==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-JAN-13 4ISL . COMPND 2 MOLECULE: KUNITZ-TYPE PROTEASE INHIBITOR 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.D.HUANG,B.Y.ZHAO,C.YUAN,R.LI . 301 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13267.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 178 59.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 86 28.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 . 15 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.0 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 1 1 2 0 0 0 0 0 0 0 0 0 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 . 5 4 0 4 3 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 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 0 0 1 0 0 1 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 1 245 B Q >> 0 0 143 0, 0.0 4,-2.3 0, 0.0 3,-0.9 0.000 360.0 360.0 360.0 -44.3 -26.3 35.7 27.4 2 246 B T H 3>> + 0 0 85 1,-0.3 4,-1.8 2,-0.2 5,-1.0 0.759 360.0 71.3 -59.4 -23.1 -24.8 35.3 30.8 3 247 B E H 3>>S+ 0 0 128 3,-0.2 4,-0.7 2,-0.2 5,-0.5 0.914 107.4 30.3 -52.6 -50.3 -25.2 31.7 29.7 4 248 B D H <>5S+ 0 0 79 -3,-0.9 4,-0.5 3,-0.2 40,-0.3 0.918 122.2 47.6 -80.1 -47.2 -22.4 32.0 27.1 5 249 B Y H <5S+ 0 0 88 -4,-2.3 19,-0.3 1,-0.1 -3,-0.2 0.731 132.7 9.5 -70.0 -24.9 -20.2 34.6 28.8 6 250 B a H <5S+ 0 0 1 -4,-1.8 -3,-0.2 -5,-0.2 -1,-0.1 0.623 125.3 49.0-131.3 -25.8 -20.1 33.0 32.2 7 251 B L H <>> -J 30 0B 25 5,-2.5 4,-1.8 -2,-0.5 5,-1.5 -0.923 2.5-166.9-109.3 105.7 -16.2 28.9 36.8 26 270 B P T 345S+ 0 0 35 0, 0.0 -1,-0.1 0, 0.0 -19,-0.1 0.610 85.7 61.7 -70.4 -13.6 -19.8 29.0 38.2 27 271 B T T 345S+ 0 0 127 1,-0.1 33,-0.0 33,-0.1 -2,-0.0 0.760 119.9 26.5 -78.9 -26.4 -19.2 25.9 40.5 28 272 B E T <45S- 0 0 104 -3,-1.0 -1,-0.1 2,-0.2 3,-0.1 0.548 100.0-134.4-104.9 -16.1 -16.4 27.8 42.3 29 273 B Q T <5 + 0 0 108 -4,-1.8 2,-0.3 1,-0.2 29,-0.2 0.868 69.7 109.8 56.6 41.6 -17.8 31.4 41.6 30 274 B I E S- 0 0 119 1,-0.1 4,-1.7 -26,-0.1 3,-0.3 -0.932 72.2-132.7-126.2 145.7 -7.7 40.0 32.1 49 293 B E H > S+ 0 0 92 -2,-0.4 4,-2.6 1,-0.2 5,-0.2 0.876 110.1 56.4 -55.6 -40.4 -8.9 38.5 35.4 50 294 B E H > S+ 0 0 121 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.832 