==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 01-DEC-03 1ROA . COMPND 2 MOLECULE: CYSTATIN D; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.ALVAREZ-FERNANDEZ,Y.H.LIANG,M.ABRAHAMSON,X.D.SU . 111 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7243.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 75 67.6 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 . 45 40.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.9 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 . 9 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 14 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.7 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 1 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 . 1 0 0 1 0 0 0 0 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 12 A G 0 0 88 0, 0.0 2,-0.1 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 7.4 22.1 -1.8 -1.7 2 13 A G - 0 0 39 1,-0.1 44,-0.6 43,-0.0 2,-0.6 -0.349 360.0-119.3 -77.6 160.2 23.2 -2.2 1.9 3 14 A I E -A 45 0A 98 42,-0.2 2,-0.4 -2,-0.1 42,-0.2 -0.894 32.4-169.4-103.7 121.2 22.5 0.4 4.6 4 15 A H E -A 44 0A 104 40,-2.8 40,-2.6 -2,-0.6 2,-0.1 -0.879 24.1-113.1-115.3 144.1 25.6 1.9 6.2 5 16 A A E +A 43 0A 91 -2,-0.4 38,-0.3 38,-0.2 2,-0.3 -0.378 43.4 170.6 -68.4 148.2 26.0 4.1 9.3 6 17 A T E -A 42 0A 29 36,-2.4 36,-0.7 -2,-0.1 2,-0.2 -0.939 24.9-116.4-151.7 171.5 27.2 7.6 8.6 7 18 A D > - 0 0 115 -2,-0.3 3,-0.5 34,-0.1 6,-0.1 -0.579 25.5-114.6-110.5 174.4 27.6 11.0 10.4 8 19 A L T 3 S+ 0 0 63 1,-0.2 6,-0.1 -2,-0.2 9,-0.0 0.446 99.2 88.0 -85.9 -1.4 26.2 14.5 10.0 9 20 A N T 3 + 0 0 157 4,-0.1 2,-0.6 5,-0.1 -1,-0.2 0.257 68.4 97.4 -81.4 16.3 29.5 15.8 8.9 10 21 A D S <> S- 0 0 71 -3,-0.5 4,-3.0 1,-0.1 5,-0.3 -0.931 74.5-140.5-109.3 120.4 28.5 14.9 5.4 11 22 A K H > S+ 0 0 175 -2,-0.6 4,-2.0 1,-0.2 -1,-0.1 0.864 104.1 44.4 -41.5 -50.8 27.1 17.7 3.3 12 23 A S H > S+ 0 0 49 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 112.3 50.8 -65.6 -43.6 24.5 15.4 1.7 13 24 A V H > S+ 0 0 3 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.892 110.4 51.4 -61.9 -39.2 23.6 13.8 5.0 14 25 A Q H X S+ 0 0 90 -4,-3.0 4,-2.9 2,-0.2 -2,-0.2 0.923 108.3 50.6 -63.2 -45.6 23.1 17.2 6.5 15 26 A R H X S+ 0 0 98 -4,-2.0 4,-1.8 -5,-0.3 -1,-0.2 0.898 110.3 49.6 -59.8 -41.9 20.8 18.4 3.7 16 27 A A H X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.911 111.8 49.0 -65.1 -40.6 18.7 15.3 4.1 17 28 A L H X S+ 0 0 11 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.924 107.4 54.1 -64.4 -45.2 18.4 15.9 7.9 18 29 A D H X S+ 0 