==== 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 3P6J . COMPND 2 MOLECULE: DE NOVO DESIGNED BETA-TREFOIL ARCHITECTURE WITH S . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.BLABER,J.LEE . 125 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 86 68.8 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 43.2 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 . 6 4.8 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 . 14 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 10.4 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 0 118 0, 0.0 5,-0.1 0, 0.0 124,-0.0 0.000 360.0 360.0 360.0 -10.2 -0.6 -28.1 2.2 2 38 A G + 0 0 76 123,-0.1 123,-0.0 3,-0.0 4,-0.0 0.396 360.0 127.9 -86.9 2.5 -3.1 -29.1 -0.5 3 39 A D > - 0 0 43 1,-0.1 3,-0.6 2,-0.1 4,-0.0 -0.251 57.5-141.9 -60.2 147.5 -5.6 -26.4 0.5 4 40 A T T 3 S+ 0 0 108 1,-0.2 -1,-0.1 2,-0.1 3,-0.1 0.291 94.0 55.9 -96.1 9.6 -6.8 -24.1 -2.3 5 41 A H T 3 S+ 0 0 38 1,-0.1 110,-1.7 19,-0.1 -1,-0.2 0.052 83.2 83.2-128.8 23.3 -7.0 -21.0 -0.1 6 42 A I < + 0 0 2 -3,-0.6 98,-0.5 108,-0.2 2,-0.4 0.350 60.6 103.7-114.3 7.3 -3.4 -20.8 1.2 7 43 A Q - 0 0 56 96,-0.1 16,-2.2 108,-0.1 17,-0.4 -0.762 47.2-177.1 -95.9 133.8 -1.5 -19.1 -1.7 8 44 A F E -AB 22 102A 0 94,-2.7 94,-2.6 -2,-0.4 2,-0.3 -0.903 21.3-144.0-125.2 153.1 -0.6 -15.4 -1.3 9 45 A Q E -A 21 0A 71 12,-2.7 12,-2.5 -2,-0.3 2,-0.5 -0.849 16.0-143.2-105.4 151.7 1.1 -12.7 -3.3 10 46 A I E -A 20 0A 51 90,-0.5 10,-0.2 -2,-0.3 -2,-0.0 -0.971 15.2-164.4-118.3 113.5 3.3 -10.1 -1.5 11 47 A S E -A 19 0A 30 8,-2.3 8,-2.1 -2,-0.5 2,-0.2 -0.873 14.3-135.9-102.6 119.4 2.9 -6.6 -3.0 12 48 A P E -A 18 0A 111 0, 0.0 6,-0.2 0, 0.0 3,-0.1 -0.522 20.1-178.5 -73.7 139.9 5.6 -4.0 -2.2 13 49 A E - 0 0 43 4,-3.0 5,-0.2 1,-0.3 -2,-0.0 0.176 42.3-112.2-120.8 14.5 4.3 -0.6 -1.3 14 50 A G S > S+ 0 0 45 3,-0.4 3,-2.2 1,-0.1 -1,-0.3 -0.009 96.0 71.4 72.0 173.1 7.5 1.3 -0.7 15 51 A N T 3 S- 0 0 136 1,-0.3 3,-0.1 -3,-0.1 -1,-0.1 0.725 130.0 -70.5 48.4 23.2 8.7 2.6 2.7 16 52 A G T 3 S+ 0 0 62 1,-0.3 36,-0.4 35,-0.0 2,-0.3 0.614 102.2 128.0 78.8 13.1 9.3 -1.1 3.5 17 53 A E < - 0 0 17 -3,-2.2 -4,-3.0 34,-0.1 -3,-0.4 -0.728 35.0-171.4-100.4 152.8 5.6 -2.0 3.7 18 54 A V E -AC 12 50A 20 32,-2.6 32,-2.9 -2,-0.3 2,-0.4 -0.938 19.3-131.7-136.6 159.3 3.8 -4.9 1.8 19 55 A L E -A 11 0A 3 -8,-2.1 -8,-2.3 -2,-0.3 2,-0.6 -0.903 14.8-146.2-106.1 144.4 0.3 -6.2 1.2 20 56 A L E -A 10 0A 1 28,-0.5 9,-2.8 -2,-0.4 2,-0.4 -0.947 27.9-176.5-113.0 109.2 -0.5 -9.9 1.8 21 57 A K E -AD 9 28A 46 -12,-2.5 -12,-2.7 -2,-0.6 2,-0.3 -0.896 30.0-119.0-121.4 132.6 -3.1 -10.8 -0.8 22 58 A S E > -A 8 0A 4 5,-3.2 4,-2.0 -2,-0.4 -14,-0.2 -0.496 17.7-148.7 -60.9 127.3 -5.0 -14.0 -1.5 23 59 A T T 4 S+ 0 0 45 -16,-2.2 -1,-0.2 -2,-0.3 -15,-0.1 0.763 94.4 52.1 -67.9 -25.2 -4.2 -15.2 -5.0 24 60 A E T 4 S+ 0 0 92 -17,-0.4 -1,-0.2 1,-0.1 -19,-0.1 0.951 128.7 9.6 -74.8 -52.6 -7.7 -16.7 -5.4 25 61 A T T 4 S- 0 0 30 2,-0.1 -2,-0.2 90,-0.1 3,-0.1 0.474 90.1-120.1-114.7 -7.9 -9.9 -13.7 -4.4 26 62 A G < + 0 0 14 -4,-2.0 2,-0.3 1,-0.3 -3,-0.1 0.574 59.8 152.6 72.2 9.4 -7.6 -10.7 -4.2 27 63 A Q - 0 0 28 88,-0.1 -5,-3.2 -5,-0.1 2,-0.3 -0.549 38.2-136.3 -75.4 135.9 -8.6 -10.3 -0.6 28 64 A Y E -DE 21 40A 30 12,-3.3 12,-2.0 -2,-0.3 -7,-0.2 -0.729 18.6-111.8 -92.8 139.8 -5.9 -8.6 1.6 29 65 A L E - E 0 39A 0 -9,-2.8 2,-0.4 -2,-0.3 -9,-0.3 -0.472 39.3-171.6 -66.6 138.2 -5.0 -9.8 5.1 30 66 A R E - E 0 38A 43 8,-2.4 8,-1.9 -2,-0.2 2,-0.6 -0.997 20.6-156.8-135.4 134.7 -6.1 -7.3 7.8 31 67 A I E - E 0 37A 0 16,-1.8 6,-0.2 -2,-0.4 36,-0.1 -0.969 23.4-148.7-109.1 118.6 -5.4 -7.1 11.5 32 68 A N > - 0 0 28 4,-2.9 3,-2.4 -2,-0.6 49,-0.1 -0.425 26.8-106.4 -82.1 159.4 -8.1 -5.1 13.2 33 69 A P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.808 119.0 59.9 -55.3 -30.6 -7.5 -3.0 16.3 34 70 A D T 3 S- 0 0 119 2,-0.1 3,-0.1 1,-0.1 47,-0.1 0.411 121.3-105.0 -79.8 3.0 -9.4 -5.5 18.4 35 71 A G S < S+ 0 0 11 -3,-2.4 46,-2.1 1,-0.3 2,-0.1 0.365 78.5 132.5 91.6 -6.6 -6.9 -8.3 17.5 36 72 A T B -F 80 0A 69 44,-0.2 -4,-2.9 -5,-0.1 2,-0.4 -0.481 44.4-147.7 -74.8 153.3 -9.2 -10.1 15.1 37 73 A V E +E 31 0A 15 42,-0.6 84,-0.6 -6,-0.2 2,-0.2 -0.978 30.4 140.7-125.4 132.7 -7.8 -11.0 11.6 38 74 A D E -EG 30 120A 46 -8,-1.9 -8,-2.4 -2,-0.4 2,-0.3 -0.858 43.2 -94.1-153.9-173.5 -9.8 -11.1 8.4 39 75 A G E +E 29 0A 11 80,-1.9 2,-0.3 -2,-0.2 -10,-0.2 -0.886 33.2 176.3-117.9 147.7 -9.7 -10.4 4.7 40 76 A T E -E 28 0A 21 -12,-2.0 -12,-3.3 -2,-0.3 79,-0.0 -0.996 33.6-146.8-146.4 149.1 -10.8 -7.3 2.8 41 76AA R + 0 0 165 -2,-0.3 2,-1.2 -14,-0.2 3,-0.1 0.462 68.1 115.4 -87.5 -4.9 -10.8 -6.0 -0.8 42 77 A D > - 0 0 74 1,-0.2 3,-1.7 -14,-0.1 6,-0.1 -0.542 44.5-173.9 -74.8 98.5 -10.4 -2.4 0.5 43 78 A R T 3 S+ 0 0 117 -2,-1.2 -1,-0.2 1,-0.3 5,-0.1 0.707 81.7 58.3 -62.7 -22.7 -7.0 -1.3 -0.7 44 79 A S T 3 S+ 0 0 95 -3,-0.1 2,-0.4 3,-0.0 -1,-0.3 0.450 74.4 116.8 -90.4 -1.9 -7.3 1.9 1.3 