==== 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/HYDROLASE INHIBITOR 16-MAR-04 1SP4 . COMPND 2 MOLECULE: CATHEPSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR I.STERN,N.SCHASCHKE,L.MORODER,D.TURK . 254 3 7 6 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11294.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 18.9 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 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 22 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 1 0 0 1 0 0 1 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 6 1 0 0 1 1 1 1 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 1 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 L 0 0 107 0, 0.0 4,-0.1 0, 0.0 162,-0.1 0.000 360.0 360.0 360.0 139.2 16.2 -11.1 74.1 2 2 A P - 0 0 54 0, 0.0 3,-0.0 0, 0.0 0, 0.0 -0.191 360.0-120.1 -60.3 153.0 19.7 -12.5 73.4 3 3 A E S S+ 0 0 145 1,-0.1 2,-0.3 206,-0.0 0, 0.0 0.829 97.9 28.2 -65.1 -37.9 22.7 -11.0 75.3 4 4 A S + 0 0 60 204,-0.1 2,-0.3 2,-0.0 204,-0.2 -0.897 64.2 175.4-121.8 159.5 24.2 -9.9 72.0 5 5 A F E -A 207 0A 8 202,-2.5 202,-2.1 -2,-0.3 2,-0.5 -0.857 8.7-175.4-168.4 125.9 22.9 -8.9 68.6 6 6 A D E >> -A 206 0A 26 -2,-0.3 4,-1.8 200,-0.2 3,-0.8 -0.961 15.4-155.0-128.9 113.1 24.6 -7.5 65.5 7 7 A A H 3> S+ 0 0 0 198,-2.5 4,-1.9 -2,-0.5 -1,-0.1 0.818 92.6 63.3 -59.2 -28.7 22.2 -6.6 62.6 8 8 A R H 34 S+ 0 0 61 1,-0.2 -1,-0.2 197,-0.2 6,-0.2 0.883 109.2 39.0 -63.0 -43.1 25.0 -7.1 60.1 9 9 A E H <4 S+ 0 0 147 -3,-0.8 -1,-0.2 1,-0.2 -2,-0.2 0.775 113.6 55.3 -76.0 -34.7 25.2 -10.8 60.9 10 10 A Q H < S+ 0 0 112 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.764 116.1 33.6 -72.6 -30.5 21.4 -11.3 61.3 11 11 A W >< + 0 0 55 -4,-1.9 3,-2.0 -5,-0.2 -1,-0.2 -0.613 68.2 166.0-123.0 71.4 20.4 -10.0 57.9 12 12 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.662 71.4 66.0 -60.1 -17.3 23.3 -11.1 55.7 13 13 A N T 3 S+ 0 0 148 1,-0.2 -3,-0.0 -3,-0.1 -2,-0.0 0.379 89.1 75.0 -85.0 6.9 21.3 -10.3 52.5 14 14 A a X + 0 0 8 -3,-2.0 3,-1.9 -6,-0.2 4,-0.3 -0.665 54.9 176.8-126.8 81.4 21.2 -6.6 53.4 15 15 A P G >> S+ 0 0 71 0, 0.0 3,-1.0 0, 0.0 4,-0.6 0.649 72.6 73.5 -52.2 -31.2 24.7 -5.0 52.6 16 16 A T G >4 S+ 0 0 5 1,-0.2 3,-1.2 2,-0.2 