==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE INHIBITOR 06-OCT-03 1R4C . COMPND 2 MOLECULE: CYSTATIN C; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR R.JANOWSKI,M.ABRAHAMSON,A.GRUBB,M.JASKOLSKI . 880 8 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 619 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 359 40.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 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 . 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 . 82 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 44 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 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 8 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 8 8 0 0 0 0 0 0 1 15 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 2 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 11 A G 0 0 108 0, 0.0 46,-0.1 0, 0.0 44,-0.0 0.000 360.0 360.0 360.0 136.4 14.5 23.4 25.1 2 12 A G - 0 0 47 44,-0.1 44,-0.2 2,-0.1 42,-0.1 0.529 360.0 -88.3 99.8 113.7 17.7 22.3 23.5 3 13 A P - 0 0 42 0, 0.0 2,-0.3 0, 0.0 42,-0.2 -0.234 42.1-157.7 -54.7 130.7 19.2 18.8 24.1 4 14 A M E -A 44 0A 95 40,-3.3 40,-2.4 1,-0.1 -2,-0.1 -0.851 30.9 -86.3-109.4 154.3 21.5 18.5 27.1 5 15 A D E +A 43 0A 69 -2,-0.3 2,-0.3 38,-0.2 38,-0.3 -0.139 54.1 170.6 -54.5 140.0 24.2 15.9 27.7 6 16 A A - 0 0 5 36,-2.2 36,-0.3 811,-0.1 2,-0.3 -0.896 13.0-153.7-144.8 173.8 22.9 12.7 29.3 7 17 A S > - 0 0 8 -2,-0.3 3,-2.7 34,-0.1 6,-0.3 -0.991 36.7-103.9-156.0 162.0 24.2 9.3 30.1 8 18 A V T 3 S+ 0 0 2 -2,-0.3 6,-0.1 1,-0.3 -1,-0.0 0.518 108.3 81.0 -58.5 -13.2 23.5 5.6 30.7 9 19 A E T 3 S+ 0 0 69 4,-0.1 2,-0.4 5,-0.0 -1,-0.3 0.633 83.3 80.6 -67.0 -16.4 24.0 6.5 34.3 10 20 A E S <> S- 0 0 58 -3,-2.7 4,-2.4 1,-0.1 5,-0.2 -0.792 78.7-135.2-100.8 142.0 20.4 7.8 34.3 11 21 A E H > S+ 0 0 117 -2,-0.4 4,-2.4 1,-0.2 5,-0.3 0.907 104.5 49.4 -51.7 -59.6 17.2 5.7 34.5 12 22 A G H > S+ 0 0 1 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 112.8 49.2 -51.6 -42.3 15.3 7.4 31.8 13 23 A V H > S+ 0 0 1 -6,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.935 110.6 47.3 -68.9 -44.8 18.3 7.0 29.4 14 24 A R H X S+ 0 0 81 -4,-2.4 4,-2.7 -7,-0.2 5,-0.2 0.916 114.5 48.6 -64.1 -40.4 18.9 3.3 30.1 15 25 A R H X S+ 0 0 122 -4,-2.4 4,-2.1 -5,-0.2 -1,-0.2 0.845 111.6 48.9 -65.0 -38.7 15.2 2.6 29.6 16 26 A A H X S+ 0 0 0 -4,-1.9 4,-2.8 -5,-0.3 -2,-0.2 0.927 111.6 49.9 -68.8 -43.0 15.1 4.6 26.5 17 27 A L H X S+ 0 0 12 -4,-2.9 4,-2.9 2,-0.2 5,-0.2 0.945 111.9 46.8 -59.9 -49.2 18.1 2.8 25.1 18 28 A D H X S+ 0 0 103 