==== 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 16-AUG-10 3OGF . COMPND 2 MOLECULE: DE NOVO DESIGNED DIMERIC TREFOIL-FOLD SUB-DOMAIN . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR J.LEE,M.BLABER . 243 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11353.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 73.7 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 . 106 43.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 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-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 . 34 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 . 10 8 2 6 4 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 1 0 0 0 0 0 0 0 1 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 0 108 0, 0.0 2,-0.3 0, 0.0 34,-0.2 0.000 360.0 360.0 360.0 112.3 -38.0 -8.0 11.3 2 12 A V B -A 34 0A 15 32,-2.3 32,-2.1 119,-0.0 2,-0.4 -0.845 360.0-136.1-123.7 154.5 -34.3 -7.9 10.3 3 13 A L E -L 119 0B 12 116,-2.6 116,-2.0 -2,-0.3 2,-0.7 -0.860 12.8-146.7-105.7 142.5 -31.7 -10.2 8.8 4 14 A L E +L 118 0B 5 28,-0.5 9,-2.2 -2,-0.4 2,-0.3 -0.869 25.2 179.5-112.7 99.2 -28.2 -10.5 10.2 5 15 A K E -LM 117 12B 57 112,-1.9 112,-2.7 -2,-0.7 2,-1.1 -0.780 30.8-137.4-105.8 143.0 -25.7 -11.2 7.4 6 16 A S E >> - M 0 11B 0 5,-3.4 4,-2.5 -2,-0.3 5,-0.9 -0.773 17.0-158.6 -94.7 88.8 -22.0 -11.6 7.5 7 17 A T T 45S+ 0 0 52 -2,-1.1 -1,-0.2 108,-0.3 109,-0.1 0.789 83.6 64.6 -33.5 -46.0 -21.0 -9.5 4.5 8 18 A E T 45S+ 0 0 99 104,-0.5 -1,-0.2 107,-0.5 105,-0.1 0.947 117.9 17.2 -44.4 -78.5 -17.7 -11.5 4.3 9 19 A T T 45S- 0 0 29 -3,-0.2 -1,-0.2 130,-0.2 -2,-0.2 0.658 101.9-120.6 -75.6 -17.0 -18.8 -15.0 3.5 10 20 A G T <5 + 0 0 27 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.774 66.1 142.4 78.4 27.8 -22.3 -13.9 2.4 11 21 A Q E < -M 6 0B 6 -5,-0.9 -5,-3.4 128,-0.1 2,-0.3 -0.777 43.3-141.6-104.8 146.1 -23.9 -16.0 5.0 12 22 A Y E -MN 5 24B 29 12,-3.9 12,-2.2 -2,-0.3 2,-0.2 -0.760 24.7-110.4-101.9 152.2 -26.9 -15.2 7.1 13 23 A L E - N 0 23B 3 -9,-2.2 2,-0.4 -2,-0.3 -9,-0.3 -0.585 37.6-170.1 -81.3 143.8 -27.3 -16.1 10.8 14 24 A R E - N 0 22B 47 8,-2.0 8,-1.8 -2,-0.2 2,-0.7 -0.995 21.5-157.2-142.5 132.9 -29.9 -18.8 11.6 15 25 A I E - N 0 21B 0 16,-1.5 36,-0.3 -2,-0.4 6,-0.2 -0.923 24.3-149.2-108.4 108.2 -31.4 -20.2 14.8 16 26 A N > - 0 0 25 4,-2.8 3,-2.3 -2,-0.7 49,-0.1 -0.332 25.5-108.8 -75.0 156.4 -32.7 -23.8 14.2 17 27 A P T 3 S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.779 118.0 59.1 -54.9 -31.5 -35.7 -25.3 16.0 18 28 A D T 3 S- 0 0 120 2,-0.1 3,-0.1 1,-0.1 -2,-0.0 0.420 122.8-104.5 -82.3 2.1 -33.5 -27.6 18.1 19 29 A G S < S+ 0 0 9 -3,-2.3 46,-1.7 1,-0.3 2,-0.2 0.389 78.3 133.4 93.7 -2.9 -31.7 -24.5 19.4 20 30 A T B -B 64 0A 66 44,-0.2 -4,-2.8 -5,-0.1 2,-0.4 -0.522 43.5-146.5 -80.3 150.1 -28.5 -24.9 17.3 21 31 A V E +N 15 0B 16 42,-0.6 124,-0.4 -6,-0.2 2,-0.3 -0.969 29.0 143.2-125.6 129.6 -27.1 -21.9 15.6 22 32 A D E -N 14 0B 44 -8,-1.8 -8,-2.0 -2,-0.4 2,-0.4 -0.871 42.7-100.7-148.2-179.8 -25.3 -21.8 12.2 23 33 A G E +N 13 0B 9 120,-2.6 2,-0.3 -2,-0.3 -10,-0.2 -0.937 34.2 178.7-116.0 134.9 -24.8 -19.7 9.1 24 34 A T E -N 12 0B 23 -12,-2.2 -12,-3.9 -2,-0.4 119,-0.1 -0.901 33.7-145.8-130.5 158.3 -26.5 -20.3 5.7 25 35 A R S S+ 0 0 158 -2,-0.3 2,-1.0 -14,-0.2 3,-0.1 0.193 70.3 112.3-103.5 12.7 -26.6 -18.7 2.3 26 36 A D > - 0 0 75 1,-0.2 3,-0.9 -14,-0.1 6,-0.1 -0.756 42.7-179.0 -89.2 99.0 -30.2 -19.7 1.9 27 37 A R T 3 S+ 0 0 161 -2,-1.0 -1,-0.2 1,-0.3 5,-0.1 0.613 74.6 70.6 -75.8 -11.2 -32.1 -16.4 1.9 28 38 A S T 3 S+ 0 0 100 -3,-0.1 -1,-0.3 2,-0.0 -2,-0.0 0.036 73.9 112.0 -93.9 27.8 -35.4 -18.2 1.6 29 39 A D X - 0 0 19 -3,-0.9 3,-1.5 1,-0.1 -5,-0.1 -0.905 56.6-156.2-107.7 120.3 -35.2 -19.6 5.1 30 40 A P G > S+ 0 0 54 0, 0.0 3,-1.1 0, 0.0 20,-0.4 0.655 89.4 71.0 -64.1 -18.4 -37.7 -18.3 7.7 31 41 A H G 3 S+ 0 0 41 1,-0.3 -16,-1.5 18,-0.1 18,-0.0 0.605 85.4 65.1 -79.1 -11.8 -35.3 -19.2 10.5 32 42 A I G < S+ 0 0 1 -3,-1.5 2,-0.5 -18,-0.2 -28,-0.5 0.284 78.5 113.1 -89.6 10.2 -32.9 -16.4 9.6 33 43 A Q < + 0 0 65 -3,-1.1 16,-1.8 -30,-0.1 17,-0.4 -0.731 46.3 177.6 -88.4 125.9 -35.6 -13.9 10.6 34 44 A F E -AC 2 48A 1 -32,-2.1 -32,-2.3 -2,-0.5 2,-0.4 -0.802 23.4-154.3-125.3 164.0 -34.8 -11.8 13.6 35 45 A Q E - C 0 47A 115 12,-1.6 12,-1.6 -2,-0.3 