==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-SEP-12 4H4F . COMPND 2 MOLECULE: CHYMOTRYPSIN-C; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.BATRA,A.S.SOARES,E.S.RADISKY . 312 3 5 4 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13775.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 205 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 92 29.5 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 . 6 1.9 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 . 27 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 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 . 1 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 . 7 5 3 5 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 16 A V 0 0 1 0, 0.0 2,-0.4 0, 0.0 181,-0.2 0.000 360.0 360.0 360.0 130.5 38.2 55.6 11.2 2 17 A V B +A 181 0A 12 179,-3.2 179,-2.2 1,-0.2 133,-0.2 -0.845 360.0 11.1-103.4 141.0 39.6 56.5 7.8 3 18 A G S S+ 0 0 45 131,-0.6 145,-0.2 -2,-0.4 -1,-0.2 0.572 103.3 103.4 78.7 3.2 39.7 60.0 6.3 4 19 A G - 0 0 30 -3,-0.2 2,-0.3 177,-0.2 143,-0.2 0.053 61.9-120.7 -96.2-147.2 38.8 61.8 9.7 5 20 A E E -B 146 0B 109 141,-2.1 141,-2.4 -3,-0.1 2,-0.2 -0.967 35.8 -69.1-156.2 165.5 40.9 63.7 12.2 6 21 A D E -B 145 0B 87 -2,-0.3 139,-0.3 139,-0.2 138,-0.1 -0.426 53.9-129.2 -60.4 126.5 42.0 63.7 15.8 7 22 A A - 0 0 5 137,-2.8 -1,-0.1 -2,-0.2 137,-0.1 -0.379 32.5 -91.6 -64.8 152.1 39.1 64.6 18.0 8 23 A R > - 0 0 91 305,-0.2 3,-2.3 1,-0.1 4,-0.2 -0.550 63.6 -91.5 -55.9 129.6 39.5 67.4 20.5 9 24 A P T 3 S+ 0 0 71 0, 0.0 51,-0.1 0, 0.0 -1,-0.1 -0.310 106.6 1.2 -55.5 129.8 40.6 65.4 23.6 10 25 A H T 3 S+ 0 0 35 49,-0.2 300,-0.4 2,-0.1 299,-0.2 0.539 92.0 124.6 71.9 16.6 37.5 64.4 25.7 11 26 A S S < S+ 0 0 0 -3,-2.3 -1,-0.1 1,-0.3 3,-0.1 0.573 75.5 44.5 -85.9 -6.2 35.1 66.0 23.3 12 27 A W S > S+ 0 0 3 -4,-0.2 3,-2.5 299,-0.1 -1,-0.3 -0.652 75.6 171.0-123.7 66.1 33.1 62.8 22.9 13 28 A P T 3 + 0 0 4 0, 0.0 96,-0.8 0, 0.0 45,-0.4 0.528 69.7 60.6 -68.4 -3.6 33.1 61.9 26.6 14 29 A W T 3 S+ 0 0 0 94,-0.2 20,-2.9 96,-0.1 2,-0.4 0.476 79.5 112.2 -91.0 -4.3 30.6 59.0 26.2 15 30 A Q