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.894 113.9 49.2 -62.8 -38.5 16.7 -0.7 26.0 19 29 A F H X S+ 0 0 49 -4,-2.1 4,-2.7 -5,-0.2 -1,-0.2 0.936 112.4 47.9 -61.6 -47.4 13.4 0.3 24.4 20 30 A A H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 -2,-0.2 0.944 113.4 45.9 -61.8 -50.9 15.2 1.6 21.3 21 31 A V H X S+ 0 0 2 -4,-2.9 4,-2.5 2,-0.2 5,-0.2 0.908 112.0 53.4 -56.1 -44.3 17.3 -1.5 20.9 22 32 A G H X S+ 0 0 35 -4,-2.4 4,-1.8 -5,-0.2 -2,-0.2 0.937 111.6 44.8 -58.4 -46.8 14.2 -3.7 21.5 23 33 A E H X S+ 0 0 33 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.867 111.2 53.4 -67.1 -39.2 12.3 -1.9 18.7 24 34 A Y H X S+ 0 0 35 -4,-2.4 4,-1.2 -5,-0.2 -1,-0.2 0.925 111.6 44.6 -58.2 -47.1 15.2 -2.1 16.4 25 35 A N H < S+ 0 0 8 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.836 112.6 54.1 -67.6 -31.1 15.5 -5.9 16.8 26 36 A K H < S+ 0 0 116 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.853 111.5 43.4 -70.5 -36.4 11.8 -6.2 16.5 27 37 A A H < S+ 0 0 81 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.687 95.4 96.0 -85.3 -17.5 11.7 -4.3 13.1 28 38 A S < - 0 0 21 -4,-1.2 300,-0.0 -5,-0.2 -3,-0.0 -0.326 68.3-140.4 -80.6 156.6 14.7 -6.0 11.5 29 39 A N + 0 0 108 297,-0.1 298,-0.7 -2,-0.0 2,-0.3 0.265 67.6 117.9 -90.4 8.6 14.6 -8.9 9.2 30 40 A D - 0 0 1 1,-0.1 146,-0.1 296,-0.1 4,-0.1 -0.582 58.7-151.5 -79.7 137.7 17.7 -10.4 10.9 31 41 A M S S+ 0 0 0 -2,-0.3 145,-1.8 279,-0.1 146,-0.3 0.690 78.7 79.3 -79.4 -16.4 17.4 -13.7 12.6 32 42 A Y E S- B 0 175A 0 143,-0.2 2,-0.4 144,-0.1 143,-0.3 -0.647 84.6-119.1 -91.2 148.0 20.2 -12.7 14.9 33 43 A H E - 0 0 19 141,-3.2 139,-2.4 -2,-0.3 2,-0.3 -0.687 25.3-151.0 -81.9 131.2 19.8 -10.3 18.0 34 44 A S E - B 0 171A 5 -2,-0.4 2,-0.3 137,-0.2 137,-0.2 -0.778 15.5-169.4 -99.8 150.7 21.8 -7.1 17.9 35 45 A R E - B 0 170A 5 135,-2.2 135,-2.6 -2,-0.3 2,-0.3 -0.961 30.4 -86.0-141.2 161.3 23.0 -5.4 21.0 36 46 A A E + B 0 169A 15 -2,-0.3 133,-0.3 133,-0.2 3,-0.1 -0.488 33.2 176.0 -70.2 122.3 24.6 -2.2 22.2 37 47 A L E S- 0 0 5 131,-3.7 2,-0.3 1,-0.4 -1,-0.2 0.852 71.0 -18.4 -86.9 -47.7 28.3 -2.2 22.0 38 48 A Q E - B 0 168A 31 130,-1.3 130,-2.8 777,-0.0 2,-0.8 -0.984 55.3-122.8-160.1 148.9 28.7 1.4 23.1 39 49 A V E -cB 815 167A 2 775,-3.3 777,-0.6 -2,-0.3 128,-0.2 -0.889 25.6-175.5 -96.0 110.0 26.7 4.6 23.5 40 50 A V E - 0 0 14 126,-1.7 2,-0.3 -2,-0.8 127,-0.2 0.786 68.6 -1.3 -78.7 -23.3 28.6 7.1 21.4 41 51 A R E - B 0 166A 59 125,-1.7 125,-2.9 744,-0.1 2,-0.4 -0.942 60.6-173.9-165.3 140.8 26.4 10.1 22.4 42 52 A A E + B 0 165A 0 -36,-0.3 -36,-2.2 -2,-0.3 2,-0.3 -0.997 