==== 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 17-NOV-98 1CQ4 . COMPND 2 MOLECULE: PROTEIN (SERINE PROTEINASE INHIBITOR 2); . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR Y.W.CHEN,K.R.STOTT . 60 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4094.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 40 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 11.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 15.0 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 . 1 1.7 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 . 5 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 15.0 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+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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 3 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 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 21 A K 0 0 138 0, 0.0 3,-0.1 0, 0.0 58,-0.0 0.000 360.0 360.0 360.0 125.8 7.4 -32.0 11.5 2 22 A T + 0 0 80 1,-0.2 58,-2.5 57,-0.1 2,-0.3 0.471 360.0 48.1-120.9 -8.1 7.1 -28.5 10.2 3 23 A E B -A 59 0A 90 56,-0.2 56,-0.2 3,-0.0 -1,-0.2 -0.990 51.9-161.1-143.5 150.8 3.6 -27.5 11.3 4 24 A W > + 0 0 0 54,-2.5 3,-1.9 -2,-0.3 4,-0.2 -0.513 21.7 159.7-130.6 70.0 1.4 -27.7 14.4 5 25 A P G > S+ 0 0 67 0, 0.0 3,-1.8 0, 0.0 -1,-0.1 0.850 72.0 70.2 -67.7 -20.8 -2.3 -27.3 13.5 6 26 A E G 3 S+ 0 0 92 1,-0.3 -2,-0.0 -3,-0.2 51,-0.0 0.637 90.6 62.9 -67.6 -13.3 -3.3 -28.9 16.8 7 27 A L G X + 0 0 6 -3,-1.9 3,-2.2 51,-0.1 47,-0.4 0.526 67.0 123.6 -93.4 -5.9 -2.1 -25.7 18.6 8 28 A V T < S+ 0 0 72 -3,-1.8 47,-0.2 1,-0.2 3,-0.1 -0.395 85.1 12.1 -56.3 130.1 -4.6 -23.3 17.1 9 29 A G T 3 S+ 0 0 47 45,-3.4 -1,-0.2 1,-0.3 2,-0.2 0.322 101.7 116.9 91.8 -20.1 -6.4 -21.7 20.1 10 30 A K S < S- 0 0 100 -3,-2.2 44,-3.1 1,-0.1 -1,-0.3 -0.516 70.1 -95.3 -77.8 166.7 -4.0 -23.0 22.8 11 31 A S B > -E 53 0B 23 42,-0.2 4,-2.3 -2,-0.2 42,-0.2 -0.245 31.2-110.0 -76.4 166.1 -1.9 -20.7 25.0 12 32 A V H > S+ 0 0 36 40,-1.1 4,-3.0 1,-0.2 5,-0.2 0.873 118.7 56.4 -58.8 -43.2 1.7 -19.8 24.4 13 33 A E H > S+ 0 0 156 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.920 110.2 42.6 -60.3 -44.3 2.8 -22.0 27.3 14 34 A E H > S+ 0 0 101 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.881 113.9 51.9 -70.6 -39.3 1.1 -25.1 25.9 15 35 A A H X S+ 0 0 0 -4,-2.3 