24,-0.2 0.855 85.3 67.4 -58.7 -29.8 23.6 -1.5 53.5 17 17 A I G <4 S+ 0 0 0 -3,-1.9 -1,-0.2 1,-0.3 -9,-0.2 0.853 103.8 43.6 -58.7 -34.2 23.6 -2.6 57.2 18 18 A K G <4 S+ 0 0 113 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.518 94.0 108.8 -85.1 -11.9 27.4 -2.9 57.0 19 19 A E << - 0 0 33 -3,-1.2 2,-0.5 -4,-0.6 -3,-0.0 -0.439 51.1-160.2 -75.2 141.6 27.9 0.3 55.1 20 20 A I - 0 0 17 -2,-0.2 204,-0.2 201,-0.0 2,-0.1 -0.978 13.0-162.6-118.7 131.2 29.5 3.5 56.6 21 21 A R - 0 0 10 -2,-0.5 202,-2.2 199,-0.4 2,-0.4 -0.419 15.1-127.2-104.4 179.5 28.8 6.8 54.8 22 22 A D B -I 222 0B 14 200,-0.2 200,-0.2 -2,-0.1 73,-0.2 -0.952 7.5-163.5-133.7 114.4 30.5 10.2 55.0 23 23 A Q - 0 0 14 198,-2.5 5,-0.2 -2,-0.4 199,-0.1 0.582 32.5-152.8 -72.7 -11.8 28.4 13.3 55.7 24 24 A G - 0 0 2 197,-0.2 2,-1.9 1,-0.2 99,-0.2 -0.162 53.1 -26.6 69.6-166.2 31.1 15.6 54.5 25 25 A S S S+ 0 0 24 82,-0.6 99,-1.2 97,-0.1 2,-0.3 -0.549 112.5 93.0 -83.7 76.8 31.5 19.2 55.8 26 26 A b S S- 0 0 4 -2,-1.9 2,-2.0 97,-0.4 3,-0.2 -0.959 80.9-119.5-166.0 136.6 27.8 19.7 56.7 27 27 A G B +j 73 0C 2 45,-1.8 47,-0.7 -2,-0.3 3,-0.3 -0.291 68.9 127.5 -78.7 57.6 25.7 19.2 59.8 28 28 A S >> + 0 0 0 -2,-2.0 4,-2.1 -5,-0.2 3,-1.2 0.154 21.8 120.2-100.1 20.6 23.5 16.6 58.1 29 29 A C H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 5,-0.3 0.907 73.1 58.9 -48.7 -41.8 23.9 13.9 60.8 30 30 A W H 3> S+ 0 0 2 -3,-0.3 4,-1.1 1,-0.2 -1,-0.3 0.853 108.3 43.7 -57.1 -37.7 20.2 14.0 61.3 31 31 A A H <> S+ 0 0 0 -3,-1.2 4,-2.7 2,-0.2 5,-0.2 0.850 113.1 51.6 -77.8 -35.3 19.6 13.0 57.6 32 32 A F H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 5,-0.3 0.909 105.3 52.5 -70.6 -41.2 22.2 10.4 57.5 33 33 A G H X S+ 0 0 2 -4,-2.6 4,-1.6 -5,-0.2 -1,-0.2 0.923 115.6 45.3 -61.1 -40.7 21.0 8.5 60.6 34 34 A A H X S+ 0 0 0 -4,-1.1 4,-2.8 -5,-0.3 5,-0.2 0.979 113.6 43.5 -66.4 -58.9 17.6 8.4 59.0 35 35 A V H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 20,-0.4 0.835 113.3 53.6 -61.6 -31.1 18.4 7.4 55.3 36 36 A E H X S+ 0 0 10 -4,-2.3 4,-2.1 -5,-0.2 -1,-0.2 0.946 113.5 40.6 -68.8 -47.5 20.9 4.7 56.5 37 37 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 -5,-0.3 -2,-0.2 0.862 113.6 55.1 -70.6 -31.6 18.3 3.1 58.8 38 38 A I H X S+ 0 0 0 