==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 08-SEP-00 1GD4 . COMPND 2 MOLECULE: CYSTATIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.SHIMBA,E.KARIYA,S.TATE,H.KAJI,M.KAINOSHO . 98 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6041.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 55 56.1 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 . 27 27.6 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 . 1 1.0 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 . 1 1.0 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 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 12.2 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 1 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 . 1 2 0 0 0 0 0 2 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 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 1 A M 0 0 246 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.0 82.5 -15.0 -12.8 2 2 A I - 0 0 130 1,-0.0 3,-0.4 0, 0.0 95,-0.0 -0.988 360.0-139.0-130.3 135.8 83.4 -11.9 -10.8 3 3 A P + 0 0 108 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.118 65.4 89.7 -73.4-166.0 86.1 -11.4 -8.2 4 4 A G S S- 0 0 37 1,-0.2 43,-0.5 43,-0.1 3,-0.1 -0.482 76.9-127.3 111.1 -63.0 85.7 -9.4 -5.0 5 5 A G - 0 0 56 -2,-0.5 -1,-0.2 -3,-0.4 40,-0.1 0.873 19.6-150.6 85.9 39.5 84.5 -12.1 -2.6 6 6 A L - 0 0 60 -3,-0.3 40,-0.2 1,-0.1 -1,-0.1 -0.177 10.4-149.1 -43.4 120.4 81.4 -10.3 -1.3 7 7 A S - 0 0 65 38,-3.1 -1,-0.1 -3,-0.1 2,-0.1 1.000 52.7 -43.5 -64.1 -69.8 81.3 -11.9 2.1 8 8 A E - 0 0 131 37,-0.1 37,-0.1 2,-0.0 -1,-0.0 -0.301 40.1-139.1-134.9-139.9 77.6 -12.0 2.9 9 9 A A + 0 0 22 35,-0.1 35,-0.2 -2,-0.1 3,-0.1 0.021 35.4 157.6 166.3 66.9 74.5 -9.8 2.6 10 10 A K E -A 43 0A 109 33,-1.3 33,-1.8 1,-0.2 -2,-0.0 -0.380 53.3 -58.0 -97.2-179.1 72.2 -10.1 5.6 11 11 A P E -A 42 0A 95 0, 0.0 31,-0.4 0, 0.0 2,-0.4 -0.181 53.6-146.8 -58.7 149.4 69.6 -7.6 6.9 12 12 A A + 0 0 12 29,-2.8 43,-0.0 28,-0.2 31,-0.0 -0.952 21.4 169.5-122.6 140.2 70.9 -4.1 7.7 13 13 A T >> - 0 0 79 -2,-0.4 3,-1.5 26,-0.0 4,-0.8 -0.290 65.7 -52.0-125.1-149.0 