E < -K 33 0C 4 -3,-2.5 43,-0.4 18,-0.2 44,-0.4 -0.556 47.5-176.8 -70.9 130.6 33.0 57.2 23.9 16 31 A I E -K 32 0C 0 16,-2.5 16,-1.2 -2,-0.4 2,-0.5 -0.767 23.7-134.5-121.9 161.6 34.4 54.0 25.5 17 32 A S E -KL 31 56C 0 39,-1.6 39,-2.7 -2,-0.3 2,-0.6 -0.985 15.6-149.1-113.6 121.4 37.0 51.4 24.4 18 33 A L E +KL 30 55C 0 12,-3.5 11,-2.7 -2,-0.5 12,-1.6 -0.880 26.1 178.9 -93.7 118.8 36.0 47.7 24.9 19 34 A Q E -KL 28 54C 10 35,-2.4 35,-2.1 -2,-0.6 2,-0.3 -0.892 15.9-154.5-121.5 149.6 39.1 45.7 25.5 20 35 A Y E -KL 27 53C 4 7,-2.1 7,-2.7 -2,-0.3 2,-0.5 -0.935 18.2-122.5-129.7 159.0 39.8 42.1 26.3 21 36 A L E +K 26 0C 67 31,-1.8 31,-0.5 -2,-0.3 2,-0.4 -0.813 38.2 158.0-101.0 125.5 42.6 40.3 28.0 22 36AA K E > -K 25 0C 80 3,-2.6 3,-1.7 -2,-0.5 -2,-0.0 -0.960 66.0 -6.0-151.0 129.9 44.5 37.7 26.2 23 36BA N T 3 S- 0 0 136 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.919 128.1 -55.6 59.3 43.7 48.0 36.3 26.7 24 36CA D T 3 S+ 0 0 152 1,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.532 119.7 96.2 64.0 12.8 48.7 38.9 29.5 25 37 A T E < -K 22 0C 74 -3,-1.7 -3,-2.6 -5,-0.0 2,-0.4 -0.979 69.3-128.8-132.1 145.7 47.9 42.0 27.3 26 38 A W E -K 21 0C 89 -2,-0.3 2,-0.4 -5,-0.2 -5,-0.2 -0.789 27.3-165.0 -93.1 132.2 44.7 44.1 27.0 27 39 A R E -K 20 0C 37 -7,-2.7 -7,-2.1 -2,-0.4 2,-0.2 -0.986 19.6-126.2-122.7 132.4 43.5 44.7 23.4 28 40 A H E +K 19 0C 8 -2,-0.4 -9,-0.3 -9,-0.2 3,-0.1 -0.444 37.8 157.9 -65.0 129.6 41.0 47.1 22.0 29 41 A T E + 0 0 4 -11,-2.7 251,-2.2 1,-0.4 2,-0.3 0.672 58.9 4.5-120.1 -34.8 38.5 45.3 19.9 30 42 A a E -K 18 0C 0 -12,-1.6 -12,-3.5 249,-0.2 -1,-0.4 -0.965 58.7-127.6-149.7 155.6 35.4 47.6 19.8 31 43 A G E -K 17 0C 1 156,-2.8 12,-0.4 -2,-0.3 2,-0.3 -0.381 28.4-178.7 -91.3-178.9 34.1 51.0 20.8 32 44 A G E -K 16 0C 0 -16,-1.2 -16,-2.5 -2,-0.1 2,-0.5 -0.961 23.3-112.1-165.9 179.2 30.9 51.6 22.7 33 45 A T E -KM 15 41C 1 8,-2.6 8,-2.6 -2,-0.3 2,-0.4 -0.974 16.9-134.0-129.7 125.0 28.7 54.4 24.1 34 46 A L E + M 0 40C 0 -20,-2.9 77,-2.1 -2,-0.5 6,-0.2 -0.610 32.6 164.6 -72.4 120.6 28.1 55.3 27.8 35 47 A I E + 0 0 16 4,-2.6 2,-0.3 -2,-0.4 5,-0.2 0.458 65.9 