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.928 107.4 50.1 -68.1 -35.8 15.6 3.5 56.1 39 39 A S H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.2 14,-0.3 0.937 110.8 49.2 -66.2 -43.5 17.8 1.7 53.6 40 40 A D H X S+ 0 0 1 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.944 113.4 47.5 -60.5 -44.9 18.4 -1.1 56.1 41 41 A R H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.824 105.8 55.1 -67.8 -33.0 14.7 -1.4 56.7 42 42 A I H < S+ 0 0 10 -4,-2.3 9,-0.2 2,-0.2 -1,-0.2 0.949 114.0 44.2 -66.1 -40.5 13.6 -1.3 53.0 43 43 A a H >< S+ 0 0 15 -4,-2.0 3,-0.8 -5,-0.2 -2,-0.2 0.944 112.5 50.2 -67.7 -45.4 15.9 -4.3 52.5 44 44 A I H 3< S+ 0 0 25 -4,-2.7 2,-0.5 1,-0.3 -1,-0.2 0.872 116.0 42.1 -63.4 -37.9 14.8 -6.2 55.7 45 45 A H T 3< S+ 0 0 52 -4,-2.2 2,-2.2 -5,-0.2 -1,-0.3 -0.476 70.4 166.5-109.1 65.1 11.1 -5.8 54.9 46 46 A S < - 0 0 54 -3,-0.8 -3,-0.1 -2,-0.5 -1,-0.1 -0.295 59.4 -68.3 -79.5 58.4 11.2 -6.6 51.1 47 47 A N 0 0 82 -2,-2.2 -1,-0.2 -5,-0.1 206,-0.0 0.538 360.0 360.0 69.7 149.5 7.4 -7.1 51.0 48 48 A G 0 0 114 -3,-0.1 -3,-0.0 0, 0.0 -2,-0.0 -0.428 360.0 360.0 147.5 360.0 4.5 -9.3 52.0 49 !* 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 50 49 B R 0 0 210 0, 0.0 2,-0.3 0, 0.0 -7,-0.1 0.000 360.0 360.0 360.0 -14.6 12.3 -6.5 45.9 51 50 B V + 0 0 32 -9,-0.2 2,-0.6 -8,-0.2 -6,-0.1 -0.793 360.0 162.5-154.5 107.0 14.4 -3.5 47.0 52 51 B N + 0 0 85 -2,-0.3 2,-0.4 -9,-0.0 -12,-0.1 -0.899 38.6 164.4-115.8 91.9 18.0 -3.3 48.3 53 52 B V - 0 0 17 -2,-0.6 2,-1.1 -14,-0.3 -10,-0.2 -0.921 46.8-130.5-121.2 144.6 18.5 0.4 47.7 54 53 B E - 0 0 48 -2,-0.4 38,-3.3 -14,-0.0 2,-0.2 -0.774 36.8-140.5 -85.9 98.9 20.9 3.1 48.8 55 54 B V B -K 91 0D 1 -2,-1.1 2,-0.4 -20,-0.4 36,-0.3 -0.470 22.5-106.2 -66.2 136.5 18.4 5.7 50.0 56 55 B S > - 0 0 0 34,-2.9 4,-1.1 1,-0.2 34,-0.1 -0.501 27.2-172.8 -71.7 121.2 19.5 9.2 49.0 57 56 B A H > S+ 0 0 3 -2,-0.4 4,-2.7 35,-0.3 5,-0.2 0.763 89.1 62.3 -74.5 -28.6 20.9 11.4 51.8 58 57 B E H > S+ 0 0 11 44,-0.6 4,-2.5 1,-0.2 5,-0.3 0.913 101.1 49.3 -62.9 -45.1 20.9 14.3 49.2 59 58 B D H > S+ 0 0 0 43,-0.4 4,-1.9 2,-0.2 5,-0.3 0.897 114.7 44.2 -63.1 -41.9 17.1 14.1 48.7 60 59 B M H X S+ 0 0 0 -4,-1.1 4,-1.3 1,-0.2 5,-0.3 0.940 116.4 46.3 -68.9 -48.4 16.4 14.2 52.5 61 