45 80 A D X - 0 0 24 -3,-1.7 3,-1.4 1,-0.2 4,-0.1 -0.546 59.6-147.9 -70.6 125.5 -7.7 0.2 4.6 46 81 A T G > S+ 0 0 62 -2,-0.4 3,-1.0 1,-0.3 20,-0.4 0.698 90.7 70.1 -66.4 -17.5 -4.7 1.2 6.8 47 82 A H G 3 S+ 0 0 39 1,-0.2 -16,-1.8 19,-0.1 -1,-0.3 0.381 84.8 67.1 -87.5 5.7 -4.9 -2.2 8.6 48 83 A I G < S+ 0 0 0 -3,-1.4 2,-0.5 -18,-0.2 -28,-0.5 0.412 73.6 106.8-101.0 -2.5 -3.7 -4.2 5.6 49 84 A Q < - 0 0 35 -3,-1.0 16,-2.0 -4,-0.1 17,-0.5 -0.688 50.8-175.5 -81.8 124.3 -0.2 -2.7 5.6 50 85 A F E -CH 18 64A 0 -32,-2.9 -32,-2.6 -2,-0.5 2,-0.4 -0.841 21.7-151.1-119.5 154.8 2.5 -5.2 6.8 51 86 A Q E - H 0 63A 64 12,-2.4 12,-2.7 -2,-0.3 2,-0.7 -0.986 16.2-141.0-117.9 134.9 6.1 -5.2 7.6 52 87 A I E - H 0 62A 57 -36,-0.4 10,-0.2 -2,-0.4 -2,-0.0 -0.878 20.9-164.4 -93.8 118.5 8.1 -8.4 7.2 53 88 A S E - H 0 61A 31 8,-2.6 8,-2.6 -2,-0.7 2,-0.2 -0.915 12.8-136.8-112.2 110.6 10.6 -8.4 10.2 54 89 A P E - H 0 60A 102 0, 0.0 6,-0.3 0, 0.0 3,-0.1 -0.461 18.9-176.5 -69.4 137.0 13.5 -10.9 9.9 55 90 A E E - 0 0 71 4,-3.3 5,-0.2 1,-0.3 2,-0.1 0.529 50.5 -90.7-106.3 -12.3 14.2 -12.8 13.1 56 91 A G E > S+ H 0 59A 45 3,-0.8 3,-2.3 0, 0.0 -1,-0.3 -0.229 103.3 47.8 109.5 152.6 17.2 -14.8 12.0 57 92 A N T 3 S- 0 0 167 1,-0.3 3,-0.1 -2,-0.1 0, 0.0 0.755 131.7 -61.0 48.7 30.4 17.7 -18.2 10.4 58 93 A G T 3 S+ 0 0 60 1,-0.3 36,-0.4 35,-0.0 2,-0.3 0.434 101.5 131.0 85.6 0.4 15.0 -17.4 7.9 59 94 A E E < -H 56 0A 35 -3,-2.3 -4,-3.3 34,-0.1 -3,-0.8 -0.662 35.4-170.8 -83.5 142.9 12.2 -16.9 10.4 60 95 A V E -HI 54 92A 18 32,-2.5 32,-2.8 -2,-0.3 2,-0.4 -0.939 19.7-137.1-130.7 155.9 10.1 -13.7 10.0 61 96 A L E -H 53 0A 0 -8,-2.6 -8,-2.6 -2,-0.3 2,-0.7 -0.856 14.3-143.9-101.7 148.5 7.4 -11.8 11.8 62 97 A L E -H 52 0A 0 28,-0.5 9,-2.5 -2,-0.4 2,-0.5 -0.917 25.0-172.3-114.3 102.3 4.4 -10.4 9.9 63 98 A K E -HJ 51 70A 61 -12,-2.7 -12,-2.4 -2,-0.7 2,-0.7 -0.846 24.2-138.3-106.9 123.6 3.6 -7.1 11.6 64 99 A S E >> -HJ 50 69A 0 5,-3.4 4,-1.3 -2,-0.5 5,-1.0 -0.708 20.6-153.6 -76.3 114.8 0.5 -5.0 10.9 65 100 A T T 45S+ 0 0 46 -16,-2.0 -1,-0.2 -2,-0.7 -15,-0.1 0.834 81.6 62.7 -61.3 -40.4 2.0 -1.5 10.9 66 101 A E T 45S+ 0 0 108 -17,-0.5 -1,-0.2 -20,-0.4 -19,-0.1 0.899 123.9 14.8 -61.6 -40.3 -1.0 0.5 11.8 67 102 A T T 45S- 0 0 28 -3,-0.4 -1,-0.2 2,-0.1 -2,-0.2 0.328 100.0-119.5-119.6 6.6 -1.5 -1.1 15.2 68 103 A G T <5 + 0 0 21 -4,-1.3 2,-0.4 1,-0.2 -3,-0.2 0.781 60.2 149.1 64.7 30.4 1.8 -2.8 15.8 69 107 A Q E < -J 64 0A 7 -5,-1.0 -5,-3.4 -38,-0.1 