9.4 167.4-145.5 136.8 23.3 10.7 24.5 43 53 A R E -AB 5 164A 96 121,-1.7 121,-3.0 -2,-0.4 2,-0.3 -0.959 13.7-158.6-146.4 155.3 21.2 13.8 25.0 44 54 A K E -AB 4 163A 37 -40,-2.4 -40,-3.3 -2,-0.3 2,-0.3 -0.988 6.6-175.1-143.0 148.0 17.9 14.6 26.5 45 55 A Q E - B 0 162A 20 117,-2.1 117,-3.7 -2,-0.3 2,-0.4 -0.979 23.2-134.5-151.1 126.0 15.4 17.5 26.1 46 56 A I E - B 0 161A 110 -2,-0.3 2,-0.3 115,-0.2 115,-0.2 -0.679 35.9-176.3 -77.3 129.8 12.2 18.4 27.8 47 57 A V E - B 0 160A 17 113,-2.7 113,-2.5 -2,-0.4 2,-0.3 -0.940 15.7-167.2-129.6 157.6 9.7 19.3 25.1 48 58 A A E + B 0 159A 29 -2,-0.3 2,-0.3 111,-0.2 111,-0.2 -0.971 13.7 163.3-137.5 151.8 6.2 20.6 25.0 49 59 A G E - B 0 158A 0 109,-2.3 109,-2.8 -2,-0.3 2,-0.5 -0.936 33.6-114.0-154.8 178.0 3.7 20.9 22.2 50 60 A V E -DB 93 157A 21 43,-2.8 43,-2.9 -2,-0.3 2,-0.4 -0.983 22.3-150.5-125.8 119.5 0.0 21.3 21.5 51 61 A N E -DB 92 156A 8 105,-2.6 105,-1.8 -2,-0.5 2,-0.5 -0.728 6.4-160.2 -86.8 130.5 -2.0 18.6 19.8 52 62 A Y E -DB 91 155A 22 39,-2.5 39,-2.5 -2,-0.4 2,-0.7 -0.973 1.9-161.0-110.8 125.0 -5.0 19.7 17.7 53 63 A F E -DB 90 154A 2 101,-3.4 101,-2.3 -2,-0.5 2,-0.5 -0.942 16.4-178.4-107.3 108.4 -7.5 17.0 17.1 54 64 A L E -DB 89 153A 0 35,-3.2 35,-3.0 -2,-0.7 2,-0.6 -0.943 20.3-167.5-117.6 126.1 -9.7 17.9 14.1 55 65 A D E +DB 88 152A 1 97,-3.2 96,-2.3 -2,-0.5 97,-1.7 -0.949 29.2 172.0-107.9 120.2 -12.6 15.9 12.6 56 66 A V E -DB 87 150A 0 31,-3.1 31,-3.5 -2,-0.6 2,-0.5 -0.993 35.8-138.0-140.2 133.6 -13.3 17.5 9.3 57 67 A E E -DB 86 149A 28 92,-2.9 91,-2.9 -2,-0.4 92,-1.4 -0.795 28.2-158.2 -87.3 127.7 -15.4 16.9 6.2 58 68 A L E -DB 85 147A 2 27,-3.7 27,-2.4 -2,-0.5 2,-0.4 -0.877 4.4-160.4-106.0 145.8 -13.4 17.5 3.0 59 69 A G E -DB 84 146A 1 87,-2.7 87,-2.0 -2,-0.4 2,-0.4 -0.939 22.2-117.2-122.9 147.1 -14.9 18.3 -0.3 60 70 A R E - B 0 145A 21 23,-2.1 16,-2.6 -2,-0.4 85,-0.3 -0.686 33.6-148.7 -82.6 128.3 -13.3 17.9 -3.8 61 71 A T E -P 75 0B 0 83,-3.1 14,-0.3 -2,-0.4 83,-0.1 -0.575 20.9-120.5 -97.1 166.7 -13.0 21.3 -5.6 62 72 A T E S+ 0 0 54 12,-2.5 2,-0.4 -2,-0.2 13,-0.1 0.396 84.6 97.9 -82.2 -3.3 -13.1 22.1 -9.2 63 73 A a E S- 0 0 13 11,-0.3 81,-3.1 81,-0.3 -2,-0.2 -0.742 70.2-134.2 -90.5 138.3 -9.6 23.6 -9.1 64 74 A T E > - B 0 143A 39 -2,-0.4 3,-1.4 79,-0.3 79,-0.2 -0.434 28.5-108.3 -80.6 161.7 -6.6 21.6 -10.1 65 75 A K T 3 S+ 0 0 77 77,-2.0 78,-0.1 1,-0.3 -1,-0.1 0.678 113.6 68.0 -64.4 -16.4 -3.5 21.7 -8.0 66 76 A T T 3 S+ 0 0 131 76,-0.3 -1,-0.3 2,-0.0 77,-0.1 0.260 91.5 80.4 -86.6 11.6 -1.7 23.8 -10.6 67 77 A Q S < S- 0 0 82 -3,-1.4 3,-0.2 1,-0.1 -4,-0.0 -0.880 