60 B L H < S+ 0 0 4 -4,-2.7 4,-0.3 1,-0.2 -2,-0.2 0.865 122.0 33.0 -63.7 -44.0 18.9 16.9 53.3 62 61 B T H < S+ 0 0 15 -4,-2.5 67,-0.2 -5,-0.2 -1,-0.2 0.786 123.8 35.8 -89.1 -33.2 18.0 19.3 50.4 63 62 B c H < S+ 0 0 19 -4,-1.9 -3,-0.2 -5,-0.3 -2,-0.1 0.614 93.2 79.1-101.1 -13.1 14.2 18.9 49.9 64 63 B d S >< S+ 0 0 16 -4,-1.3 3,-0.6 -5,-0.3 2,-0.1 0.957 70.3 179.0 -61.9 -44.0 12.7 18.3 53.4 65 64 B G G >> - 0 0 44 -4,-0.3 3,-1.8 -5,-0.3 4,-0.5 -0.485 53.1 -9.4 83.0-152.7 12.7 21.9 54.4 66 65 B G G >4 S+ 0 0 67 1,-0.3 3,-1.2 2,-0.2 -1,-0.2 0.791 123.6 68.0 -58.0 -27.3 11.4 23.4 57.7 67 66 B E G <4 S+ 0 0 96 -3,-0.6 -1,-0.3 1,-0.3 -2,-0.1 0.783 107.4 38.8 -67.5 -24.9 9.8 20.2 58.8 68 67 B d G <4 S- 0 0 1 -3,-1.8 8,-2.5 1,-0.3 2,-0.5 0.397 117.4-114.1-101.6 -4.1 13.2 18.6 59.2 69 68 B G B << -L 75 0E 16 -3,-1.2 -1,-0.3 -4,-0.5 6,-0.2 -0.917 62.9 -24.5 113.9-122.5 14.9 21.6 60.6 70 69 B D > - 0 0 98 4,-2.5 3,-2.6 -2,-0.5 5,-0.1 -0.290 66.2-125.3-137.3 55.5 17.7 23.5 58.8 71 70 B G T > S+ 0 0 11 1,-0.3 3,-1.2 -6,-0.3 -1,-0.3 -0.171 94.0 5.9 49.2-126.3 19.7 21.5 56.3 72 71 B b T 3 S+ 0 0 0 1,-0.3 -45,-1.8 52,-0.1 -1,-0.3 0.496 125.1 68.8 -66.5 -6.0 23.5 21.6 57.0 73 72 B N B < S-j 27 0C 101 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.142 117.5 -90.4 -98.6 20.8 22.8 23.6 60.2 74 73 B G < - 0 0 2 -3,-1.2 -4,-2.5 -47,-0.7 -1,-0.3 -0.011 49.3-167.7 93.7 161.5 21.2 20.5 61.9 75 74 B G B -L 69 0E 0 -6,-0.2 -6,-0.3 -5,-0.1 -7,-0.1 -0.868 27.9 -63.6-162.1-160.6 17.7 19.1 62.1 76 75 B F >> - 0 0 65 -8,-2.5 4,-1.9 -2,-0.2 3,-0.6 -0.890 23.4-153.8-116.9 118.5 15.1 16.8 63.6 77 76 B P H 3> S+ 0 0 2 0, 0.0 4,-1.7 0, 0.0 5,-0.2 0.868 99.4 47.7 -52.7 -50.9 15.3 13.0 63.3 78 77 B S H 3> S+ 0 0 55 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.857 107.5 58.1 -64.1 -29.5 11.6 12.4 63.7 79 78 B G H <> S+ 0 0 2 -3,-0.6 4,-1.9 1,-0.2 -1,-0.2 0.934 104.4 52.2 -64.3 -38.0 11.0 15.1 61.1 80 79 B A H X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -2,-0.2 0.910 108.1 48.4 -66.5 -43.5 13.2 13.1 58.6 81 80 B W H X S+ 0 0 0 -4,-1.7 4,-1.2 1,-0.2 -1,-0.2 0.857 109.4 55.7 -65.3 -33.0 11.2 9.9 59.1 82 81 B N H X S+ 0 0 50 -4,-1.9 4,-1.8 1,-0.2 3,-0.3 0.896 104.0 53.2 -63.7 -39.6 8.0 12.0 58.6 83 82 B