4,-3.4 1,-0.2 5,-0.3 0.967 110.4 49.3 -57.1 -47.5 2.3 -24.4 22.3 16 36 A K H X S+ 0 0 93 -4,-3.0 4,-2.9 1,-0.2 5,-0.3 0.901 110.0 49.9 -62.9 -47.1 5.9 -24.0 23.6 17 37 A K H X S+ 0 0 142 -4,-1.9 4,-1.4 -5,-0.2 -1,-0.2 0.928 114.9 44.1 -58.4 -43.5 5.8 -27.3 25.6 18 38 A V H X S+ 0 0 38 -4,-1.9 4,-2.1 1,-0.2 5,-0.3 0.955 115.0 48.2 -67.2 -50.1 4.4 -29.2 22.6 19 39 A I H X S+ 0 0 0 -4,-3.4 4,-2.1 1,-0.2 -2,-0.2 0.907 111.3 48.7 -60.2 -45.2 6.9 -27.6 20.1 20 40 A L H < S+ 0 0 60 -4,-2.9 -1,-0.2 -5,-0.3 -2,-0.2 0.820 109.6 54.3 -68.4 -28.0 10.0 -28.2 22.3 21 41 A Q H < S+ 0 0 121 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.936 118.4 34.2 -67.1 -42.7 8.9 -31.8 22.7 22 42 A D H < S+ 0 0 76 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.653 135.5 24.9 -80.4 -28.1 8.7 -32.3 18.9 23 43 A K >< - 0 0 18 -4,-2.1 3,-2.4 -5,-0.3 -1,-0.2 -0.635 64.9-174.0-145.0 85.2 11.6 -30.0 18.1 24 44 A P T 3 S+ 0 0 103 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.770 85.6 51.3 -56.3 -30.9 14.1 -29.6 20.9 25 45 A E T 3 S+ 0 0 94 2,-0.1 -5,-0.1 18,-0.0 17,-0.0 0.319 78.9 139.1 -87.3 0.2 16.2 -26.9 19.1 26 46 A A < - 0 0 13 -3,-2.4 2,-0.7 -7,-0.2 17,-0.2 -0.288 45.0-150.6 -56.3 138.4 13.1 -24.7 18.3 27 47 A Q E -b 43 0A 87 15,-2.5 17,-2.0 2,-0.0 2,-0.4 -0.932 21.2-150.2-107.4 106.3 13.7 -21.0 18.8 28 48 A I E -b 44 0A 31 -2,-0.7 2,-0.4 15,-0.2 17,-0.2 -0.651 15.3-173.5 -92.0 122.4 10.2 -19.8 19.7 29 49 A I E -b 45 0A 68 15,-2.0 17,-3.2 -2,-0.4 2,-0.5 -0.980 9.6-153.8-114.4 137.4 9.3 -16.3 18.6 30 50 A V E +b 46 0A 67 -2,-0.4 17,-0.2 15,-0.2 15,-0.1 -0.958 22.5 164.5-119.7 117.7 6.0 -14.8 19.8 31 51 A L E -b 47 0A 39 15,-2.8 17,-2.4 -2,-0.5 2,-0.1 -0.961 40.2-103.1-129.0 153.2 4.4 -12.1 17.6 32 52 A P E > -b 48 0A 81 0, 0.0 3,-1.6 0, 0.0 17,-0.2 -0.361 51.4 -94.6 -62.1 150.1 1.0 -10.5 17.4 33 53 A V T 3 S+ 0 0 70 15,-2.1 3,-0.1 1,-0.3 15,-0.0 -0.287 113.4 35.8 -59.1 140.7 -1.1 -11.7 14.4 34 54 A G T 3 S+ 0 0 71 1,-0.3 2,-0.4 -3,-0.1 -1,-0.3 0.365 80.3 144.4 91.9 -1.7 -0.7 -9.3 11.4 35 55 A T < - 0 0 48 -3,-1.6 -1,-0.3 1,-0.1 2,-0.3 -0.546 52.0-125.6 -72.4 127.9 3.0 -8.6 12.2 36 56 A I 0 0 165 -2,-0.4 -1,-0.1 -3,-0.1 -3,-0.0 -0.538 360.0 360.0 -73.5 129.8 4.9 -8.2 8.9 37 57 A V 0 0 108 -2,-0.3 -1,-0.0 0, 0.0 0, 0.0 -0.595 360.0 360.0-115.4 360.0 7.9 -10.6 8.9 38 !