==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE PROTEASE INHIBITOR 14-MAY-93 1COA . COMPND 2 MOLECULE: CHYMOTRYPSIN INHIBITOR 2; . SOURCE 2 ORGANISM_SCIENTIFIC: HORDEUM VULGARE; . AUTHOR S.E.JACKSON,M.MORACCI,N.ELMASRY,C.M.JOHNSON,A.R.FERSHT . 64 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4509.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 41 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 10.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 14.1 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 1.6 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 . 6 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 9 14.1 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 20 I M 0 0 162 0, 0.0 2,-0.3 0, 0.0 23,-0.1 0.000 360.0 360.0 360.0 129.0 -10.6 34.3 8.2 2 21 I K - 0 0 76 21,-0.4 3,-0.1 1,-0.1 60,-0.0 -0.671 360.0-177.1-100.0 157.9 -7.6 32.4 8.3 3 22 I T + 0 0 72 -2,-0.3 60,-1.5 1,-0.2 2,-0.3 0.447 67.3 47.8-130.3 -6.9 -7.3 28.9 6.6 4 23 I E B -A 62 0A 86 58,-0.2 -1,-0.2 3,-0.0 58,-0.2 -0.984 51.9-161.6-144.3 152.9 -3.7 28.0 7.6 5 24 I W > + 0 0 0 56,-1.9 3,-2.1 -2,-0.3 4,-0.2 -0.642 21.4 160.9-128.7 70.6 -1.4 28.0 10.7 6 25 I P G > S+ 0 0 67 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.787 75.2 65.3 -58.8 -31.3 2.2 27.8 9.5 7 26 I E G 3 S+ 0 0 88 1,-0.2 53,-0.0 -3,-0.1 -2,-0.0 0.424 90.2 67.4 -75.7 2.2 3.3 29.1 12.8 8 27 I L G X + 0 0 6 -3,-2.1 3,-2.1 53,-0.1 49,-0.4 0.515 64.5 119.0-101.1 -7.9 2.0 25.9 14.5 9 28 I V T < S+ 0 0 66 -3,-1.2 49,-0.2 1,-0.3 3,-0.1 -0.475 85.6 16.1 -57.0 128.4 4.5 23.3 13.0 10 29 I G T 3 S+ 0 0 48 47,-3.5 -1,-0.3 1,-0.3 2,-0.2 0.207 99.7 117.1 90.5 -11.6 6.4 21.8 16.0 11 30 I K S < S- 0 0 99 -3,-2.1 46,-3.3 46,-0.1 -1,-0.3 -0.539 70.4-101.1 -88.1 161.2 3.9 23.0 18.6 12 31 I S B > -E 56 0B 46 44,-0.3 4,-2.4 -2,-0.2 44,-0.2 -0.232 29.7-109.9 -70.0 166.9 1.9 20.5 20.8 13 32 I V H > S+ 0 0 24 42,-1.2 4,-2.2 2,-0.2 5,-0.1 0.849 116.1 56.9 -65.8 -35.0 -1.8 19.6 20.1 14 33 I E H > S+ 0 0 141 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.932 112.7 37.8 -66.3 -41.3 -2.8 21.6 23.3 15 34 I E H > S+ 0 0 124 1,-0.2 4,-1.7 2,-0.2 5,-0.2 0.900 113.4 54.9 -88.7 -21.1 -1.3 24.7 22.3 16 35 I A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.907 108.5 54.6 -59.9 -35.9 -2.2 24.3 18.5 17 36 I K H X S+ 0 0 98 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.867 104.6 