4.0 56 65 A L E - I 0 66A 0 -9,-2.8 2,-0.4 -2,-0.4 -9,-0.3 -0.498 38.7-167.1 -65.6 136.3 7.3 -4.2 -4.7 57 66 A R E - I 0 65A 35 8,-2.6 8,-2.0 -2,-0.2 2,-0.6 -0.994 21.0-159.4-133.7 131.3 5.3 -3.6 -1.5 58 67 A I E - I 0 64A 1 16,-2.2 6,-0.2 -2,-0.4 18,-0.1 -0.964 25.3-148.8-103.8 118.3 1.8 -2.2 -0.9 59 68 A N > - 0 0 25 4,-3.0 3,-2.1 -2,-0.6 49,-0.1 -0.417 25.6-107.9 -83.8 159.3 1.6 -1.0 2.7 60 69 A P T 3 S+ 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.850 118.5 59.6 -54.5 -32.5 -1.5 -1.0 4.8 61 70 A D T 3 S- 0 0 123 1,-0.1 3,-0.1 2,-0.1 47,-0.1 0.350 121.0-105.4 -81.6 7.3 -1.7 2.8 4.6 62 71 A G S < S+ 0 0 11 -3,-2.1 46,-2.6 1,-0.3 2,-0.2 0.396 79.2 130.6 88.0 -4.6 -1.9 2.7 0.8 63 72 A T B -J 107 0A 70 44,-0.2 -4,-3.0 -5,-0.0 2,-0.4 -0.539 45.7-147.4 -76.9 152.1 1.7 3.8 0.2 64 73 A V E +I 58 0A 15 42,-0.6 -42,-0.5 -6,-0.2 2,-0.3 -0.965 28.7 146.9-123.4 134.6 3.8 1.8 -2.2 65 74 A D E -I 57 0A 43 -8,-2.0 -8,-2.6 -2,-0.4 2,-0.3 -0.885 43.3 -97.5-150.2-179.8 7.6 1.2 -1.9 66 75 A G E +I 56 0A 7 -46,-2.2 2,-0.3 -2,-0.3 -10,-0.2 -0.847 42.3 169.8-107.1 149.7 10.4 -1.2 -2.6 67 76 A T E -I 55 0A 16 -12,-1.8 -12,-3.3 -2,-0.3 -47,-0.0 -0.986 42.0-148.4-152.9 157.2 11.8 -3.5 0.1 68 76AA R + 0 0 157 -2,-0.3 2,-1.6 -14,-0.2 3,-0.1 0.233 64.5 119.5-108.1 10.3 14.1 -6.4 0.8 69 77 A D > - 0 0 75 1,-0.2 3,-1.8 -14,-0.1 6,-0.1 -0.597 42.8-174.6 -75.9 91.6 12.0 -7.5 3.8 70 78 A R T 3 S+ 0 0 108 -2,-1.6 -1,-0.2 1,-0.3 5,-0.1 0.675 79.3 55.9 -62.9 -17.1 11.1 -10.9 2.4 71 79 A S T 3 S+ 0 0 109 -3,-0.1 -1,-0.3 3,-0.0 -2,-0.1 0.418 75.0 112.4 -98.2 1.0 8.7 -11.5 5.3 72 80 A D X - 0 0 30 -3,-1.8 3,-1.6 1,-0.1 4,-0.2 -0.624 62.5-145.5 -75.6 124.3 6.5 -8.4 4.9 73 81 A P G > S+ 0 0 60 0, 0.0 3,-1.0 0, 0.0 20,-0.5 0.640 89.9 76.5 -70.6 -7.9 3.1 -9.6 3.8 74 82 A G G 3 S+ 0 0 5 1,-0.2 -16,-2.2 19,-0.1 20,-0.1 0.444 81.0 69.1 -79.9 -0.2 2.6 -6.6 1.6 75 83 A I G < S+ 0 0 0 -3,-1.6 2,-0.6 -18,-0.2 -28,-0.4 0.519 74.1 100.6 -92.7 -8.0 4.9 -8.0 -1.1 76 84 A Q < + 0 0 28 -3,-1.0 16,-2.0 -4,-0.2 17,-0.5 -0.698 51.7 177.4 -83.9 121.2 2.5 -10.9 -2.1 77 85 A F E -GK 45 91A 0 -32,-3.0 -32,-2.6 -2,-0.6 2,-0.4 -0.831 23.3-148.4-116.7 156.0 0.6 -10.1 -5.3 78 86 A Q E - K 0 90A 71 12,-2.2 12,-2.3 -2,-0.3 2,-0.7 -0.988 14.1-143.2-118.2 140.0 -1.9 -11.9 -7.4 79 87 A I E - K 0 89A 50 -2,-0.4 10,-0.2 -36,-0.3 -2,-0.0 -0.891 20.6-172.6 -99.7 111.0 -2.0 -11.2 -11.2 80 88 A S E - 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0 0 3 -38,-0.1 -5,-3.1 -6,-0.1 2,-0.3 -0.495 43.8-134.8 -71.3 138.7 -5.5 -3.0 -2.4 97 108 A F E -MN 90 109A 4 12,-3.3 12,-2.0 -7,-0.2 2,-0.2 -0.722 24.5-109.8 -86.5 141.2 -4.9 -2.8 -6.2 98 109 A L E - N 0 108A 0 -9,-2.8 2,-0.4 -2,-0.3 -9,-0.3 -0.541 39.4-162.7 -65.8 134.1 -1.6 -1.3 -7.4 99 110 A R E - N 0 107A 45 8,-2.8 8,-2.2 -2,-0.2 2,-0.6 -0.986 18.1-167.9-128.0 124.5 -2.4 2.1 -9.0 100 111 A I E - N 0 106A 0 16,-2.6 6,-0.2 -2,-0.4 18,-0.1 -0.966 23.4-148.4-105.6 120.5 -0.2 4.1 -11.4 101 112 A N > - 0 0 27 4,-3.1 3,-2.3 -2,-0.6 -77,-0.1 -0.493 25.3-108.3 -88.1 160.0 -1.7 7.6 -11.6 102 113 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.1 0, 0.0 -95,-0.0 0.737 119.0 58.9 -61.6 -23.2 -1.5 9.8 -14.8 103 114 A D T 3 S- 0 0 118 2,-0.1 3,-0.1 1,-0.0 -79,-0.1 0.368 121.6-105.6 -84.6 4.3 1.0 12.0 -13.0 104 115 A G S < S+ 0 0 9 -3,-2.3 -80,-2.3 1,-0.3 2,-0.2 0.420 77.7 133.7 88.8 -4.0 3.4 9.1 -12.5 105 116 A T B -E 23 0A 72 -82,-0.2 -4,-3.1 -5,-0.0 2,-0.4 -0.536 42.2-150.6 -77.5 151.4 2.7 8.7 -8.8 106 117 A V E + N 0 100A 17 -84,-0.6 -42,-0.6 -6,-0.2 2,-0.2 -0.978 30.1 132.6-128.7 133.1 2.1 5.2 -7.5 107 118 A D E -JN 63 99A 43 -8,-2.2 -8,-2.8 -2,-0.4 2,-0.3 -0.855 48.4 -84.7-156.2-169.3 -0.0 4.0 -4.6 108 119 A G E + N 0 98A 8 -46,-2.6 2,-0.3 -2,-0.2 -10,-0.2 -0.847 37.2 178.2-112.0 150.4 -2.7 1.5 -3.6 109 123 A T E - 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