==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-MAY-12 4AUC . COMPND 2 MOLECULE: CHYMOSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.LANGHOLM JENSEN,J.C.NAVARRO POULSEN,J.JACOBSEN,J.M.VAN DEN . 328 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 6.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 33.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 . 1 0.3 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 . 42 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.5 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 3 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 . 2 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 3 5 3 5 1 3 1 0 0 1 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 2 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 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 G 0 0 85 0, 0.0 147,-0.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 168.4 -9.1 29.4 10.3 2 2 A E B -a 148 0A 94 145,-2.4 147,-1.7 148,-0.0 2,-0.4 -0.762 360.0-120.8-120.2 165.7 -11.2 31.4 7.9 3 3 A V - 0 0 64 -2,-0.3 2,-0.4 145,-0.2 166,-0.2 -0.827 27.8-161.8 -96.6 137.9 -14.2 33.6 7.8 4 4 A A E -B 168 0B 0 164,-2.0 164,-3.0 -2,-0.4 2,-0.5 -0.986 8.4-153.4-125.0 127.9 -17.1 32.5 5.6 5 5 A S E -B 167 0B 59 -2,-0.4 162,-0.2 162,-0.2 90,-0.1 -0.882 11.1-171.9 -97.6 125.3 -19.8 34.7 4.2 6 6 A V E -B 166 0B 4 160,-3.2 160,-2.3 -2,-0.5 -2,-0.0 -0.892 16.8-142.5-119.4 96.2 -23.1 32.8 3.5 7 7 A P E -B 165 0B 88 0, 0.0 2,-0.4 0, 0.0 12,-0.4 -0.347 16.6-147.5 -59.3 136.9 -25.6 35.0 1.8 8 8 A L - 0 0 8 156,-2.1 156,-0.5 148,-0.2 2,-0.4 -0.902 1.7-142.7-110.5 138.1 -29.2 34.3 2.9 9 9 A T E -G 17 0C 67 8,-3.3 8,-2.2 -2,-0.4 2,-0.5 -0.816 15.4-140.3 -95.5 139.0 -32.3 34.5 0.8 10 10 A N E -G 16 0C 15 -2,-0.4 2,-0.6 6,-0.2 6,-0.2 -0.863 12.4-167.5-102.0 124.3 -35.5 35.9 2.5 11 11 A Y E >> S-G 15 0C 83 4,-2.6 3,-2.3 -2,-0.5 4,-0.9 -0.954 74.8 -33.7-113.5 111.8 -38.8 34.3 1.7 12 12 A L T 34 S- 0 0 124 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.722 102.1 -77.1 52.6 30.9 -41.8 36.4 2.9 13 13 A D T 34 S+ 0 0 60 2,-0.2 -1,-0.3 1,-0.1 3,-0.1 0.635 123.6 92.4 59.3 18.2 -39.9 37.6 5.9 14 14 A S T <4 S+ 0 0 28 -3,-2.3 2,-0.3 1,-0.3 -2,-0.2 0.548 84.8 26.0-120.1 -15.7 -40.5 34.2 7.4 15 15 A Q E < -G 11 0C 11 -4,-0.9 -4,-2.6 205,-0.1 2,-0.5 -0.971 55.9-162.6-155.6 139.0 -37.5 32.1 6.5 16 16 A Y E +G 10 0C 6 -2,-0.3 17,-0.7 201,-0.3 2,-0.3 -0.987 23.5 167.1-128.5 119.7 -33.9 32.8 5.7 17 17 A F E -GH 9 32C 16 -8,-2.2 -8,-3.3 -2,-0.5 2,-0.3 -0.898 16.8-162.2-138.7 160.5 -31.9 30.2 3.9 18 18 A G E - H 0 31C 4 13,-2.4 13,-2.9 -2,-0.3 2,-0.4 -0.813 28.8 -91.3-136.7 175.5 -28.6 29.7 2.1 19 19 A K E + H 0 30C 117 -12,-0.4 75,-0.5 -2,-0.3 2,-0.3 -0.761 34.8 177.5 -98.1 133.1 -26.9 27.2 -0.3 20 20 A I E - H 0 29C 0 9,-2.7 9,-2.4 -2,-0.4 2,-0.4 -0.908 20.4-137.2-123.1 161.8 -24.8 24.3 0.7 21 21 A Y E -IH 92 28C 85 71,-2.0 71,-2.7 -2,-0.3 2,-0.5 -0.974 18.7-166.7-123.6 126.5 -23.1 21.7 -1.4 22 22 A L E > -IH 91 27C 1 5,-2.9 5,-2.3 -2,-0.4 69,-0.2 -0.951 41.6 -7.6-120.4 128.9 -23.1 18.0 -0.4 23 23 A G T 5S- 0 0 9 67,-2.8 40,-0.1 -2,-0.5 66,-0.1 -0.143 89.0 -41.5 91.3 177.4 -21.1 15.1 -1.8 24 24 A T T 5S+ 0 0 55 1,-0.2 40,-2.2 2,-0.1 41,-0.3 -0.969 134.3 26.5-127.6 111.2 -18.6 14.4 -4.5 25 25 A P T 5S- 0 0 87 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.642 119.7-102.3 -73.3 161.5 -19.5 15.7 -7.0 26 26 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.261 29.2-160.7 -58.0 126.9 -21.5 18.5 -5.2 27 27 A Q E < -H 22 0C 35 -5,-2.3 -5,-2.9 -2,-0.0 2,-0.3 -0.954 23.7-132.2-102.7 128.5 -25.3 18.2 -5.0 28 28 A E E +H 21 0C 83 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.616 31.0 168.4 -90.3 137.2 -26.7 21.6 -4.2 29 29 A F E -H 20 0C 3 -9,-2.4 -9,-2.7 -2,-0.3 2,-0.5 -0.979 31.0-131.0-139.5 153.5 -29.3 22.3 -1.5 30 30 A T E -H 19 0C 27 -2,-0.3 91,-2.2 -11,-0.2 90,-1.7 -0.899 31.9-174.8 -98.6 135.6 -30.9 25.3 0.2 31 31 A V E -Hj 18 121C 0 -13,-2.9 -13,-2.4 -2,-0.5 2,-0.6 -0.983 27.9-125.2-131.3 145.7 -30.9 25.0 4.0 32 32 A L E -Hj 17 122C 1 89,-2.3 91,-2.6 -2,-0.4 2,-0.9 -0.781 26.0-136.8 -82.2 122.7 -32.4 27.1 6.7 33 33 A F E - j 0 123C 12 -17,-0.7 2,-0.6 -2,-0.6 91,-0.2 -0.769 29.8-164.7 -85.2 110.0 -29.5 27.9 9.1 34 34 A D E > - j 0 124C 0 89,-1.9 91,-2.9 -2,-0.9 3,-1.3 -0.852 29.5-174.3-115.1 105.7 -31.4 27.3 12.4 35 35 A T T 3 S+ 0 0 2 -2,-0.6 156,-0.5 1,-0.2 92,-0.2 0.514 86.4 67.1 -75.0 0.5 -30.1 28.5 15.8 36 36 A G T 3 S+ 0 0 0 154,-0.1 292,-2.4 90,-0.1 2,-0.3 0.260 106.0 32.5-103.6 13.2 -33.0 26.6 17.3 37 37 A S < - 0 0 0 -3,-1.3 89,-2.3 290,-0.2 88,-0.8 -0.925 59.8-148.3-153.7 176.1 -31.8 23.1 16.5 38 38 A S + 0 0 1 92,-0.4 2,-0.3 -2,-0.3 100,-0.2 0.421 61.0 99.6-133.2 -1.3 -28.6 21.2 16.0 39 39 A D - 0 0 2 91,-0.2 85,-1.9 98,-0.1 2,-0.5 -0.647 55.4-146.8 -94.0 148.7 -29.1 18.5 13.4 40 40 A F E +K 123 0C 1 -2,-0.3 64,-2.7 83,-0.2 2,-0.3 -0.963 32.9 151.5-113.2 122.3 -28.2 18.8 9.7 41 41 A W E -Kl 122 104C 0 81,-2.3 81,-1.5 -2,-0.5 64,-0.2 -0.994 22.2-170.9-149.8 