2,-0.3 -0.814 39.7-139.2-102.3 137.1 0.3 -6.3 16.0 70 108 A Y E -JK 63 82A 19 12,-3.3 12,-1.8 -2,-0.4 -7,-0.2 -0.714 25.4-111.4 -88.8 139.5 2.0 -9.5 14.9 71 109 A L E - K 0 81A 0 -9,-2.5 2,-0.4 -2,-0.3 -9,-0.3 -0.509 38.4-169.5 -67.7 136.0 0.1 -12.2 13.1 72 110 A R E - K 0 80A 43 8,-2.5 8,-1.9 -2,-0.2 2,-0.6 -0.995 17.7-160.1-131.5 131.1 -0.3 -15.3 15.2 73 111 A I E - K 0 79A 0 16,-1.8 6,-0.2 -2,-0.4 38,-0.1 -0.964 20.6-150.1-108.3 119.2 -1.6 -18.8 14.3 74 112 A N > - 0 0 29 4,-2.9 3,-2.3 -2,-0.6 49,-0.1 -0.463 27.1-107.9 -82.9 157.4 -2.7 -20.7 17.4 75 113 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.806 118.4 60.5 -54.5 -30.8 -2.5 -24.5 17.7 76 114 A D T 3 S- 0 0 122 2,-0.1 3,-0.1 1,-0.1 47,-0.1 0.414 121.3-105.5 -79.7 3.4 -6.3 -24.8 17.4 77 115 A G S < S+ 0 0 10 -3,-2.3 46,-2.1 1,-0.3 2,-0.1 0.362 77.9 132.8 90.5 -5.4 -6.2 -23.1 14.0 78 116 A T B -L 122 0A 69 44,-0.2 -4,-2.9 -5,-0.1 2,-0.4 -0.500 43.4-149.3 -75.2 151.0 -7.5 -19.7 15.1 79 117 A V E + K 0 73A 16 42,-0.5 -42,-0.6 -6,-0.2 2,-0.3 -0.980 27.7 146.4-124.3 133.1 -5.6 -16.7 13.9 80 118 A D E -FK 36 72A 44 -8,-1.9 -8,-2.5 -2,-0.4 2,-0.3 -0.868 41.7 -97.6-149.7-177.5 -5.3 -13.4 15.7 81 119 A G E + K 0 71A 9 -46,-2.1 2,-0.3 -2,-0.3 -10,-0.2 -0.857 34.8 175.9-109.7 148.4 -3.0 -10.4 16.4 82 123 A T E - K 0 70A 19 -12,-1.8 -12,-3.3 -2,-0.3 -47,-0.0 -0.995 32.8-149.8-146.8 152.2 -0.7 -9.9 19.4 83 123AA R + 0 0 154 -2,-0.3 2,-1.2 -14,-0.2 -1,-0.1 0.432 67.4 112.6 -96.6 -0.3 1.9 -7.5 20.6 84 124 A D > - 0 0 76 1,-0.2 3,-1.6 -14,-0.1 6,-0.1 -0.595 45.8-173.4 -78.4 98.5 3.8 -10.1 22.4 85 125 A R T 3 S+ 0 0 112 -2,-1.2 -1,-0.2 1,-0.3 5,-0.1 0.642 80.6 60.3 -68.7 -14.6 7.0 -10.4 20.5 86 126 A S T 3 S+ 0 0 95 -3,-0.1 -1,-0.3 3,-0.0 2,-0.3 0.445 73.9 116.6 -93.6 -2.4 8.2 -13.4 22.6 87 127 A D X - 0 0 25 -3,-1.6 3,-1.1 1,-0.2 4,-0.1 -0.503 60.6-147.2 -65.7 129.5 5.2 -15.6 21.6 88 128 A T G > S+ 0 0 69 -2,-0.3 3,-0.7 1,-0.2 20,-0.5 0.635 90.4 70.2 -75.1 -9.9 6.5 -18.6 19.6 89 129 A H G 3 S+ 0 0 39 1,-0.2 -16,-1.8 19,-0.1 -1,-0.2 0.284 83.6 68.8 -94.1 12.0 3.4 -18.6 17.5 90 130 A I G < S+ 0 0 0 -3,-1.1 -28,-0.5 -18,-0.2 2,-0.4 0.394 73.2 106.0-106.0 -0.7 4.2 -15.5 15.5 91 131 A Q < - 0 0 34 -3,-0.7 16,-2.4 -30,-0.1 17,-0.4 -0.678 49.8-174.1 -85.5 132.6 7.2 -16.9 13.6 92 132 A F E -IM 60 106A 0 -32,-2.8 -32,-2.5 -2,-0.4 2,-0.5 -0.897 24.4-146.6-125.0 153.9 6.6 -17.6 9.9 93 133 A Q E - 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