105.9 49.8 -63.7 -35.8 -10.5 41.8 36.3 51 295 B E H > S+ 0 0 70 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.848 110.8 49.4 -72.8 -36.0 -12.6 41.8 33.1 52 296 B c H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -2,-0.2 0.936 111.1 49.4 -65.7 -47.4 -13.8 38.2 33.8 53 297 B I H X S+ 0 0 86 -4,-2.6 4,-0.9 1,-0.2 -2,-0.2 0.901 112.7 48.1 -58.0 -45.2 -14.7 39.2 37.4 54 298 B L H < S+ 0 0 119 -4,-2.1 3,-0.4 1,-0.2 -1,-0.2 0.909 113.3 47.3 -60.0 -46.0 -16.7 42.3 36.1 55 299 B A H < S+ 0 0 50 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.819 124.2 29.3 -67.8 -32.1 -18.5 40.3 33.5 56 300 B a H >< S+ 0 0 1 -4,-1.9 3,-1.9 -5,-0.1 -1,-0.2 0.230 77.5 149.1-122.0 11.6 -19.5 37.4 35.7 57 301 B R T 3< S+ 0 0 194 -4,-0.9 -27,-0.1 -3,-0.4 -3,-0.1 -0.263 79.2 0.5 -48.1 120.1 -19.8 38.9 39.2 58 302 B G T 3 S+ 0 0 64 1,-0.2 -1,-0.3 -29,-0.2 2,-0.1 0.286 91.4 149.3 85.6 -9.3 -22.5 37.1 41.2 59 303 B V < 0 0 25 -3,-1.9 -1,-0.2 1,-0.0 -3,-0.1 -0.324 360.0 360.0 -66.9 134.6 -23.4 34.6 38.5 60 304 B Q 0 0 172 -2,-0.1 -33,-0.1 -31,-0.0 -54,-0.0 -0.927 360.0 360.0-120.8 360.0 -24.6 31.1 39.6 61 !* 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 62 16 A V > 0 0 0 0, 0.0 3,-0.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 122.9 5.7 19.7 22.5 63 17 A V B 3 +L 246 0C 20 183,-3.3 183,-1.6 1,-0.2 138,-0.1 -0.772 360.0 6.1 -93.1 135.0 4.3 16.4 23.8 64 18 A G T 3 S+ 0 0 52 136,-0.4 -1,-0.2 -2,-0.4 2,-0.1 0.715 100.8 120.8 69.8 25.0 6.6 13.4 24.2 65 19 A G < - 0 0 21 -3,-0.5 2,-0.3 148,-0.1 148,-0.2 -0.185 52.3-127.2-100.4-164.9 9.8 15.3 23.4 66 20 A T E -B 212 0A 86 146,-2.4 146,-2.7 -3,-0.1 2,-0.1 -0.908 38.7 -71.9-138.5 168.8 13.1 16.0 25.2 67 21 A D E -B 211 0A 96 -2,-0.3 144,-0.2 144,-0.2 2,-0.1 -0.396 49.6-126.6 -59.3 131.0 15.2 19.1 26.1 68 22 A A - 0 0 4 142,-3.0 2,-0.1 58,-0.1 -1,-0.1 -0.457 27.7-108.0 -68.7 153.2 16.9 20.6 23.0 69 23 A D > - 0 0 104 -2,-0.1 3,-1.7 1,-0.1 4,-0.4 -0.486 45.1 -88.8 -73.2 156.4 20.7 21.0 23.3 70 24 A E T 3 S+ 0 0 150 1,-0.3 -1,-0.1 -2,-0.1 56,-0.1 -0.560 115.5 10.2 -69.9 126.7 21.9 24.6 23.7 71 25 A G T 3 S+ 0 0 32 -2,-0.3 -1,-0.3 102,-0.1 55,-0.0 0.415 94.0 118.5 85.0 0.8 22.5 