==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 28-MAY-08 3DA7 . COMPND 2 MOLECULE: BARNASE CIRCULAR PERMUTANT; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR G.MITROUSIS,J.BUTLER,S.N.LOH,G.CINGOLANI . 774 11 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36990.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 505 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 65 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 85 11.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 4 0.5 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 . 61 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 189 24.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 3.1 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 5 1 5 2 0 3 3 3 2 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 4 0 0 5 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 PARALLEL BRIDGES PER LADDER . 0 3 2 8 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 . 4 2 0 4 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 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 4 A R 0 0 99 0, 0.0 2,-0.3 0, 0.0 22,-0.0 0.000 360.0 360.0 360.0 130.0 4.4 4.4 18.1 2 5 A T - 0 0 74 107,-0.1 22,-1.6 106,-0.0 2,-0.3 -0.716 360.0-147.5-104.6 162.3 5.6 3.6 14.6 3 6 A W E -AB 23 99A 10 96,-0.5 96,-2.4 -2,-0.3 2,-0.3 -0.902 11.3-171.3-128.1 159.0 4.2 0.9 12.3 4 7 A R E -AB 22 98A 112 18,-1.9 18,-2.2 -2,-0.3 2,-0.3 -0.929 11.3-147.2-140.3 164.4 5.5 -1.4 9.6 5 8 A E E -AB 21 97A 7 92,-1.8 91,-3.0 -2,-0.3 92,-0.8 -0.964 10.5-174.4-134.1 150.0 3.8 -3.7 7.2 6 9 A A E -AB 20 95A 0 14,-2.2 14,-2.9 -2,-0.3 89,-0.3 -0.993 31.0-109.3-138.5 150.0 4.4 -7.0 5.5 7 10 A D E -A 19 0A 1 87,-2.9 2,-0.3 -2,-0.3 12,-0.3 -0.445 31.1-152.6 -71.0 145.4 2.5 -8.9 2.8 8 11 A I + 0 0 1 10,-1.8 10,-0.4 1,-0.2 8,-0.1 -0.914 68.1 12.8-119.2 149.8 0.7 -12.1 3.9 9 12 A N S S+ 0 0 76 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.780 80.6 153.8 61.5 29.7 -0.2 -15.2 1.8 10 13 A Y + 0 0 21 -3,-0.2 -1,-0.2 1,-0.2 3,-0.1 -0.805 7.1 148.7 -92.9 128.8 2.1 -14.2 -1.1 11 14 A T - 0 0 117 -2,-0.5 80,-0.3 1,-0.4 2,-0.3 0.682 62.3 -33.3-118.8 -61.0 3.4 -17.0 -3.3 12 15 A S S S+ 0 0 80 2,-0.2 -1,-0.4 78,-0.1 2,-0.2 -0.963 95.4 33.4-156.9 170.4 3.8 -15.7 -6.9 13 16 A G B S+e 84 0B 30 70,-0.5 72,-0.5 -2,-0.3 73,-0.2 -0.509 102.2 1.2 85.5-147.5 2.4 -13.4 -9.5 14 17 A F S S- 0 0 116 -2,-0.2 -2,-0.2 1,-0.1 67,-0.1 -0.417 86.5 -95.9 -72.0 153.6 0.9 -10.1 -8.7 15 18 A R - 0 0 12 65,-0.2 2,-0.1 333,-0.2 -1,-0.1 -0.249 40.3-135.7 -67.1 159.7 0.7 -8.9 -5.1 16 19 A N - 0 0 33 2,-0.2 -1,-0.1 -8,-0.1 -6,-0.1 -0.374 20.5-104.2-111.2-171.2 -2.5 -9.5 -3.0 17 20 A S S S+ 0 0 24 15,-0.2 17,-2.1 -2,-0.1 18,-0.4 0.438 81.6 105.2 -98.9 -0.0 -4.6 -7.6 -0.6 18 21 A D + 0 0 29 -10,-0.4 -10,-1.8 14,-0.2 2,-0.3 -0.653 41.2 165.4 -89.0 134.3 -3.4 -9.2 2.7 19 22 A R E -AC 7 31A 0 12,-2.8 12,-2.3 -2,-0.3 2,-0.4 -0.996 29.9-143.1-144.9 149.5 -1.1 -7.5 5.1 20 23 A I E -AC 6 30A 0 -14,-2.9 -14,-2.2 -2,-0.3 2,-0.5 -0.928 19.9-159.1-107.1 138.5 0.1 -7.8 8.6 21 24 A L E -AC 5 29A 0 8,-3.5 8,-3.4 -2,-0.4 2,-0.4 -0.981 11.8-179.1-121.3 127.1 0.7 -4.5 10.5 22 25 A Y E -AC 4 28A 16 -18,-2.2 -18,-1.9 -2,-0.5 6,-0.2 -0.979 11.4-146.9-133.5 140.8 3.0 -4.4 13.5 23 26 A S E > -A 3 0A 3 4,-2.5 3,-1.6 -2,-0.4 -20,-0.2 -0.452 32.3-104.7-102.2 173.4 4.0 -1.5 15.8 24 27 A S T 3 S+ 0 0 64 -22,-1.6 -21,-0.1 1,-0.3 -1,-0.1 0.608 125.5 47.7 -71.6 -15.3 7.0 -0.6 17.8 25 28 A D T 3 S- 0 0 70 -23,-0.3 -1,-0.3 2,-0.1 0, 0.0 0.049 125.6-105.1-111.0 20.9 5.3 -1.7 21.0 26 29 A W < + 0 0 61 -3,-1.6 2,-0.3 1,-0.2 -2,-0.1 0.766 64.2 154.7 61.7 37.1 4.3 -4.9 19.2 27 30 A L - 0 0 55 80,-0.1 -4,-2.5 13,-0.0 2,-0.4 -0.676 28.0-159.1 -74.9 144.5 0.6 -4.3 18.5 28 31 A I E +C 22 0A 14 -2,-0.3 13,-2.9 13,-0.2 2,-0.3 -0.988 17.0 169.7-139.6 128.9 -0.2 -6.5 15.5 29 32 A Y E -CD 21 40A 42 -8,-3.4 -8,-3.5 -2,-0.4 2,-0.3 -0.833 15.7-148.6-129.5 167.7 -3.1 -6.1 13.1 30 33 A K E -CD 20 39A 60 9,-2.3 9,-2.4 -2,-0.3 2,-0.4 -0.976 4.8-166.1-137.2 150.9 -4.1 -7.6 9.8 31 34 A T E +C 19 0A 1 -12,-2.3 -12,-2.8 -2,-0.3 7,-0.1 -0.993 12.0 175.9-133.3 141.4 -6.0 -6.5 6.8 32 35 A T S S+ 0 0 70 -2,-0.4 -15,-0.2 5,-0.3 -14,-0.2 0.219 79.9 61.7-123.7 7.3 -7.4 -8.7 4.1 33 36 A D S > S- 0 0 51 4,-0.5 3,-1.1 -16,-0.1 -15,-0.1 -0.195 121.8 -90.7-126.9 38.0 -9.1 -5.9 2.1 34 37 A H T 3 S- 0 0 0 -17,-2.1 307,-0.2 1,-0.2 302,-0.2 0.934 87.2 -45.6 53.9 57.7 -6.1 -3.8 1.3 35 38 A Y T 3 S+ 0 0 0 -18,-0.4 -1,-0.2 2,-0.3 305,-0.2 0.460 108.5 116.1 71.9 4.7 -6.1 -1.5 4.3 36 39 A Q S < S+ 0 0 79 -3,-1.1 2,-0.3 1,-0.2 -2,-0.1 0.969 87.7 8.3 -64.4 -52.2 -9.9 -0.8 4.2 37 40 A T - 0 0 80 2,-0.0 -4,-0.5 68,-0.0 2,-0.4 -0.945 69.6-154.1-130.3 153.1 -10.3 -2.5 7.6 38 41 A F - 0 0 26 -2,-0.3 2,-0.4 -7,-0.1 -7,-0.2 -0.949 2.8-164.5-125.4 145.1 -8.0 -3.9 10.2 39 42 A T E -D 30 0A 66 -9,-2.4 -9,-2.3 -2,-0.4 2,-0.2 -0.990 27.7-115.0-128.2 138.7 -8.4 -6.5 12.8 40 43 A K E -D 29 0A 83 -2,-0.4 2,-0.8 -11,-0.2 -11,-0.3 -0.519 27.7-121.5 -70.8 131.7 -6.2 -7.1 15.8 41 44 A I + 0 0 31 -13,-2.9 2,-0.5 -2,-0.2 -13,-0.2 -0.682 37.6 176.2 -67.9 111.7 -4.3 -10.3 15.8 42 45 A R - 0 0 173 -2,-0.8 -1,-0.1 0, 0.0 9,-0.0 -0.750 25.8-135.8-123.0 89.4 -5.5 -11.8 19.0 43 46 A C + 0 0 68 -2,-0.5 3,-0.1 1,-0.1 2,-0.0 0.112 44.6 141.4 -77.8 172.3 -3.9 -15.2 19.1 44 47 A A S S+ 0 0 89 1,-0.1 2,-0.4 0, 0.0 -1,-0.1 0.134 72.2 6.4-174.0-117.1 -5.2 -18.4 19.9 45 48 A Q S S- 0 0 138 -2,-0.0 2,-1.9 1,-0.0 3,-0.4 -0.908 72.0-122.6-104.7 136.7 -4.1 -21.4 17.9 46 49 A V + 0 0 78 -2,-0.4 3,-0.0 1,-0.2 -3,-0.0 -0.527 64.4 132.5 -76.5 82.9 -1.4 -20.9 15.3 47 50 A I + 0 0 128 -2,-1.9 -1,-0.2 1,-0.0 2,-0.2 0.850 57.2 39.2 -99.9 -48.4 -3.4 -22.1 12.4 48 51 A N S > S- 0 0 53 -3,-0.4 4,-2.5 1,-0.1 5,-0.1 -0.505 86.1-103.5-107.5 176.3 -3.0 -19.6 9.6 49 52 A T H > S+ 0 0 62 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.766 117.9 57.8 -75.4 -26.9 -0.1 -17.5 8.3 50 53 A F H > S+ 0 0 5 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.937 112.6 43.3 -58.0 -49.1 -1.3 -14.2 9.9 51 54 A D H > S+ 0 0 29 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.919 112.9 53.9 -60.9 -45.5 -1.1 -16.1 13.2 52 55 A G H X S+ 0 0 30 -4,-2.5 4,-1.2 1,-0.2 -2,-0.2 0.919 113.4 39.4 -56.1 -49.0 2.2 -17.7 12.2 53 56 A V H X S+ 0 0 16 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.840 113.2 54.4 -76.2 -35.6 4.0 -14.4 11.4 54 57 A A H X S+ 0 0 3 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.868 110.0 47.3 -64.4 -39.5 2.5 -12.5 14.3 55 58 A D H X S+ 0 0 81 -4,-2.1 4,-1.1 2,-0.2 -1,-0.2 0.777 111.9 51.5 -74.7 -26.2 3.8 -15.1 16.7 56 59 A Y H X>S+ 0 0 55 -4,-1.2 4,-3.2 -5,-0.2 5,-0.5 0.947 109.6 49.8 -68.1 -48.2 7.1 -14.9 15.0 57 60 A L H X5S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.3 -2,-0.2 0.864 111.6 47.8 -57.9 -41.1 7.2 -11.2 15.4 58 61 A Q H <5S+ 0 0 79 -4,-1.9 -1,-0.3 2,-0.2 -2,-0.2 0.809 117.0 43.6 -70.4 -31.1 6.3 -11.3 19.1 59 62 A T H <5S+ 0 0 85 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.904 132.2 16.8 -82.7 -42.7 9.0 -14.0 19.7 60 63 A Y H <5S- 0 0 140 -4,-3.2 -3,-0.2 2,-0.3 -2,-0.2 0.576 90.1-130.5-111.4 -15.8 11.9 -12.6 17.7 61 64 A H S < - 0 0 21 0, 0.0 3,-0.8 0, 0.0 -1,-0.1 -0.076 44.9 -99.2 -51.1 169.9 10.8 -14.0 9.2 65 68 A D T 3 S+ 0 0 124 1,-0.2 -2,-0.1 -3,-0.1 0, 0.0 0.616 111.4 79.5 -76.5 -13.1 13.7 -14.3 6.7 66 69 A N T 3 S+ 0 0 62 26,-0.1 27,-2.4 28,-0.0 2,-0.4 0.302 79.4 96.0 -76.4 12.1 11.4 -14.7 3.6 67 70 A Y E < +f 93 0C 27 -3,-0.8 2,-0.3 25,-0.2 27,-0.2 -0.862 44.0 173.3-112.8 138.6 10.8 -10.9 3.6 68 71 A I E -f 94 0C 20 25,-2.7 27,-1.9 -2,-0.4 29,-0.1 -0.983 31.8-114.7-133.0 147.9 12.5 -8.1 1.7 69 72 A T > - 0 0 26 -2,-0.3 