13.0-115.7 -6.4 24.3 55.9 28.0 36 48 A A E > S- M 0 39C 25 3,-1.4 3,-1.3 73,-0.1 -1,-0.3 -0.943 90.3 -92.9-159.6 164.1 23.9 55.7 31.9 37 49 A S T 3 S+ 0 0 39 -2,-0.3 65,-3.1 1,-0.3 63,-0.1 0.825 128.8 24.9 -56.8 -29.0 26.3 55.8 34.8 38 50 A N T 3 S+ 0 0 23 63,-0.2 60,-2.7 61,-0.1 2,-0.4 0.117 111.0 79.4-122.8 24.2 26.3 52.0 34.6 39 51 A F E < -MN 36 97C 10 -3,-1.3 -4,-2.6 58,-0.2 -3,-1.4 -0.996 45.4-175.4-140.2 139.0 25.4 51.1 31.0 40 52 A V E -MN 34 96C 0 56,-2.3 56,-3.0 -2,-0.4 2,-0.4 -0.987 16.4-144.2-127.9 137.1 27.2 51.0 27.7 41 53 A L E +MN 33 95C 0 -8,-2.6 -8,-2.6 -2,-0.4 2,-0.2 -0.798 34.3 148.1 -98.4 140.2 25.8 50.3 24.3 42 54 A T E - N 0 94C 0 52,-2.3 52,-2.4 -2,-0.4 2,-0.3 -0.821 48.8 -72.2-151.1-174.0 27.9 48.3 21.9 43 55 A A > - 0 0 0 -12,-0.4 3,-1.2 50,-0.3 50,-0.2 -0.707 30.8-131.3 -93.3 146.2 27.4 45.8 19.0 44 56 A A G > S+ 0 0 2 -2,-0.3 3,-2.2 1,-0.2 -1,-0.1 0.848 105.0 64.0 -61.8 -29.8 26.4 42.2 19.6 45 57 A H G 3 S+ 0 0 20 1,-0.3 -1,-0.2 44,-0.1 234,-0.0 0.654 93.3 63.8 -77.4 -8.1 29.2 40.8 17.4 46 58 A a G < S+ 0 0 3 -3,-1.2 2,-0.5 233,-0.0 -1,-0.3 0.575 90.8 92.0 -79.3 -5.4 31.7 42.3 19.8 47 59 A I < + 0 0 25 -3,-2.2 2,-0.4 -4,-0.1 3,-0.0 -0.790 35.4 159.0-110.9 123.7 30.5 39.9 22.6 48 60 A S > - 0 0 49 -2,-0.5 3,-1.7 1,-0.1 -3,-0.0 -0.986 33.2-142.7-126.0 128.2 31.6 36.5 23.7 49 61 A N T 3 S+ 0 0 138 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.719 99.9 54.6 -58.7 -20.1 30.6 35.5 27.3 50 62 A T T 3 S+ 0 0 133 2,-0.1 2,-0.3 -3,-0.0 -1,-0.3 0.444 86.7 97.0-101.7 0.4 33.9 33.7 27.9 51 62AA R S < S- 0 0 63 -3,-1.7 2,-0.6 -31,-0.0 -29,-0.1 -0.681 75.5-128.3 -75.2 143.9 36.1 36.6 27.0 52 63 A T - 0 0 86 -31,-0.5 -31,-1.8 -2,-0.3 2,-0.3 -0.867 36.7-172.8 -92.5 116.2 37.4 38.8 29.9 53 64 A Y E -L 20 0C 22 -2,-0.6 22,-0.4 -33,-0.2 2,-0.3 -0.766 20.0-168.5-104.2 153.4 36.5 42.4 29.1 54 65 A R E -L 19 0C 58 -35,-2.1 -35,-2.4 -2,-0.3 2,-0.6 -0.978 18.6-138.1-130.7 151.1 37.3 45.8 30.6 55 66 A V E -LO 18 73C 0 18,-3.1 18,-2.5 -2,-0.3 2,-0.7 -0.934 12.5-150.5-106.9 114.5 35.6 49.1 29.7 56 67 A A E -LO 17 72C 0 -39,-2.7 -39,-1.6 -2,-0.6 2,-0.3 -0.810 