2,-0.7 -0.971 15.5-141.4-139.5 128.0 -36.2 -9.0 15.8 36 46 A I E - C 0 46A 47 -2,-0.4 10,-0.2 10,-0.2 -2,-0.0 -0.775 18.7-164.7 -90.2 113.1 -34.1 -6.6 17.8 37 47 A S E - C 0 45A 34 8,-2.2 8,-1.8 -2,-0.7 -2,-0.0 -0.883 15.0-129.9-104.6 123.9 -35.7 -5.9 21.2 38 48 A P E - C 0 44A 101 0, 0.0 6,-0.2 0, 0.0 5,-0.1 0.142 10.4-159.8 -56.3 177.5 -34.5 -2.9 23.3 39 49 A E - 0 0 50 4,-0.6 5,-0.1 5,-0.1 4,-0.1 0.314 37.4-117.4-143.7 -2.3 -33.6 -3.1 26.9 40 50 A G S S+ 0 0 82 3,-0.3 4,-0.1 1,-0.1 0, 0.0 -0.011 107.1 75.7 83.0 -31.6 -33.8 0.6 28.1 41 51 A N S S- 0 0 101 2,-0.1 2,-0.9 -2,-0.0 3,-0.1 -0.099 120.1 -97.1-101.6 34.0 -30.1 0.5 28.9 42 52 A G S S+ 0 0 70 1,-0.2 36,-0.2 35,-0.0 -2,-0.1 -0.120 94.6 110.7 82.4 -39.8 -29.0 0.7 25.3 43 53 A E - 0 0 42 -2,-0.9 -4,-0.6 -4,-0.1 -3,-0.3 -0.032 51.6-156.5 -61.2 169.3 -28.6 -3.1 25.0 44 54 A V E -CD 38 76A 18 32,-2.4 32,-2.0 -6,-0.2 2,-0.4 -0.861 12.3-122.6-140.5 174.4 -30.8 -5.3 22.9 45 55 A L E -CD 37 75A 0 -8,-1.8 -8,-2.2 -2,-0.3 2,-0.7 -0.977 14.6-144.0-124.0 139.6 -32.1 -8.9 22.6 46 56 A L E +C 36 0A 4 28,-0.5 9,-2.8 -2,-0.4 2,-0.4 -0.885 30.0 170.2-107.4 108.0 -31.7 -11.0 19.5 47 57 A K E -CE 35 54A 72 -12,-1.6 -12,-1.6 -2,-0.7 2,-0.3 -0.946 33.4-121.3-126.7 136.4 -34.8 -13.3 19.0 48 58 A S E > -C 34 0A 0 5,-2.0 4,-0.6 -2,-0.4 -14,-0.2 -0.575 12.3-146.1 -76.4 129.8 -35.9 -15.5 16.2 49 59 A T T 4 S+ 0 0 62 -16,-1.8 -1,-0.1 -2,-0.3 -15,-0.1 0.893 95.7 37.7 -60.8 -40.9 -39.4 -14.6 14.8 50 60 A E T 4 S+ 0 0 107 -17,-0.4 -19,-0.1 -20,-0.4 -16,-0.0 0.901 125.3 27.3 -72.3 -98.6 -40.0 -18.3 14.1 51 61 A T T 4 S- 0 0 24 -36,-0.3 -2,-0.1 1,-0.2 -1,-0.1 0.794 93.5-141.8 -33.9 -46.2 -38.6 -20.6 16.9 52 62 A G < + 0 0 19 -4,-0.6 2,-0.2 1,-0.3 -1,-0.2 0.588 51.2 135.0 90.1 12.4 -39.0 -17.7 19.3 53 63 A Q - 0 0 7 -38,-0.1 -5,-2.0 12,-0.0 -1,-0.3 -0.630 53.4-118.3 -95.4 153.4 -35.8 -18.3 21.2 54 64 A Y E -EF 47 66A 26 12,-1.9 12,-1.8 -2,-0.2 2,-0.4 -0.636 26.5-115.4 -91.4 148.2 -33.3 -15.8 22.3 55 65 A L E + F 0 65A 3 -9,-2.8 -9,-0.4 -2,-0.3 2,-0.3 -0.687 38.6 174.3 -88.6 128.9 -29.7 -15.8 21.1 56 66 A R E - F 0 64A 53 8,-2.5 8,-1.5 -2,-0.4 2,-0.6 -0.950 