4,-1.9 25,-0.2 5,-0.1 -0.128 34.5-103.7 -67.3 174.1 11.5 -4.4 1.5 70 73 A K H > S+ 0 0 9 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.904 121.0 51.2 -69.4 -41.9 10.3 -2.8 -1.6 71 74 A S H > S+ 0 0 80 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.823 111.0 49.8 -66.6 -29.8 13.6 -1.0 -2.4 72 75 A E H > S+ 0 0 94 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.891 110.7 48.8 -72.4 -41.8 15.4 -4.3 -2.0 73 76 A A H <>S+ 0 0 0 -4,-1.9 5,-1.5 1,-0.2 3,-0.5 0.886 112.9 47.9 -64.7 -40.2 13.0 -6.1 -4.3 74 77 A Q H ><5S+ 0 0 102 -4,-2.4 3,-3.5 3,-0.2 -2,-0.2 0.912 102.2 62.9 -64.9 -43.7 13.4 -3.3 -6.9 75 78 A A H 3<5S+ 0 0 85 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.780 104.2 49.8 -50.4 -28.5 17.2 -3.5 -6.5 76 79 A L T 3<5S- 0 0 94 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.252 133.3 -92.8 -95.1 8.9 16.8 -7.0 -7.8 77 80 A G T < 5 + 0 0 40 -3,-3.5 2,-0.3 1,-0.2 -3,-0.2 0.803 61.7 174.0 84.7 32.2 14.7 -5.9 -10.8 78 81 A W < - 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0 0 68 -3,-1.9 2,-0.3 -7,-0.2 -1,-0.3 -0.630 41.2-165.0 -93.6 154.5 10.4 -13.9 -1.0 93 96 A S E -f 67 0C 7 -27,-2.4 -25,-2.7 -2,-0.2 2,-0.4 -0.906 30.2-101.7-125.4 163.5 7.6 -11.5 -0.0 94 97 A I E +f 68 0C 2 -2,-0.3 -87,-2.9 -27,-0.2 2,-0.3 -0.701 62.2 128.0 -80.3 135.1 7.5 -7.8 0.4 95 98 A G E +B 6 0A 3 -27,-1.9 -89,-0.3 -2,-0.4 -2,-0.1 -0.899 29.9 63.2-179.4 153.4 7.6 -6.7 4.0 96 99 A G E + 0 0 11 -91,-3.0 -90,-0.2 1,-0.3 -27,-0.1 0.341 62.9 138.2 108.8 -4.2 9.3 -4.5 6.6 97 100 A D E -B 5 0A 41 -92,-0.8 -92,-1.8 -29,-0.1 -1,-0.3 -0.404 63.4 -94.2 -76.4 148.2 8.5 -1.1 5.1 98 101 A I E -B 4 0A 108 -94,-0.2 2,-0.5 -2,-0.1 -94,-0.3 -0.330 38.1-152.9 -55.6 138.3 7.4 1.9 7.3 99 102 A F E -B 3 0A 7 -96,-2.4 -96,-0.5 -77,-0.1 -1,-0.1 -0.977 8.0-162.3-122.9 119.9 3.6 2.1 7.4 100 103 A S - 0 0 55 -2,-0.5 4,-0.1 -98,-0.1 -1,-0.1 0.382 23.6-137.3 -89.1 3.6 2.2 5.6 8.0 101 104 A N > + 0 0 20 1,-0.1 3,-1.5 2,-0.1 5,-0.1 0.893 34.2 177.2 47.8 48.9 -1.3 4.6 9.2 102 105 A R T 3 S+ 0 0 50 1,-0.3 -1,-0.1 2,-0.1 -3,-0.0 0.766 71.1 49.5 -64.9 -32.7 -2.6 7.4 7.0 103 106 A E T 3 S- 0 0 75 -68,-0.1 -1,-0.3 1,-0.0 -2,-0.1 0.519 107.1-125.4 -84.2 -4.1 -6.3 6.8 7.5 104 107 A G < + 0 0 53 -3,-1.5 4,-0.1 -4,-0.1 -2,-0.1 0.712 68.2 134.0 71.3 22.9 -5.7 6.7 11.3 105 108 A K + 0 0 85 -70,-0.1 -67,-0.1 2,-0.1 3,-0.1 0.804 57.6 61.0 -77.3 -29.0 -7.4 3.3 11.7 106 109 A L S S- 0 0 4 1,-0.1 -77,-0.0 -5,-0.1 0, 0.0 -0.618 110.0 -66.6 -94.6 158.5 -4.6 1.8 13.9 107 110 A P - 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