26.0 20.2 72 26 A E S < S+ 0 0 54 -3,-1.7 -2,-0.1 1,-0.3 3,-0.1 0.854 83.1 27.8 -70.7 -36.6 20.8 23.0 18.5 73 27 A W > + 0 0 18 -4,-0.4 3,-2.0 1,-0.1 -1,-0.3 -0.591 67.8 166.3-124.3 70.6 18.0 25.0 16.9 74 28 A P T 3 S+ 0 0 9 0, 0.0 101,-1.6 0, 0.0 50,-0.2 0.506 76.2 58.9 -69.4 -3.1 19.5 28.5 16.3 75 29 A W T 3 S+ 0 0 11 99,-0.2 17,-2.0 101,-0.1 2,-0.2 0.571 79.3 107.3 -95.5 -15.9 16.6 29.4 14.0 76 30 A Q E < -M 91 0D 5 -3,-2.0 48,-0.6 15,-0.2 49,-0.4 -0.484 52.1-170.2 -67.8 128.4 13.9 28.8 16.6 77 31 A V E -MN 90 123D 1 13,-2.6 13,-1.4 -2,-0.2 2,-0.5 -0.909 16.8-142.6-123.0 148.9 12.3 32.1 17.9 78 32 A S E -MN 89 122D 0 44,-2.1 44,-2.8 -2,-0.3 2,-0.6 -0.956 12.8-155.2-111.8 125.1 10.0 32.9 20.8 79 33 A L E -MN 88 121D 0 9,-2.9 8,-3.1 -2,-0.5 9,-1.3 -0.893 9.1-169.0-105.0 121.0 7.3 35.6 20.3 80 34 A H E -MN 86 120D 17 40,-3.0 40,-2.2 -2,-0.6 2,-0.3 -0.894 8.7-150.5-108.5 130.3 5.9 37.5 23.4 81 35 A A E >> -MN 85 119D 4 4,-1.8 3,-2.3 -2,-0.4 4,-0.8 -0.756 44.2 -76.8 -96.5 149.8 2.9 39.7 23.4 82 36 A L T 34 S- 0 0 117 36,-2.1 -1,-0.1 -2,-0.3 36,-0.0 -0.154 112.5 -7.0 -52.5 123.9 2.6 42.6 25.8 83 37 A G T 34 S+ 0 0 85 1,-0.1 -1,-0.3 -3,-0.0 -3,-0.0 0.580 124.2 79.0 69.2 15.0 1.7 41.5 29.4 84 38 A Q T <4 S- 0 0 25 -3,-2.3 -2,-0.2 1,-0.2 -1,-0.1 0.463 78.9-146.1-133.1 -7.9 1.1 37.9 28.2 85 39 A G E < +M 81 0D 32 -4,-0.8 -4,-1.8 -66,-0.1 -1,-0.2 -0.214 62.8 7.3 65.7-158.5 4.5 36.2 27.8 86 40 A H E +M 80 0D 28 -6,-0.2 -6,-0.3 1,-0.2 3,-0.1 -0.331 60.4 159.3 -61.5 124.2 5.2 33.6 25.1 87 41 A I E - 0 0 0 -8,-3.1 -69,-2.4 1,-0.4 2,-0.3 0.744 60.4 -2.7-110.4 -44.7 2.4 33.2 22.6 88 42 A d E -M 79 0D 0 -9,-1.3 -9,-2.9 -71,-0.2 -1,-0.4 -0.953 60.9-119.9-148.6 160.1 3.8 31.6 19.5 89 43 A G E -M 78 0D 1 163,-3.3 12,-0.4 -2,-0.3 2,-0.3 -0.425 26.7-177.2 -90.9 176.4 7.1 30.4 17.9 90 44 A A E -M 77 0D 0 -13,-1.4 -13,-2.6 -2,-0.1 2,-0.4 -0.950 19.9-122.4-160.0 170.8 8.7 31.6 14.7 91 45 A S E -MO 76 99D 0 8,-2.5 8,-2.4 -2,-0.3 2,-0.4 -0.982 18.0-128.4-124.6 141.0 11.7 30.8 12.5 92 46 A L E + O 0 98D 1 -17,-2.0 85,-2.4 -2,-0.4 6,-0.2 -0.713 30.3 167.8 -82.0 127.9 14.5 33.0 11.4 93 47 A I - 0 0 9 4,-2.6 5,-0.2 -2,-0.4 -1,-0.1 0.497 67.2 -8.2-117.9 -9.7 15.0 32.9 7.7 