0 93 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.870 107.3 52.4 -56.5 -36.9 17.5 19.6 7.4 19 30 A F H X S+ 0 0 49 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.903 109.1 49.1 -66.5 -40.6 14.7 18.4 5.1 20 31 A A H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.923 112.0 48.1 -64.7 -44.9 13.4 16.0 7.8 21 32 A I H X S+ 0 0 11 -4,-2.7 4,-2.4 2,-0.2 5,-0.2 0.919 112.0 49.9 -61.7 -43.7 13.5 18.8 10.5 22 33 A S H X S+ 0 0 62 -4,-2.4 4,-2.5 -5,-0.2 5,-0.2 0.927 113.5 45.1 -61.5 -45.7 11.7 21.2 8.2 23 34 A E H X>S+ 0 0 52 -4,-2.4 4,-3.0 2,-0.2 5,-1.6 0.880 110.2 55.1 -66.6 -36.9 9.0 18.6 7.4 24 35 A Y H <>S+ 0 0 1 -4,-2.6 5,-3.6 3,-0.2 -2,-0.2 0.949 114.6 39.7 -60.7 -48.2 8.7 17.7 11.1 25 36 A N H <5S+ 0 0 11 -4,-2.4 -2,-0.2 3,-0.2 -1,-0.2 0.870 123.4 39.8 -70.5 -36.0 8.1 21.3 12.1 26 37 A K H <5S+ 0 0 161 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.910 134.1 8.5 -81.5 -44.3 5.9 22.1 9.1 27 38 A V T <5S+ 0 0 73 -4,-3.0 -3,-0.2 -5,-0.2 -2,-0.1 0.814 128.5 38.4-108.7 -40.9 3.7 19.0 8.7 28 39 A I T - B 0 50A 64 3,-2.3 3,-1.9 -2,-0.5 2,-0.4 -0.786 46.8 -70.5-128.1 171.8 19.9 2.3 -4.7 48 59 A V T 3 S+ 0 0 151 1,-0.3 3,-0.1 -2,-0.3 0, 0.0 -0.507 121.9 11.2 -66.7 121.5 19.3 2.5 -8.4 49 60 A G T 3 S- 0 0 43 -2,-0.4 2,-0.3 1,-0.1 -1,-0.3 0.533 132.3 -18.5 89.3 5.6 18.3 6.0 -9.2 50 61 A G E < S-B 47 0A 5 -3,-1.9 -3,-2.3 45,-0.1 2,-0.3 -0.998 71.1 -75.4 164.1-159.3 19.3 7.6 -5.9 51 62 A V E -BC 46 94A 11 43,-2.7 43,-2.8 -2,-0.3 2,-0.4 -0.997 25.1-146.6-142.8 143.0 20.1 7.3 -2.3 52 63 A N E -BC 45 93A 12 -7,-2.9 -7,-2.3 -2,-0.3 2,-0.4 -0.896 10.1-157.6-110.9 143.4 18.0 6.8 0.8 53 64 A Y E -BC 44 92A 12 39,-3.4 39,-3.2 -2,-0.4 2,-0.5 -0.954 2.8-159.1-118.7 139.9 18.9 8.3 4.2 54 65 A Y E -BC 43 91A 48 -11,-3.0 -11,-1.7 -2,-0.4 2,-0.4 -0.979 11.9-175.9-122.2 124.2 17.6 6.9 7.5 55 66 A F E -BC 42 90A 1 35,-2.3 35,-2.9 -2,-0.5 2,-0.6 -0.958 21.7-162.8-125.4 140.2 17.5 9.0 10.6 56 67 A N E -BC 41 89A 55 -15,-2.2 -15,-2.1 -2,-0.4 2,-0.4 -0.987 31.5-177.2-113.1 111.2 16.5 8.3 14.2 57 68 A V E -BC 40 88A 0 31,-3.8 31,-3.3 -2,-0.6 2,-0.6 -0.959 25.9-158.7-122.9 132.6 15.9 11.7 15.6 58 69 A K E -BC 39 87A 49 -19,-2.0 -20,-3.6 -2,-0.4 -19,-1.4 -0.932 22.0-159.2-105.9 118.7 15.1 12.9 19.1 59 70 A F E -BC 37 86A 0 27,-3.4 27,-1.7 -2,-0.6 2,-0.4 -0.723 8.0-166.5 -98.6 149.9 13.5 16.4 18.9 60 71 A G E -B 36 0A 1 -24,-2.1 -24,-1.9 -2,-0.3 2,-0.2 -0.982 27.4-110.2-133.2 143.2 13.2 18.9 21.8 61 72 A R E -B 35 0A 31 22,-2.3 16,-3.1 -2,-0.4 -26,-0.2 -0.550 33.2-154.9 -75.9 137.9 11.1 22.0 21.9 62 73 