20.2-173.2 -87.5 117.6 38.0 52.1 29.3 57 68 A V E + O 0 71C 0 14,-3.4 14,-2.2 -2,-0.7 -41,-0.1 -0.821 60.5 17.6-116.1 142.3 36.0 55.3 30.2 58 69 A G S S+ 0 0 2 -43,-0.4 2,-0.2 -45,-0.4 -1,-0.2 0.716 89.2 144.1 75.1 20.4 37.2 58.9 29.9 59 70 A K + 0 0 9 -44,-0.4 -49,-0.2 -3,-0.3 -1,-0.2 -0.617 26.7 164.2 -92.4 152.2 40.1 58.0 27.5 60 71 A N S S+ 0 0 11 1,-0.3 84,-1.9 -2,-0.2 2,-0.6 0.583 75.7 41.1-121.5 -48.7 41.5 59.9 24.5 61 72 A N B > -Q 143 0D 19 82,-0.2 3,-1.5 1,-0.1 -1,-0.3 -0.917 63.7-161.9-104.8 111.8 44.9 58.2 23.8 62 73 A L T 3 S+ 0 0 28 80,-2.4 -1,-0.1 -2,-0.6 81,-0.1 0.794 92.7 56.2 -64.6 -25.2 44.7 54.4 24.1 63 74 A E T 3 S+ 0 0 141 79,-0.1 2,-0.5 -3,-0.1 -1,-0.3 0.573 85.2 94.1 -82.9 -7.6 48.5 54.3 24.4 64 75 A V X - 0 0 64 -3,-1.5 3,-0.6 78,-0.2 -4,-0.1 -0.736 68.8-148.7 -91.5 125.0 48.6 56.7 27.4 65 76 A E T 3 S+ 0 0 175 -2,-0.5 2,-0.2 1,-0.2 -1,-0.1 0.914 79.5 8.3 -65.5 -50.0 48.6 54.6 30.5 66 77 A D T 3 S- 0 0 139 5,-0.0 -1,-0.2 3,-0.0 2,-0.1 -0.596 74.3-170.7-137.1 67.2 46.8 56.7 33.2 67 78 A E X - 0 0 26 -3,-0.6 3,-2.0 -2,-0.2 -3,-0.0 -0.469 42.4 -91.1 -62.9 138.7 45.2 59.7 31.5 68 79 A E T 3 S+ 0 0 185 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.241 108.3 8.3 -55.9 131.1 43.9 62.0 34.1 69 79AA G T 3 S+ 0 0 45 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.410 101.0 118.8 81.7 1.2 40.2 61.3 35.0 70 80 A S < + 0 0 15 -3,-2.0 2,-0.3 -14,-0.0 -1,-0.3 -0.537 37.6 178.5 -87.1 161.1 40.0 58.1 33.0 71 81 A L E -O 57 0C 56 -14,-2.2 -14,-3.4 -2,-0.2 2,-0.4 -0.983 28.6-126.2-155.7 165.0 39.3 54.6 34.5 72 82 A F E -O 56 0C 65 -2,-0.3 2,-0.3 -16,-0.2 -16,-0.2 -0.894 29.6-168.9-105.5 134.1 38.8 51.0 33.5 73 83 A V E -O 55 0C 3 -18,-2.5 -18,-3.1 -2,-0.4 2,-0.1 -0.945 14.1-127.7-126.0 149.8 35.6 49.4 34.8 74 84 A G - 0 0 31 -2,-0.3 25,-2.7 -20,-0.2 2,-0.5 -0.256 26.7-101.5 -89.6 179.8 34.5 45.7 34.8 75 85 A V E -P 98 0C 46 -22,-0.4 23,-0.2 23,-0.3 3,-0.1 -0.855 25.3-178.7-108.7 131.0 31.4 44.1 33.5 76 86 A D E S- 0 0 87 21,-2.9 2,-0.3 -2,-0.5 22,-0.2 0.880 73.7 -20.9 -82.9 -56.3 28.4 43.0 35.6 77 87 A T E -P 97 0C 58 20,-1.5 20,-2.9 2,-0.0 