94 48 A S S S- 0 0 11 3,-1.0 -1,-0.3 81,-0.1 74,-0.2 -0.927 88.3 -78.4-168.0 180.0 17.4 35.9 7.2 95 49 A P S S+ 0 0 49 0, 0.0 73,-2.8 0, 0.0 71,-0.1 0.783 129.3 29.3 -65.2 -18.7 18.8 38.8 9.2 96 50 A N S S+ 0 0 67 71,-0.2 68,-2.5 204,-0.1 2,-0.4 0.540 109.7 68.4-115.1 -14.3 15.4 40.7 8.9 97 51 A W E - P 0 163D 12 66,-0.2 -4,-2.6 -3,-0.1 -3,-1.0 -0.917 45.6-172.3-128.6 140.6 12.6 38.1 8.5 98 52 A L E -OP 92 162D 0 64,-2.5 64,-2.8 -2,-0.4 2,-0.5 -0.938 17.0-141.8-120.2 146.6 10.8 35.5 10.5 99 53 A V E +OP 91 161D 0 -8,-2.4 -8,-2.5 -2,-0.4 2,-0.2 -0.928 36.4 147.4-103.4 134.1 8.2 33.0 9.4 100 54 A S E - P 0 160D 0 60,-2.9 60,-2.8 -2,-0.5 2,-0.3 -0.754 48.5 -70.9-144.8-167.9 5.3 32.2 11.8 101 55 A A > - 0 0 0 -12,-0.4 3,-1.1 58,-0.3 4,-0.2 -0.768 28.9-138.5 -98.4 141.2 1.6 31.3 11.8 102 56 A A G > S+ 0 0 0 -2,-0.3 3,-2.3 1,-0.2 -1,-0.1 0.878 97.5 66.8 -62.4 -38.0 -1.1 33.7 10.7 103 57 A H G 3 S+ 0 0 5 1,-0.3 3,-0.4 2,-0.1 -1,-0.2 0.558 90.7 64.7 -68.4 -8.3 -3.5 32.8 13.5 104 58 A d G < S+ 0 0 0 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.650 100.2 51.9 -80.2 -17.8 -1.1 34.2 16.1 105 59 A Y S < S+ 0 0 1 -3,-2.3 2,-0.4 -4,-0.2 -1,-0.2 -0.276 76.1 120.0-124.4 44.7 -1.5 37.8 14.8 106 60 A I - 0 0 60 -3,-0.4 7,-0.4 7,-0.1 5,-0.1 -0.930 69.0-105.3-112.2 130.1 -5.3 38.4 14.6 107 60AA D + 0 0 82 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.231 56.8 151.8 -50.6 134.7 -7.0 41.2 16.6 108 60BA D B > +S 111 0E 51 3,-2.9 3,-3.1 1,-0.0 5,-0.1 -0.981 44.7 11.5-167.3 157.4 -9.0 39.8 19.6 109 60CA R T 3 S- 0 0 67 1,-0.3 -62,-0.2 -2,-0.3 3,-0.1 0.805 127.0 -55.4 39.7 42.8 -10.4 40.4 23.1 110 60DA G T 3 S+ 0 0 87 1,-0.2 2,-0.4 -63,-0.0 -1,-0.3 0.653 117.8 112.1 70.7 15.0 -9.6 44.1 22.9 111 60EA F B < -S 108 0E 19 -3,-3.1 -3,-2.9 -5,-0.1 2,-1.3 -0.981 66.0-135.2-122.6 135.2 -5.9 43.4 22.1 112 60FA R > + 0 0 162 -2,-0.4 3,-1.3 -5,-0.2 6,-0.2 -0.641 29.1 168.1 -92.1 84.8 -4.3 44.1 18.7 113 60GA Y T 3 S+ 0 0 1 -2,-1.3 -1,-0.2 -7,-0.4 -7,-0.1 0.712 78.6 59.6 -68.1 -19.7 -2.3 40.9 17.9 114 60HA S T 3 S+ 0 0 54 -3,-0.1 -1,-0.3 3,-0.0 30,-0.2 0.586 82.4 99.3 -80.6 -12.4 -1.8 42.2 14.3 115 60IA D X - 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