50.9 -61.3 -43.2 -5.9 23.9 19.8 18 37 I K H X S+ 0 0 94 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.901 112.6 46.3 -64.6 -43.2 -5.8 27.1 21.7 19 38 I V H X S+ 0 0 43 -4,-1.7 4,-2.6 2,-0.2 5,-0.2 0.958 113.5 47.3 -65.3 -53.6 -4.5 29.1 18.7 20 39 I I H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.914 112.3 49.5 -57.7 -43.7 -7.0 27.7 16.2 21 40 I L H < S+ 0 0 77 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.760 107.9 55.3 -68.3 -29.5 -9.9 28.2 18.5 22 41 I Q H < S+ 0 0 157 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.951 120.3 31.1 -67.1 -44.3 -8.8 31.8 19.1 23 42 I D H < S+ 0 0 65 -4,-2.6 -21,-0.4 1,-0.2 -2,-0.2 0.661 131.7 32.2 -82.0 -22.1 -8.9 32.3 15.4 24 43 I K >< - 0 0 5 -4,-2.4 3,-1.6 -5,-0.2 -1,-0.2 -0.743 64.8-174.6-143.1 85.9 -11.7 30.0 14.4 25 44 I P T 3 S+ 0 0 102 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.695 83.2 45.7 -56.9 -29.2 -14.2 29.7 17.0 26 45 I E T 3 S+ 0 0 92 2,-0.1 -5,-0.1 20,-0.0 19,-0.0 0.197 82.4 143.1 -99.0 13.8 -16.4 26.9 15.4 27 46 I A < - 0 0 9 -3,-1.6 2,-0.6 -7,-0.1 19,-0.2 -0.312 42.6-152.8 -57.3 137.5 -13.4 24.8 14.5 28 47 I Q E -b 46 0A 109 17,-2.1 19,-2.5 2,-0.0 2,-0.5 -0.980 20.3-151.7-110.5 104.8 -13.8 21.0 14.8 29 48 I I E -b 47 0A 35 -2,-0.6 2,-0.4 17,-0.2 19,-0.2 -0.776 12.7-170.3 -87.8 122.9 -10.2 19.9 15.4 30 49 I I E -b 48 0A 71 17,-2.0 19,-3.8 -2,-0.5 2,-0.6 -0.935 8.8-152.6-115.5 126.5 -9.3 16.3 14.2 31 50 I V E +b 49 0A 67 -2,-0.4 19,-0.2 17,-0.2 17,-0.1 -0.900 22.1 168.0-107.4 112.2 -5.9 14.8 15.3 32 51 I L E -b 50 0A 38 17,-2.8 19,-2.0 -2,-0.6 3,-0.1 -0.952 38.0-108.3-125.8 143.9 -4.3 12.3 12.9 33 52 I P E > -b 51 0A 82 0, 0.0 3,-1.7 0, 0.0 19,-0.2 -0.279 50.1 -93.9 -66.4 145.7 -0.9 10.7 12.7 34 53 I V T 3 S+ 0 0 70 17,-2.5 3,-0.1 1,-0.2 15,-0.0 -0.516 112.1 39.8 -57.1 142.3 1.1 11.9 9.8 35 54 I G T 3 S+ 0 0 69 1,-0.3 2,-0.3 -2,-0.1 -1,-0.2 0.212 77.3 135.5 100.3 -13.0 0.7 9.5 6.8 36 55 I T < - 0 0 58 -3,-1.7 2,-0.5 1,-0.1 -1,-0.3 -0.510 51.8-134.6 -70.5 131.6 -3.0 8.8 7.2 37 56 I I - 0 0 163 -2,-0.3 2,-0.3 -3,-0.1 -1,-0.1 -0.759 22.3-154.6 -89.7 127.5 -4.9 9.0 3.9 38 57 I V - 0 0 60 -2,-0.5 2,-0.2 1,-0.0 0, 0.0 -0.709 20.1-108.8-102.5 154.4 -8.1 10.9 4.2 39 58 I T - 0 0 101 -2,-0.3 2,-2.0 1,-0.1 -1,-0.0 -0.582 41.8-106.9 -78.6 142.6 -11.3 10.6 2.1 40 59 I M S S+ 0 0 195 -2,-0.2 2,-0.4 2,-0.0 -1,-0.1 -0.514 70.4 133.9 -80.1 82.6 -11.7 13.7 -0.2 41 