2,-0.4 -0.989 54.0-144.8-150.4 156.7 26.3 41.5 32.8 78 88 A I E -P 96 0C 27 -2,-0.3 2,-0.7 18,-0.2 18,-0.2 -0.996 8.9-157.7-128.1 122.0 26.0 41.7 29.0 79 89 A H E -P 95 0C 29 16,-3.5 16,-2.8 -2,-0.4 2,-0.4 -0.932 9.0-167.1 -99.8 116.7 22.6 41.5 27.3 80 90 A V E -P 94 0C 45 -2,-0.7 14,-0.2 14,-0.2 12,-0.1 -0.867 39.0 -95.9 -99.4 134.9 23.0 40.5 23.6 81 91 A H > - 0 0 26 12,-2.3 3,-1.7 -2,-0.4 12,-0.1 -0.230 28.7-134.7 -52.2 130.8 19.8 41.0 21.6 82 92 A K T 3 S+ 0 0 182 1,-0.3 -1,-0.2 3,-0.0 9,-0.0 0.565 103.9 49.2 -70.7 -9.4 17.9 37.6 21.5 83 93 A R T 3 S+ 0 0 186 8,-0.1 -1,-0.3 2,-0.1 -2,-0.1 0.209 75.8 140.4-109.5 16.0 17.3 38.0 17.7 84 94 A W < - 0 0 60 -3,-1.7 2,-0.5 9,-0.1 7,-0.2 -0.339 38.1-156.9 -53.5 127.3 20.9 38.9 16.7 85 95 A N > - 0 0 56 5,-2.1 4,-2.0 1,-0.1 5,-0.3 -0.983 5.3-159.8-114.1 111.7 21.7 37.1 13.4 86 96 A A T 4 S+ 0 0 75 -2,-0.5 -1,-0.1 2,-0.2 -2,-0.1 0.508 88.6 44.2 -69.6 -9.5 25.4 36.6 13.0 87 97 A L T 4 S+ 0 0 127 3,-0.1 -1,-0.2 187,-0.0 -2,-0.0 0.852 124.6 29.0-100.2 -54.9 25.2 36.1 9.3 88 98 A L T 4 S- 0 0 64 186,-0.1 -2,-0.2 2,-0.1 -4,-0.0 0.693 99.2-133.4 -75.3 -23.9 22.8 38.9 8.2 89 99 A L >< + 0 0 7 -4,-2.0 3,-0.7 1,-0.2 -3,-0.2 0.684 45.9 162.6 69.2 24.7 23.9 41.1 11.2 90 100 A R T 3 + 0 0 81 -5,-0.3 -5,-2.1 1,-0.2 -1,-0.2 -0.491 63.1 13.9 -69.1 142.0 20.3 41.9 12.0 91 101 A N T 3 S+ 0 0 12 1,-0.2 2,-2.0 -7,-0.2 -1,-0.2 0.894 76.8 178.7 60.0 44.6 19.8 43.3 15.6 92 102 A D < + 0 0 0 -3,-0.7 2,-0.3 -8,-0.1 132,-0.2 -0.552 35.0 116.6 -80.7 81.8 23.5 43.9 16.0 93 103 A I + 0 0 0 -2,-2.0 -12,-2.3 -50,-0.2 2,-0.3 -0.983 35.4 175.9-152.5 141.2 23.2 45.4 19.5 94 104 A A E -NP 42 80C 0 -52,-2.4 -52,-2.3 -2,-0.3 2,-0.5 -0.975 17.9-146.1-140.6 150.6 24.3 44.5 23.1 95 105 A L E -NP 41 79C 0 -16,-2.8 -16,-3.5 -2,-0.3 2,-0.6 -0.982 11.2-155.6-124.4 122.3 24.0 46.4 26.4 96 106 A I E -NP 40 78C 0 -56,-3.0 -56,-2.3 -2,-0.5 2,-0.7 -0.856 4.3-152.4 -97.5 120.5 26.7 46.1 28.9 97 107 A K E -NP 39 77C 47 -20,-2.9 -21,-2.9 -2,-0.6 -20,-1.5 -0.866 25.5-135.5 -84.8 118.1 25.8 46.6 32.6 98 108 A L E - 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