155.2 -30.4 17.0 7.2 42 42 A V E - l 0 105C 0 62,-2.4 64,-2.2 -2,-0.3 79,-0.1 -0.922 38.3 -91.7-137.3 161.2 -31.6 17.2 3.6 43 43 A P - 0 0 0 0, 0.0 15,-3.0 0, 0.0 2,-0.3 -0.414 47.4-166.8 -69.5 156.4 -34.3 15.3 1.6 44 44 A S B > -o 58 0D 0 62,-0.4 3,-1.7 13,-0.3 15,-0.2 -0.853 38.9 -94.5-137.2 175.6 -33.2 12.2 -0.2 45 45 A I T 3 S+ 0 0 50 13,-1.8 14,-0.1 -2,-0.3 62,-0.1 0.657 116.3 68.7 -62.9 -17.3 -34.4 9.7 -2.8 46 46 A Y T 3 S+ 0 0 116 60,-0.3 2,-0.5 12,-0.2 -1,-0.3 0.499 83.3 87.3 -83.2 -3.9 -35.7 7.5 0.1 47 47 A a < + 0 0 2 -3,-1.7 61,-0.2 1,-0.1 60,-0.1 -0.857 42.7 172.9-103.7 128.8 -38.5 10.0 0.9 48 48 A K + 0 0 171 59,-0.7 -1,-0.1 -2,-0.5 60,-0.1 0.294 39.5 125.2-113.3 6.5 -41.9 9.8 -0.9 49 49 A S S >> S- 0 0 21 58,-0.2 4,-1.1 1,-0.1 3,-0.5 -0.207 75.6-110.4 -59.1 156.2 -43.6 12.5 1.2 50 50 A N H >> S+ 0 0 114 1,-0.2 4,-1.3 2,-0.2 3,-0.6 0.897 118.3 56.9 -57.2 -41.6 -45.2 15.4 -0.6 51 51 A A H 34 S+ 0 0 0 58,-0.6 -1,-0.2 60,-0.3 61,-0.0 0.829 105.7 51.0 -60.5 -32.2 -42.6 17.8 0.8 52 52 A a H X4 S+ 0 0 0 -3,-0.5 3,-0.9 1,-0.2 -1,-0.3 0.768 102.2 62.3 -76.8 -24.7 -39.8 15.6 -0.7 53 53 A K H << S+ 0 0 120 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.880 107.0 40.8 -69.5 -39.8 -41.5 15.7 -4.1 54 54 A N T 3< S+ 0 0 88 -4,-1.3 2,-0.3 2,-0.1 -1,-0.2 0.081 111.6 66.3 -99.5 23.5 -41.2 19.4 -4.6 55 55 A H S < S- 0 0 17 -3,-0.9 2,-0.2 65,-0.0 65,-0.1 -0.895 94.9 -81.2-131.8 166.9 -37.7 19.8 -3.2 56 56 A Q - 0 0 118 -2,-0.3 2,-0.4 -26,-0.1 -2,-0.1 -0.476 44.2-152.9 -65.5 133.7 -34.2 18.7 -4.1 57 57 A R - 0 0 102 -2,-0.2 -13,-0.3 -4,-0.1 2,-0.3 -0.942 11.7-126.0-115.8 132.8 -33.4 15.2 -3.0 58 58 A F B -o 44 0D 0 -15,-3.0 -13,-1.8 -2,-0.4 -12,-0.2 -0.564 14.6-157.2 -75.8 134.6 -29.9 13.9 -2.2 59 59 A D > - 0 0 11 -2,-0.3 3,-1.5 -15,-0.2 4,-0.2 -0.895 8.0-174.3-113.8 99.2 -28.8 10.8 -4.1 60 60 A P G > S+ 0 0 9 0, 0.0 3,-1.3 0, 0.0 6,-0.3 0.737 80.8 68.5 -64.4 -23.3 -26.0 9.1 -2.1 61 61 A R G 3 S+ 0 0 187 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.733 97.4 52.8 -68.8 -22.6 -25.4 6.6 -4.9 62 62 A K G < S+ 0 0 145 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.400 94.7 87.1 -91.7 0.8 -24.0 9.4 -7.0 63 63 A S X - 0 0 10 -3,-1.3 3,-0.8 -4,-0.2 -40,-0.1 -0.905 55.5-166.4-111.1 120.0 -21.5 10.5 -4.3 64 64 A S T 3 S+ 0 0 101 -40,-2.2 -1,-0.1 -2,-0.6 -3,-0.0 0.635 91.5 51.9 -74.1 -15.2 -18.1 8.9 -4.0 65 65 A T T 3 S+ 0 0 50 -41,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.505 81.8 117.0 -99.3 -5.3 -17.5 10.3 -0.6 66 66 A F < - 