72.4-108.4-130.3 156.2 -3.9 26.9 -10.1 68 78 A P S S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 -0.052 84.8 35.7 -61.2 169.2 -4.4 29.9 -7.9 69 79 A N > + 0 0 127 1,-0.1 3,-0.6 2,-0.0 4,-0.1 0.811 61.5 153.6 52.1 48.4 -7.1 30.9 -5.4 70 80 A L G > + 0 0 34 -3,-0.2 3,-1.0 1,-0.2 -7,-0.1 0.733 56.3 73.5 -75.3 -25.3 -7.7 27.4 -4.0 71 81 A D G 3 S+ 0 0 122 1,-0.3 -1,-0.2 75,-0.0 -2,-0.0 0.813 111.5 25.1 -68.3 -26.2 -9.0 28.5 -0.6 72 82 A N G < S+ 0 0 115 -3,-0.6 -1,-0.3 2,-0.0 -2,-0.2 0.130 89.4 140.0-118.2 16.4 -12.4 29.7 -1.9 73 83 A a < - 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E 0 99A 16 5,-2.3 5,-1.3 -2,-0.4 3,-1.3 -0.845 5.9-176.9-122.6 89.5 5.4 23.3 18.7 95 105 A P G >45S+ 0 0 83 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.818 79.1 65.5 -58.5 -32.5 4.8 27.1 18.8 96 106 A W G 345S+ 0 0 175 1,-0.2 -47,-0.1 -48,-0.2 -2,-0.0 0.857 115.1 29.9 -58.7 -33.8 8.3 27.7 20.2 97 107 A Q G <45S- 0 0 122 -3,-1.3 -1,-0.2 2,-0.1 3,-0.1 0.338 106.5-122.2-107.9 6.0 9.8 26.4 17.0 98 108 A G T <<5 + 0 0 71 -4,-0.7 2,-0.2 -3,-0.6 -2,-0.1 0.671 67.9 127.8 63.6 19.5 7.0 27.5 14.6 99 109 A T E < -E 94 0A 62 -5,-1.3 -5,-2.3 2,-0.0 2,-0.3 -0.689 40.9-164.9-109.4 165.1 6.5 23.9 13.3 100 110 A M E -E 93 0A 38 -2,-0.2 2,-0.4 -7,-0.2 -7,-0.2 -0.986 4.4-167.5-140.8 144.7 3.6 21.5 12.8 101 111 A T E -E 92 0A 78 -9,-1.7 -9,-3.0 -2,-0.3 2,-0.9 -1.000 23.7-129.4-134.7 135.5 3.7 17.8 12.2 102 112 A L E +E 91 0A 40 -2,-0.4 -11,-0.2 -11,-0.2 3,-0.1 -0.771 29.7 175.7 -85.4 104.3 0.7 15.6 11.1 103 113 A S E + 0 0 51 -13,-2.2 2,-0.3 -2,-0.9 -1,-0.2 0.805 65.1 12.1 -79.5 -36.1 0.8 12.8 13.6 104 114 A K E +E 90 0A 35 -14,-1.4 -14,-2.5 2,-0.0 2,-0.3 -0.996 58.5 169.0-147.7 143.7 -2.3 11.0 12.5 105 115 A S E +E 89 0A 28 146,-0.5 2,-0.3 -2,-0.3 -16,-0.2 -0.933 6.6 161.1-155.7 120.2 -4.6 11.1 9.5 106 116 A T E -E 88 0A 34 -18,-1.4 -18,-2.5 -2,-0.3 2,-0.3 -0.970 14.2-167.2-137.9 149.7 -7.4 8.7 8.4 107 117 A b E -E 87 0A 56 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.955 7.5-169.5-137.9 144.5 -10.2 9.4 6.1 108 118 A Q E -E 86 0A 59 -22,-2.6 -22,-3.1 -2,-0.3 -2,-0.0 -0.977 36.4 -98.8-129.8 145.5 -13.5 7.6 5.3 109 119 A D E E 85 0A 140 -2,-0.3 -24,-0.3 -24,-0.2 -26,-0.0 -0.215 360.0 360.0 -60.9 155.3 -15.8 8.4 2.4 110 120 A A 0 0 81 -26,-1.5 -1,-0.2 -52,-0.1 -25,-0.1 -0.301 360.0 360.0 -66.0 360.0 -18.9 10.5 3.1 111 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 112 11 B G 0 0 128 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -16.2 -7.6 16.0 32.2 113 12 B G - 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