69.7 -1.8 10.4 14 14 A P H 3> S+ 0 0 92 0, 0.0 4,-1.0 0, 0.0 6,-0.2 0.693 127.1 75.0 -69.2 -10.9 71.1 1.5 11.8 15 15 A E H 3> S+ 0 0 78 1,-0.3 4,-0.9 2,-0.2 5,-0.0 0.774 100.7 40.8 -68.8 -23.3 74.4 -0.4 12.2 16 16 A I H <> S+ 0 0 7 -3,-1.5 4,-1.8 2,-0.2 -1,-0.3 0.642 105.2 68.6 -94.1 -17.4 74.8 -0.2 8.5 17 17 A Q H X S+ 0 0 33 -4,-0.8 4,-2.1 2,-0.2 -2,-0.2 0.724 98.2 51.6 -71.6 -21.3 73.5 3.4 8.8 18 18 A E H X S+ 0 0 88 -4,-1.0 4,-3.4 2,-0.3 5,-0.3 0.946 111.2 43.7 -80.2 -50.8 76.7 4.2 10.6 19 19 A I H X S+ 0 0 17 -4,-0.9 4,-0.9 1,-0.3 -2,-0.2 0.868 119.9 46.8 -58.1 -30.2 78.8 2.7 7.8 20 20 A V H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -2,-0.3 0.849 113.3 46.1 -80.6 -34.2 76.3 4.6 5.7 21 21 A D H < S+ 0 0 79 -4,-2.1 4,-0.5 1,-0.2 -2,-0.2 0.773 109.4 57.0 -78.2 -25.0 76.6 7.8 7.7 22 22 A K H < S+ 0 0 82 -4,-3.4 4,-0.4 1,-0.1 -1,-0.2 0.805 118.4 29.6 -76.0 -30.0 80.4 7.5 7.7 23 23 A V H X S+ 0 0 0 -4,-0.9 4,-4.7 -5,-0.3 5,-0.4 0.695 99.6 80.1-103.4 -22.4 80.7 7.4 3.9 24 24 A K H X S+ 0 0 53 -4,-1.8 4,-2.4 1,-0.2 5,-0.2 0.800 90.5 59.6 -57.1 -22.0 77.6 9.5 3.0 25 25 A S H > S+ 0 0 86 -4,-0.5 4,-1.4 2,-0.2 -1,-0.2 0.971 117.4 28.8 -70.6 -48.6 79.8 12.6 3.8 26 26 A Q H 4 S+ 0 0 71 -4,-0.4 4,-0.3 -3,-0.2 -2,-0.2 0.862 122.9 52.9 -77.5 -33.2 82.3 11.6 1.1 27 27 A L H >X S+ 0 0 0 -4,-4.7 6,-1.5 2,-0.2 4,-1.4 0.885 103.8 59.0 -69.7 -34.1 79.6 9.9 -0.9 28 28 A E H 3< S+ 0 0 75 -4,-2.4 5,-0.3 -5,-0.4 -2,-0.2 0.971 117.7 28.8 -58.2 -55.3 77.5 13.1 -0.8 29 29 A E T 3< S+ 0 0 185 -4,-1.4 -1,-0.2 3,-0.2 -2,-0.2 0.321 113.3 70.2 -91.3 13.1 80.2 15.3 -2.5 30 30 A K T <4 S- 0 0 127 -3,-0.6 -3,-0.2 -4,-0.3 -2,-0.2 0.917 126.5 -0.0 -89.2 -63.5 81.6 12.3 -4.4 31 31 A T S < S- 0 0 53 -4,-1.4 -2,-0.1 -5,-0.1 -3,-0.1 -0.069 107.9-100.8-113.1 31.9 78.8 11.7 -6.9 32 32 A N S S+ 0 0 138 2,-0.0 -3,-0.2 -5,-0.0 -4,-0.2 0.864 79.7 145.7 53.5 34.5 76.7 14.6 -5.5 33 33 A E - 0 0 35 -6,-1.5 -5,-0.1 -5,-0.3 -9,-0.0 0.379 38.8-160.4 -78.2-143.8 74.8 11.9 -3.6 34 34 A T + 0 0 78 -5,-0.0 -6,-0.2 -3,-0.0 -1,-0.1 0.192 15.5 173.4-170.7 -47.4 73.2 12.3 -0.1 35 35 A Y + 0 0 8 1,-0.2 2,-1.5 -8,-0.1 -14,-0.1 0.126 49.5 89.2 45.0-171.3 72.5 8.9 1.6 36 36 A G S S+ 0 0 28 1,-0.2 -1,-0.2 2,-0.1 -15,-0.1 -0.155 83.5 68.3 81.3 -46.4 71.3 9.1 5.2 37 37 A K S S+ 0 0 195 -2,-1.5 2,-0.3 2,-0.1 -1,-0.2 0.185 88.3 86.8 -90.2 21.4 67.7 9.4 4.0 38 38 A L S S- 0 0 6 -4,-0.1 2,-0.6 21,-0.1 21,-0.2 -0.856 76.4-127.1-117.9 154.3 67.8 5.8 2.7 39 39 A E E - B 0 58A 87 19,-1.0 19,-2.0 -2,-0.3 2,-0.8 -0.872 15.0-142.8-104.9 119.0 67.1 2.6 4.6 40 40 A A E + B 0 57A 8 -2,-0.6 17,-0.3 17,-0.3 -28,-0.2 -0.648 20.3 178.5 -79.2 109.9 69.8 -0.1 4.5 41 41 A V E - 0 0 60 15,-1.4 -29,-2.8 -2,-0.8 2,-0.3 0.795 65.2 -9.3 -84.3 -26.4 67.9 -3.4 4.3 42 42 A Q E -AB 11 56A 40 14,-1.0 14,-1.8 -31,-0.4 2,-0.3 -0.962 60.7-162.5-159.1 175.6 71.1 -5.6 4.1 43 43 A Y E -AB 10 55A 36 -33,-1.8 -33,-1.3 -2,-0.3 12,-0.3 -0.997 4.1-160.9-160.6 165.1 74.9 -5.5 3.7 44 44 A K E - B 0 54A 0 10,-3.7 10,-0.9 -2,-0.3 2,-0.3 -0.661 12.3-144.3-135.3-169.7 78.0 -7.5 2.8 45 45 A T E - B 0 53A 25 8,-0.3 -38,-3.1 -2,-0.2 2,-0.3 -0.995 6.8-164.0-159.9 156.4 81.8 -7.2 3.3 46 46 A Q E - B 0 52A 26 6,-1.0 6,-1.3 -2,-0.3 2,-0.5 -0.893 18.2-127.2-139.5 170.5 85.1 -7.9 1.6 47 47 A V E + B 0 51A 126 -43,-0.5 4,-0.2 -2,-0.3 2,-0.1 -0.942 52.2 113.7-126.3 114.6 88.8 -8.2 2.5 48 48 A V S S- 0 0 84 2,-1.0 2,-2.8 -2,-0.5 22,-0.0 -0.206 86.0 -7.0-141.8-123.4 91.5 -6.2 0.5 49 49 A A S S- 0 0 52 -2,-0.1 2,-0.4 24,-0.0 26,-0.2 -0.249 136.6 -36.6 -77.7 54.8 93.7 -3.3 1.6 50 50 A G S S- 0 0 23 -2,-2.8 -2,-1.0 23,-0.1 2,-0.4 -0.989 102.4 -45.4 129.2-134.6 91.8 -3.4 4.9 51 51 A T E -BC 47 71A 51 20,-3.0 20,-2.6 -2,-0.4 2,-0.2 -0.966 48.4-176.1-142.3 127.3 88.1 -4.0 5.2 52 52 A N E -BC 46 70A 11 -6,-1.3 -6,-1.0 -2,-0.4 2,-0.4 -0.609 13.4-143.9-112.0 176.8 85.1 -2.6 3.2 53 53 A Y E -BC 45 69A 86 16,-3.1 16,-2.4 -8,-0.2 2,-0.4 -0.966 4.3-155.5-144.6 125.7 81.4 -3.0 3.5 54 54 A Y E -BC 44 68A 2 -10,-0.9 -10,-3.7 -2,-0.4 2,-0.4 -0.795 15.3-161.8-100.2 141.0 78.8 -3.3 0.7 55 55 A I E -BC 43 67A 0 12,-1.2 2,-1.4 -2,-0.4 12,-1.0 -0.965 21.6-151.5-131.3 131.8 75.2 -2.3 1.5 56 56 A K E +BC 42 66A 65 -14,-1.8 -15,-1.4 -2,-0.4 -14,-1.0 -0.648 41.8 158.9 -92.1 79.9 71.9 -3.0 -0.3 57 57 A V E -BC 40 65A 0 8,-1.9 8,-3.9 -2,-1.4 -17,-0.3 -0.797 29.7-142.3-106.5 149.4 70.1 0.2 0.8 58 58 A R E -BC 39 64A 55 -19,-2.0 -19,-1.0 -2,-0.3 6,-0.2 -0.663 8.6-161.4-105.6 163.5 67.0 1.8 -0.9 59 59 A A S S- 0 0 53 4,-1.2 2,-0.2 -2,-0.2 5,-0.1 -0.025 75.6 -11.3-134.3 33.3 66.2 5.5 -1.4 60 60 A G S S- 0 0 41 3,-0.3 -2,-0.1 -21,-0.1 -21,-0.1 -0.682 99.2 -64.5 176.5-115.7 62.5 5.5 -2.1 61 61 A D S S+ 0 0 129 -2,-0.2 3,-0.1 3,-0.0 -3,-0.0 0.100 124.5 30.4-152.7 21.5 60.1 2.7 -2.9 62 62 A N S S+ 0 0 121 1,-0.2 2,-0.3 27,-0.1 -4,-0.0 0.099 105.6 69.3-172.4 33.3 61.4 1.3 -6.2 63 63 A K - 0 0 98 27,-0.1 -4,-1.2 25,-0.1 -3,-0.3 -0.988 52.8-161.2-158.3 148.0 65.2 2.0 -6.3 64 64 A Y E -CD 58 89A 46 25,-2.9 25,-0.8 -2,-0.3 2,-0.4 -0.930 5.0-153.7-133.7 157.3 68.3 0.7 -4.5 65 65 A L E -C 57 0A 6 -8,-3.9 -8,-1.9 -2,-0.3 2,-0.7 -0.987 4.3-155.5-134.1 127.1 71.8 1.9 -4.0 66 66 A H E -C 56 0A 0 -2,-0.4 20,-0.9 20,-0.2 2,-0.2 -0.872 17.4-169.5-104.2 112.7 74.9 -0.3 -3.4 67 67 A L E -CE 55 85A 0 -12,-1.0 -12,-1.2 -2,-0.7 2,-0.4 -0.602 16.3-144.7 -98.9 162.4 77.7 1.6 -1.6 68 68 A K E -CE 54 84A 52 16,-2.9 16,-1.2 -2,-0.2 15,-0.4 -0.735 16.0-173.9-128.0 85.7 81.3 0.4 -1.0 69 69 A V E -C 53 0A 6 -16,-2.4 -16,-3.1 -2,-0.4 2,-0.4 -0.642 11.7-167.6 -79.6 127.2 82.6 1.6 2.4 70 70 A F E -C 52 0A 34 -2,-0.4 11,-2.6 -18,-0.3 2,-0.4 -0.960 11.1-169.0-123.3 134.5 86.3 0.7 2.6 71 71 A K E -C 51 0A 110 -20,-2.6 -20,-3.0 -2,-0.4 5,-0.1 -0.923 5.9-175.8-118.5 142.8 88.6 0.7 5.7 72 72 A S - 0 0 5 -2,-0.4 -1,-0.1 -22,-0.3 4,-0.1 0.410 16.8-177.8-104.7-119.5 92.4 0.3 5.6 73 73 A L S > S+ 0 0 140 -23,-0.1 3,-1.0 -24,-0.1 4,-0.1 -0.320 81.5 66.1 145.9 -50.0 94.9 0.1 8.5 74 74 A P T 3 S+ 0 0 95 0, 0.0 -24,-0.1 0, 0.0 3,-0.1 0.613 124.0 20.4 -72.7 -11.3 98.2 -0.1 6.6 75 75 A G T > S+ 0 0 15 -26,-0.2 3,-2.7 1,-0.0 4,-0.3 -0.303 77.7 175.8-150.9 49.7 97.4 3.5 5.4 76 76 A Q T < + 0 0 141 -3,-1.0 -4,-0.2 1,-0.3 -1,-0.0 0.780 64.8 88.3 -28.5 -43.5 95.0 4.5 8.1 77 77 A N T 3 S+ 0 0 133 1,-0.2 -1,-0.3 -4,-0.1 -2,-0.0 0.816 94.1 41.8 -29.2 -45.6 95.0 8.0 6.5 78 78 A E S < S+ 0 0 55 -3,-2.7 -1,-0.2 3,-0.1 -2,-0.2 0.991 82.0 158.4 -69.6 -74.0 92.2 6.7 4.3 79 79 A D S S+ 0 0 62 -4,-0.3 -8,-0.2 1,-0.1 3,-0.1 0.620 70.8 7.6 54.7 134.5 90.1 4.7 6.8 80 80 A L S S+ 0 0 53 1,-0.2 2,-1.5 -29,-0.2 -9,-0.3 0.818 83.4 167.6 30.2 48.5 86.4 4.1 5.8 81 81 A V - 0 0 34 -11,-2.6 2,-1.5 -12,-0.1 -1,-0.2 -0.617 25.0-156.3 -90.0 83.4 87.2 5.5 2.4 82 82 A L + 0 0 2 -2,-1.5 -13,-0.2 1,-0.2 -14,-0.1 -0.369 26.5 163.5 -60.8 91.3 84.0 4.5 0.5 83 83 A T + 0 0 99 -2,-1.5 2,-0.3 -15,-0.4 -1,-0.2 0.422 57.7 51.0 -93.3 3.0 85.6 4.6 -3.0 84 84 A G E +E 68 0A 17 -16,-1.2 -16,-2.9 -3,-0.1 2,-0.3 -0.974 63.0 116.7-138.1 154.7 82.8 2.5 -4.6 85 85 A Y E -E 67 0A 48 -18,-0.3 -18,-0.3 -2,-0.3 2,-0.3 -0.966 34.0-140.5 169.6 177.8 79.0 2.7 -4.7 86 86 A Q - 0 0 38 -20,-0.9 2,-0.3 -2,-0.3 -20,-0.2 -0.981 15.4-172.5-160.4 149.4 75.9 3.2 -6.9 87 87 A V + 0 0 8 -2,-0.3 -22,-0.1 -22,-0.2 -23,-0.1 -0.891 55.0 30.0-142.0 174.2 72.5 5.0 -6.5 88 88 A D S S+ 0 0 92 -2,-0.3 2,-0.3 1,-0.1 -1,-0.2 0.917 81.3 132.0 40.0 69.0 69.1 5.5 -8.1 89 89 A K B +D 64 0A 58 -25,-0.8 -25,-2.9 -3,-0.1 -1,-0.1 -0.986 37.8 177.1-144.0 156.1 68.8 2.1 -9.8 90 90 A N S S+ 0 0 102 -2,-0.3 -1,-0.1 -27,-0.2 -27,-0.1 -0.004 85.7 39.9-145.0 27.9 66.2 -0.7 -10.2 91 91 A K S S+ 0 0 200 -27,-0.1 3,-0.1 3,-0.0 -2,-0.0 0.460 120.1 30.6-147.1 -34.4 68.0 -3.1 -12.5 92 92 A D S S+ 0 0 76 1,-0.1 2,-0.2 -28,-0.1 -3,-0.0 0.065 87.3 99.7-122.9 27.5 71.7 -3.3 -11.6 93 93 A D + 0 0 13 5,-0.2 2,-0.6 -28,-0.1 -1,-0.1 -0.319 47.8 134.2-106.2 51.1 71.5 -2.7 -7.8 94 94 A E S > S- 0 0 113 -2,-0.2 3,-0.6 -3,-0.1 4,-0.2 -0.872 77.3 -59.0-105.4 120.4 71.8 -6.4 -6.7 95 95 A L T 3 S- 0 0 42 -2,-0.6 -40,-0.1 1,-0.2 -51,-0.1 -0.270 104.9 -41.0 51.1-116.9 74.2 -7.2 -3.9 96 96 A T T 3 S+ 0 0 16 -2,-0.1 -1,-0.2 1,-0.1 -11,-0.0 0.603 120.9 85.9-118.5 -19.7 77.7 -6.1 -5.2 97 97 A G < 0 0 40 -3,-0.6 -2,-0.1 -95,-0.0 -1,-0.1 0.358 360.0 360.0 -65.6 14.9 77.7 -7.2 -8.8 98 98 A F 0 0 47 -4,-0.2 -5,-0.2 -5,-0.1 -33,-0.0 -0.162 360.0 360.0 -70.5 360.0 76.0 -3.8 -9.4