0 0 40 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.453 37.9-179.0 -70.1 132.2 -20.7 9.1 1.0 67 67 A Q E -M 88 0C 107 21,-2.4 21,-3.3 -2,-0.2 2,-0.1 -0.995 22.4-133.4-129.0 123.0 -20.5 6.6 3.8 68 68 A N E -M 87 0C 104 -2,-0.4 19,-0.2 19,-0.3 18,-0.1 -0.463 14.3-168.4 -75.4 153.3 -23.6 5.3 5.4 69 69 A L E - 0 0 42 17,-1.7 18,-0.2 2,-0.1 -1,-0.1 0.713 23.6-140.7-113.4 -33.3 -23.9 5.2 9.1 70 70 A G E + 0 0 50 16,-1.2 17,-0.1 1,-0.3 -2,-0.1 0.138 55.7 126.7 96.7 -16.6 -26.9 3.1 9.6 71 71 A K E - 0 0 83 15,-0.2 15,-3.3 1,-0.1 -1,-0.3 -0.524 57.3-119.2 -86.1 142.2 -28.4 5.0 12.5 72 72 A P E -M 85 0C 101 0, 0.0 2,-0.4 0, 0.0 13,-0.2 -0.327 20.4-154.9 -74.9 155.1 -32.0 6.4 12.5 73 73 A L E +M 84 0C 5 11,-2.5 11,-2.6 32,-0.1 2,-0.4 -0.999 14.8 173.0-132.5 131.5 -32.9 10.1 12.8 74 74 A S E +M 83 0C 61 -2,-0.4 2,-0.4 9,-0.2 9,-0.2 -0.964 5.1 176.6-138.3 123.1 -36.2 11.5 14.2 75 75 A I E -M 82 0C 7 7,-2.7 7,-2.4 -2,-0.4 2,-0.5 -0.993 12.1-164.9-131.1 130.2 -36.7 15.2 14.8 76 76 A H E -M 81 0C 110 -2,-0.4 253,-3.0 5,-0.2 5,-0.2 -0.961 13.5-171.8-110.0 129.6 -39.8 17.0 15.9 77 77 A Y B -P 328 0E 8 3,-2.7 3,-0.3 -2,-0.5 251,-0.2 -0.673 42.8-102.3-109.0 170.3 -40.0 20.8 15.5 78 78 A G S S+ 0 0 40 249,-2.0 2,-0.5 248,-0.7 249,-0.2 0.901 122.1 24.0 -54.7 -38.8 -42.5 23.4 16.7 79 79 A T S S- 0 0 36 247,-1.8 -1,-0.3 248,-0.2 247,-0.2 -0.966 128.3 -7.0-128.2 113.4 -43.8 23.2 13.1 80 80 A G - 0 0 20 -2,-0.5 -3,-2.7 -3,-0.3 2,-0.3 -0.122 59.6-141.6 96.1 167.3 -43.1 20.1 11.2 81 81 A S E -M 76 0C 23 29,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.972 7.3-158.7-160.0 167.8 -41.1 16.9 11.7 82 82 A M E -M 75 0C 2 -7,-2.4 -7,-2.7 -2,-0.3 2,-0.3 -0.994 8.4-158.4-153.3 153.0 -38.9 14.4 9.9 83 83 A Q E +MN 74 108C 98 25,-2.1 24,-3.2 -2,-0.3 25,-1.8 -0.940 33.1 136.6-121.9 153.0 -37.5 10.9 10.0 84 84 A G E -MN 73 106C 4 -11,-2.6 -11,-2.5 -2,-0.3 2,-0.4 -0.939 46.6 -93.1-169.0-168.6 -34.4 9.8 8.2 85 85 A I E -MN 72 105C 63 20,-1.9 20,-2.1 -2,-0.3 2,-0.2 -0.996 35.1-124.5-131.1 134.3 -31.2 7.9 8.3 86 86 A L E + N 0 104C 0 -15,-3.3 -17,-1.7 -2,-0.4 -16,-1.2 -0.462 35.8 156.7 -79.6 146.2 -27.7 9.2 9.2 87 87 A G E -MN 68 103C 0 16,-1.8 16,-2.4 -19,-0.2 2,-0.4 -0.881 35.3-109.5-147.6-177.5 -24.7 9.0 6.9 88 88 A Y E +MN 67 102C 76 -21,-3.3 -21,-2.4 -2,-0.3 2,-0.3 -0.962 42.7 141.1-120.0 141.9 -21.4 10.8 6.4 89 89 A D E - N 0 101C 1 12,-1.7 12,-2.6 -2,-0.4 2,-0.4 -0.966 51.4 -85.7-162.8 171.6 -20.4 13.0 3.5 90 90 A T E - 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