A T E -E 76 0B 0 -28,-2.7 14,-0.3 14,-0.3 -1,-0.0 -0.443 27.3-112.2-102.3 178.8 12.8 25.3 21.7 63 74 A T E S+ 0 0 70 12,-2.1 2,-0.3 -2,-0.1 13,-0.1 0.327 89.1 94.7 -93.9 6.2 11.9 28.8 22.9 64 75 A a E S- 0 0 10 -30,-0.3 -30,-2.9 11,-0.3 -2,-0.3 -0.778 75.5-126.6 -98.1 143.1 11.5 30.1 19.3 65 76 A T E > -B 33 0A 27 -2,-0.3 3,-1.6 -32,-0.3 -32,-0.3 -0.552 25.1-116.1 -82.9 154.7 8.2 30.2 17.5 66 77 A K T 3 S+ 0 0 56 -34,-2.4 -33,-0.1 1,-0.3 -1,-0.1 0.692 112.0 61.2 -65.0 -16.0 8.1 28.4 14.1 67 78 A S T 3 S+ 0 0 109 -35,-0.3 -1,-0.3 -33,-0.0 -34,-0.1 0.357 78.9 101.4 -93.8 3.9 7.4 31.8 12.5 68 79 A Q S < S- 0 0 70 -3,-1.6 -4,-0.0 1,-0.1 0, 0.0 -0.799 72.5-128.9 -97.5 131.6 10.5 33.7 13.6 69 80 A P S S+ 0 0 124 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.849 89.6 59.8 -35.0 -66.8 13.3 34.2 11.0 70 81 A N + 0 0 139 2,-0.0 2,-0.2 3,-0.0 -2,-0.1 -0.554 66.8 140.6 -77.8 133.5 16.3 33.0 13.0 71 82 A L + 0 0 38 -2,-0.3 2,-2.6 -7,-0.0 -5,-0.0 -0.680 36.7 66.7-146.3-162.1 16.2 29.4 14.3 72 83 A D S S+ 0 0 93 -2,-0.2 -2,-0.0 1,-0.2 -36,-0.0 -0.187 103.3 58.9 71.3 -49.3 18.5 26.4 14.7 73 84 A N S S+ 0 0 155 -2,-2.6 -1,-0.2 2,-0.0 -3,-0.0 0.156 78.7 132.4 -94.7 18.5 20.5 28.2 17.4 74 85 A a - 0 0 5 1,-0.1 -38,-0.1 -10,-0.0 -2,-0.1 -0.564 63.0-115.1 -73.1 125.2 17.2 28.5 19.4 75 86 A P - 0 0 82 0, 0.0 -12,-2.1 0, 0.0 -11,-0.3 -0.245 30.7-112.0 -60.2 146.0 17.7 27.4 23.1 76 87 A F B -E 62 0B 51 -14,-0.3 -14,-0.3 -13,-0.1 2,-0.3 -0.510 36.0-100.0 -76.8 150.0 15.7 24.4 24.1 77 88 A N - 0 0 23 -16,-3.1 -16,-0.1 6,-0.2 -1,-0.1 -0.562 37.5-170.6 -67.7 129.6 12.9 25.0 26.6 78 89 A D + 0 0 117 -2,-0.3 -1,-0.1 2,-0.1 5,-0.1 0.007 43.9 114.3-114.0 27.3 14.4 24.0 30.0 79 90 A Q S > S- 0 0 106 3,-0.1 3,-1.9 1,-0.1 4,-0.3 -0.783 75.4-100.5-100.5 141.8 11.2 24.1 32.0 80 91 A P T 3 S+ 0 0 102 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.366 106.9 10.0 -60.8 132.7 9.6 21.0 33.6 81 92 A K T 3 S+ 0 0 189 -2,-0.1 -3,-0.0 1,-0.1 0, 0.0 0.517 114.6 81.1 76.6 6.7 6.7 19.7 31.6 82 93 A L < + 0 0 77 -3,-1.9 -5,-0.2 -21,-0.0 -3,-0.1 0.269 60.4 93.1-124.0 9.4 7.4 22.0 28.7 83 94 A K - 0 0 90 -4,-0.3 -22,-2.3 -5,-0.1 -6,-0.2 0.917 58.8-171.6 -67.3 -48.9 10.2 20.0 27.0 84 95 A E - 0 0 93 -24,-0.2 2,-0.2 1,-0.2 -7,-0.0 0.934 13.2-178.0 52.1 57.9 7.9 18.1 24.6 85 96 A E - 0 0 37 26,-0.3 26,-2.1 -25,-0.2 2,-0.3 -0.573 5.4-175.8 -87.0 148.1 10.5 15.7 23.3 86 97 A E E -CD 59 110A 12 -27,-1.7 -27,-3.4 24,-0.3 2,-0.5 -0.998 20.0-139.1-146.0 143.2 9.7 13.2 20.6 87 98 A F E +CD 58 109A 89 22,-3.0 22,-2.2 -2,-0.3 2,-0.4 -0.909 