* 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 39 61 B Y 0 0 192 0, 0.0 2,-0.6 0, 0.0 22,-0.1 0.000 360.0 360.0 360.0 104.9 13.7 -19.4 5.9 40 62 B R > - 0 0 139 3,-0.1 3,-1.6 1,-0.1 21,-0.9 -0.943 360.0-156.5-114.3 109.6 15.3 -20.5 9.2 41 63 B I T 3 S+ 0 0 110 -2,-0.6 -1,-0.1 1,-0.3 19,-0.0 0.626 89.9 49.7 -64.3 -19.2 14.7 -24.2 10.0 42 64 B D T 3 S+ 0 0 56 18,-0.1 -15,-2.5 -16,-0.1 2,-0.4 0.487 93.6 90.5 -95.0 -11.7 15.2 -23.9 13.7 43 65 B R E < -b 27 0A 55 -3,-1.6 18,-2.3 -17,-0.2 2,-0.4 -0.760 50.1-173.5 -87.4 144.2 12.8 -21.0 14.2 44 66 B V E -bC 28 60A 0 -17,-2.0 -15,-2.0 -2,-0.4 2,-0.4 -0.957 12.4-153.4-136.5 114.5 9.0 -21.4 15.0 45 67 B R E -bC 29 59A 52 14,-0.9 14,-0.6 -2,-0.4 2,-0.5 -0.706 1.6-156.3 -84.9 138.8 7.0 -18.2 15.0 46 68 B L E -b 30 0A 0 -17,-3.2 -15,-2.8 -2,-0.4 2,-0.6 -0.980 5.2-155.4-116.0 116.7 3.8 -18.2 17.2 47 69 B F E -b 31 0A 32 -2,-0.5 8,-2.9 9,-0.3 9,-0.9 -0.897 22.6-165.9 -96.2 115.6 1.2 -15.6 15.9 48 70 B V E -bD 32 54A 9 -17,-2.4 -15,-2.1 -2,-0.6 6,-0.2 -0.748 13.8-134.8-112.7 153.2 -0.9 -14.8 19.0 49 71 B D > - 0 0 65 4,-2.6 3,-2.2 -2,-0.3 -1,-0.1 -0.243 49.7 -74.0 -88.8-162.3 -4.2 -13.0 19.5 50 72 B K T 3 S+ 0 0 203 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.756 133.6 46.2 -71.3 -20.0 -5.1 -10.4 22.2 51 73 B L T 3 S- 0 0 129 2,-0.1 -1,-0.3 -40,-0.0 3,-0.1 0.016 120.4-106.2-100.7 9.1 -5.2 -13.0 25.0 52 74 B D S < S+ 0 0 93 -3,-2.2 -40,-1.1 1,-0.2 2,-0.3 0.822 74.2 140.5 64.8 32.2 -1.9 -14.6 23.9 53 75 B N B -E 11 0B 48 -42,-0.2 -4,-2.6 -41,-0.1 2,-0.3 -0.774 64.7 -93.6 -99.7 150.4 -3.5 -17.7 22.4 54 76 B I B +D 48 0A 2 -44,-3.1 -45,-3.4 -47,-0.4 -6,-0.2 -0.536 42.0 179.6 -68.0 125.4 -2.2 -19.2 19.1 55 77 B A + 0 0 44 -8,-2.9 2,-0.3 -2,-0.3 -7,-0.2 0.550 62.2 31.8-103.4 -20.0 -4.2 -17.7 16.3 56 78 B Q S S- 0 0 73 -9,-0.9 -9,-0.3 -49,-0.1 -1,-0.1 -0.984 97.8 -82.4-136.0 155.7 -2.7 -19.3 13.3 57 79 B V - 0 0 34 -2,-0.3 2,-0.1 1,-0.1 -2,-0.0 -0.343 49.8-124.5 -61.9 120.7 -1.1 -22.7 12.6 58 80 B P - 0 0 2 0, 0.0 -54,-2.5 0, 0.0 2,-0.3 -0.443 35.0-178.5 -63.7 135.4 2.6 -22.6 13.8 59 81 B R E -AC 3 45A 136 -14,-0.6 -14,-0.9 -56,-0.2 -56,-0.2 -0.986 31.6-104.1-139.6 149.3 5.1 -23.5 11.1 60 82 B V E C 0 44A 12 -58,-2.5 -16,-0.2 -2,-0.3 -19,-0.1 -0.422 360.0 360.0 -65.7 150.0 8.9 -23.8 11.0 61 83 B G 0 0 7 -18,-2.3 -16,-0.2 -21,-0.9 -2,-0.1 -0.615 360.0 360.0 149.1 360.0 10.6 -20.9 9.2