28.1-139.8-133.2 152.1 -26.9 -16.4 23.7 57 67 A I E - F 0 63A 0 16,-0.8 6,-0.2 -2,-0.3 76,-0.2 -0.938 27.0-134.4-112.5 109.8 -23.2 -16.9 23.8 58 68 A N > - 0 0 29 4,-2.6 3,-1.9 -2,-0.6 89,-0.1 -0.169 22.0-113.7 -56.2 152.9 -22.1 -19.5 26.3 59 69 A P T 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.866 117.3 60.0 -56.8 -38.0 -19.1 -18.6 28.6 60 70 A D T 3 S- 0 0 117 1,-0.1 3,-0.1 2,-0.1 -2,-0.1 0.327 125.1-103.1 -76.6 8.9 -17.0 -21.3 26.9 61 71 A G S < S+ 0 0 9 -3,-1.9 86,-2.5 1,-0.3 2,-0.2 0.435 80.5 131.4 87.7 -0.5 -17.5 -19.5 23.6 62 72 A T B -G 146 0A 60 84,-0.2 -4,-2.6 -5,-0.1 2,-0.4 -0.570 45.7-142.4 -83.7 151.3 -20.2 -21.8 22.2 63 73 A V E + F 0 57A 17 82,-0.5 -42,-0.6 -6,-0.2 2,-0.2 -0.955 35.1 127.0-125.2 131.5 -23.4 -20.3 20.7 64 74 A D E -BF 20 56A 40 -8,-1.5 -8,-2.5 -2,-0.4 2,-0.4 -0.863 44.2-100.5-156.5-169.6 -27.0 -21.5 20.9 65 75 A G E - F 0 55A 10 -46,-1.7 2,-0.4 -2,-0.2 -10,-0.2 -0.974 22.0-176.1-133.0 142.9 -30.5 -20.2 21.8 66 76 A T E - F 0 54A 37 -12,-1.8 -12,-1.9 -2,-0.4 -47,-0.0 -0.996 29.1-137.5-134.6 142.0 -32.8 -20.6 24.7 67 76AA R + 0 0 145 -2,-0.4 2,-1.0 -14,-0.3 -12,-0.1 0.386 66.4 125.7 -77.2 5.8 -36.4 -19.3 25.1 68 77 A D - 0 0 78 1,-0.2 -2,-0.1 -14,-0.1 -15,-0.0 -0.551 48.5-162.7 -69.5 102.5 -35.4 -18.3 28.7 69 78 A R S S+ 0 0 128 -2,-1.0 2,-0.7 1,-0.2 -1,-0.2 0.680 78.1 67.7 -60.1 -17.1 -36.4 -14.6 28.8 70 79 A S + 0 0 88 3,-0.0 -1,-0.2 -3,-0.0 -2,-0.1 -0.841 66.9 99.2-113.9 97.1 -34.1 -14.3 31.8 71 80 A D > - 0 0 37 -2,-0.7 3,-2.6 -5,-0.0 4,-0.2 -0.547 59.3-141.7-176.7 107.5 -30.4 -14.8 31.1 72 81 A P G > S+ 0 0 68 0, 0.0 3,-0.9 0, 0.0 60,-0.3 0.480 93.4 80.7 -54.0 -5.0 -27.8 -12.0 30.7 73 82 A H G 3 S+ 0 0 35 1,-0.2 -16,-0.8 59,-0.1 59,-0.1 0.734 85.4 57.8 -75.0 -22.8 -26.2 -14.0 28.0 74 83 A I G < S+ 0 0 0 -3,-2.6 -28,-0.5 -18,-0.2 2,-0.5 0.409 81.3 113.2 -85.4 1.7 -28.8 -12.8 25.5 75 84 A Q E < +D 45 0A 30 -3,-0.9 56,-0.6 -4,-0.2 57,-0.6 -0.645 48.4 179.2 -74.8 123.7 -27.7 -9.3 26.3 76 85 A F E -DH 44 130A 1 -32,-2.0 -32,-2.4 -2,-0.5 2,-0.5 -0.972 23.9-151.6-132.9 142.9 -26.1 -7.8 23.2 77 86 A Q E - 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