27.3 177.5-105.0 127.1 11.6 10.4 18.9 88 99 A b E -CD 57 108A 0 -31,-3.3 -31,-3.8 -2,-0.5 2,-0.4 -0.973 21.0-152.6-131.6 147.1 11.1 10.0 15.2 89 100 A S E -CD 56 107A 31 18,-2.2 18,-1.9 -2,-0.4 2,-0.4 -0.937 19.9-165.9-114.2 137.6 12.5 7.7 12.6 90 101 A F E -CD 55 106A 1 -35,-2.9 -35,-2.3 -2,-0.4 2,-0.5 -0.969 17.6-162.7-128.4 144.4 12.7 9.0 9.0 91 102 A Q E -CD 54 105A 82 14,-2.3 13,-2.7 -2,-0.4 14,-1.4 -0.991 22.1-176.6-123.3 113.1 13.3 7.3 5.7 92 103 A I E -CD 53 103A 0 -39,-3.2 -39,-3.4 -2,-0.5 2,-0.4 -0.964 11.4-157.1-120.5 130.6 14.2 10.0 3.1 93 104 A N E +CD 52 102A 36 9,-2.5 9,-2.4 -2,-0.4 2,-0.3 -0.883 14.7 176.4-109.0 136.1 14.9 9.4 -0.6 94 105 A E E -CD 51 101A 6 -43,-2.8 -43,-2.7 -2,-0.4 7,-0.2 -0.955 31.5-139.5-135.5 153.3 17.0 11.7 -2.8 95 106 A V E >>> - D 0 100A 22 5,-2.5 3,-2.4 -2,-0.3 5,-1.0 -0.906 22.3-151.0-112.3 94.8 18.2 11.7 -6.4 96 107 A P T 345S+ 0 0 66 0, 0.0 -46,-0.1 0, 0.0 -1,-0.1 0.335 90.8 40.5 -49.0 4.9 21.8 13.0 -5.9 97 108 A W T 345S+ 0 0 166 -2,-0.3 -47,-0.0 3,-0.1 -3,-0.0 0.236 111.5 49.1-142.8 15.7 21.7 14.6 -9.4 98 109 A E T <45S- 0 0 110 -3,-2.4 3,-0.1 2,-0.2 0, 0.0 0.272 99.7-114.4-137.5 6.7 18.3 16.1 -9.8 99 110 A D T <5 + 0 0 124 -4,-0.7 2,-0.5 1,-0.2 -5,-0.0 0.893 69.6 144.3 58.2 38.8 17.8 18.1 -6.6 100 111 A K E < +D 95 0A 121 -5,-1.0 -5,-2.5 2,-0.0 2,-0.3 -0.940 16.5 157.3-113.5 131.0 14.9 15.7 -5.7 101 112 A I E +D 94 0A 41 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.991 6.0 161.7-152.1 145.1 14.3 14.7 -2.1 102 113 A S E -D 93 0A 50 -9,-2.4 -9,-2.5 -2,-0.3 2,-0.6 -0.994 40.5-100.8-161.0 161.6 11.3 13.3 -0.3 103 114 A I E -D 92 0A 46 -2,-0.3 -11,-0.2 -11,-0.2 3,-0.1 -0.806 27.1-178.7 -92.4 119.6 10.0 11.5 2.8 104 115 A L E - 0 0 85 -13,-2.7 2,-0.3 -2,-0.6 -12,-0.2 0.858 68.1 -22.5 -81.6 -40.2 9.3 7.8 2.1 105 116 A N E -D 91 0A 95 -14,-1.4 -14,-2.3 2,-0.0 -1,-0.3 -0.979 58.7-177.2-164.2 162.6 8.1 7.0 5.6 106 117 A Y E -D 90 0A 102 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.967 8.3-163.4-164.3 155.4 8.3 8.2 9.2 107 118 A K E -D 89 0A 121 -18,-1.9 -18,-2.2 -2,-0.3 2,-0.3 -0.950 11.9-173.3-148.4 123.5 7.2 7.2 12.7 108 119 A b E +D 88 0A 28 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.909 6.8 177.4-121.5 148.8 7.2 9.5 15.7 109 120 A R E -D 87 0A 177 -22,-2.2 -22,-3.0 -2,-0.3 2,-0.1 -0.977 34.4-112.0-148.2 132.2 6.4 8.9 19.4 110 121 A K E D 86 0A 153 -2,-0.3 -24,-0.3 -24,-0.3 -26,-0.0 -0.403 360.0 360.0 -65.2 139.5 6.6 11.3 22.3 111 122 A V 0 0 133 -26,-2.1 -26,-0.3 -2,-0.1 -1,-0.1 -0.675 360.0 360.0 -79.0 360.0 9.4 10.5 24.8