F H X>S+ 0 0 12 -4,-1.9 4,-2.8 1,-0.2 5,-1.5 0.910 103.5 57.1 -62.6 -42.4 9.4 13.2 55.2 84 83 B W H <5S+ 0 0 0 -4,-1.8 64,-1.5 1,-0.2 -1,-0.2 0.840 111.2 43.4 -55.8 -35.7 9.9 9.6 54.1 85 84 B T H <5S+ 0 0 31 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.737 121.6 38.0 -83.6 -28.3 6.2 8.9 54.7 86 85 B K H <5S+ 0 0 145 -4,-1.8 -2,-0.2 -5,-0.1 -3,-0.2 0.925 137.6 7.4 -88.9 -49.8 4.9 12.1 53.2 87 86 B K T <5S- 0 0 126 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.1 0.576 93.7-140.1-109.7 -14.4 7.1 12.7 50.1 88 87 B G < - 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0 0 71 -5,-0.3 -6,-2.8 38,-0.0 -1,-0.2 -0.915 50.0 -14.3-105.3 123.6 24.8 5.3 41.9 100 99 B G S S- 0 0 10 -2,-0.5 34,-0.4 -8,-0.2 -8,-0.2 -0.084 95.1 -54.3 84.6 179.4 21.1 6.1 42.0 101 100 B e S S+ 0 0 0 1,-0.2 33,-1.8 -10,-0.2 -9,-0.2 0.915 125.3 15.9 -65.0 -47.8 18.9 9.1 41.3 102 101 B R S S- 0 0 16 -11,-2.6 -44,-0.6 31,-0.2 -43,-0.4 -0.706 73.1-166.5-137.0 84.5 20.6 11.6 43.6 103 102 B P - 0 0 25 0, 0.0 -9,-0.2 0, 0.0 -8,-0.1 -0.254 43.9 -81.8 -61.5 162.2 24.1 10.7 44.9 104 103 B Y - 0 0 10 -11,-2.7 -8,-0.6 1,-0.1 -7,-0.1 -0.384 38.6-161.7 -68.9 132.3 25.5 12.8 47.7 105 104 B S + 0 0 59 -10,-0.1 -1,-0.1 -2,-0.1 -11,-0.0 0.395 61.7 89.1 -97.9 2.4 27.0 16.1 46.4 106 105 B I S S- 0 0 20 -84,-0.1 -11,-0.2 21,-0.0 -84,-0.1 -0.903 81.6-117.6-103.9 122.2 29.2 17.1 49.4 107 106 B P - 0 0 69 0, 0.0 -82,-0.6 0, 0.0 2,-0.1 -0.226 27.7-108.2 -58.3 147.3 32.8 15.7 49.2 108 107 B P + 0 0 36 0, 0.0 2,-0.2 0, 0.0 114,-0.0 -0.376 44.4 177.1 -72.5 151.7 34.1 13.3 51.9 109 108 B f - 0 0 5 8,-0.1 2,-0.6 -2,-0.1 -85,-0.1 -0.851 38.0 -74.5-148.3 178.9 36.7 14.6 54.3 110 109 B E B -n 119 0G 10 8,-2.4 10,-2.1 -2,-0.2 2,-0.9 -0.765 40.4-155.2 -85.9 115.5 38.8 13.8 57.4 111 110 B H S S- 0 0 10 -2,-0.6 3,-0.1 111,-0.4 111,-0.1 -0.819 70.7 -41.2 -97.2 95.5 36.6 13.8 60.5 112 111 B H S S+ 0 0 95 -2,-0.9 2,-0.3 1,-0.2 -1,-0.2 0.785 123.6 84.0 60.5 27.8 38.8 14.6 63.5 113 112 B V S S- 0 0 30 113,-0.1 2,-0.5 70,-0.0 -1,-0.2 -0.916 82.6-103.2-146.3 171.5 41.5 12.3 62.2 114 113 B N + 0 0 173 -2,-0.3 2,-0.2 111,-0.1 -3,-0.1 -0.899 56.2 133.3-105.4 127.5 44.5 12.4 59.8 115 114 B G - 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