60 I E - 0 0 102 -2,-2.0 2,-0.5 2,-0.0 -2,-0.1 -0.966 46.6-141.1-132.5 112.8 -14.6 15.5 1.6 42 61 I Y + 0 0 167 -2,-0.4 2,-0.5 22,-0.2 22,-0.1 -0.607 20.9 177.3 -82.6 120.4 -14.3 19.2 2.2 43 62 I R > - 0 0 133 -2,-0.5 3,-1.2 3,-0.1 21,-0.7 -0.970 18.2-159.6-126.0 121.9 -15.5 20.8 5.6 44 63 I I T 3 S+ 0 0 100 -2,-0.5 -1,-0.1 1,-0.3 19,-0.0 0.703 93.5 50.7 -68.0 -22.8 -15.0 24.4 6.2 45 64 I D T 3 S+ 0 0 38 -18,-0.1 -17,-2.1 18,-0.1 2,-0.4 0.563 94.3 95.8 -95.1 -6.7 -15.4 24.1 9.9 46 65 I R E < -b 28 0A 35 -3,-1.2 18,-2.6 -19,-0.2 2,-0.4 -0.703 47.7-174.1 -93.0 141.3 -12.8 21.3 10.2 47 66 I V E -bC 29 63A 0 -19,-2.5 -17,-2.0 -2,-0.4 2,-0.4 -0.954 11.9-157.5-133.1 110.8 -9.1 21.7 11.0 48 67 I R E -bC 30 62A 52 14,-0.9 14,-0.6 -2,-0.4 2,-0.5 -0.743 0.6-156.9 -91.5 134.3 -7.0 18.5 10.8 49 68 I L E -b 31 0A 0 -19,-3.8 -17,-2.8 -2,-0.4 2,-0.6 -0.977 2.5-156.7-108.1 121.2 -3.8 18.3 12.8 50 69 I F E -b 32 0A 30 -2,-0.5 8,-3.0 9,-0.2 9,-0.9 -0.873 25.1-168.3-100.9 111.2 -1.2 15.7 11.4 51 70 I V E -bD 33 57A 8 -19,-2.0 -17,-2.5 -2,-0.6 6,-0.2 -0.668 18.1-132.9-105.8 154.9 1.1 14.9 14.4 52 71 I D > - 0 0 66 4,-2.1 3,-2.5 -2,-0.2 -1,-0.1 -0.166 50.0 -77.9 -91.4-174.9 4.3 13.1 15.0 53 72 I K T 3 S+ 0 0 202 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.667 134.0 51.9 -61.1 -17.6 5.0 10.4 17.7 54 73 I L T 3 S- 0 0 129 2,-0.2 -1,-0.3 -42,-0.0 3,-0.1 0.280 119.0-112.6-102.8 14.2 5.3 13.0 20.3 55 74 I D < + 0 0 94 -3,-2.5 -42,-1.2 1,-0.2 2,-0.4 0.828 69.8 143.6 56.1 39.5 1.9 14.5 19.3 56 75 I N B -E 12 0B 48 -44,-0.2 -4,-2.1 -43,-0.1 -44,-0.3 -0.889 64.6 -97.4-103.1 144.8 3.6 17.7 18.0 57 76 I V B -D 51 0A 2 -46,-3.3 -47,-3.5 -2,-0.4 -6,-0.3 -0.440 41.9-175.7 -63.2 122.4 2.0 19.3 14.9 58 77 I A + 0 0 43 -8,-3.0 2,-0.3 -2,-0.2 -7,-0.2 0.641 60.7 28.2 -99.4 -22.4 4.2 18.0 12.0 59 78 I E S S- 0 0 91 -9,-0.9 -9,-0.2 -51,-0.1 -49,-0.1 -0.858 98.5 -73.6-137.3 172.7 2.7 19.8 9.1 60 79 I V - 0 0 40 -2,-0.3 2,-0.2 1,-0.1 -2,-0.0 -0.585 48.5-130.6 -68.6 114.0 0.9 23.1 8.4 61 80 I P + 0 0 4 0, 0.0 -56,-1.9 0, 0.0 2,-0.3 -0.362 32.8 176.3 -67.1 136.8 -2.7 22.9 9.7 62 81 I R E -AC 4 48A 137 -14,-0.6 -14,-0.9 -58,-0.2 -58,-0.2 -0.979 33.8-102.0-140.4 150.5 -5.3 24.0 7.1 63 82 I V E C 0 47A 18 -60,-1.5 -16,-0.2 -2,-0.3 -19,-0.1 -0.442 360.0 360.0 -72.6 143.1 -9.1 24.1 7.0 64 83 I G 0 0 5 -18,-2.6 -16,-0.3 -21,-0.7 -22,-0.2 -0.637 360.0 360.0 152.9 360.0 -10.9 21.2 5.1