==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 26-FEB-90 3CMS . COMPND 2 MOLECULE: CHYMOSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.NEWMAN,C.FRAZAO,A.SHEARER,I.J.TICKLE,T.L.BLUNDELL . 320 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14333.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 238 74.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 34.4 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 1.6 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 . 41 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 28 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.6 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 3 1 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 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 PARALLEL BRIDGES PER LADDER . 1 4 3 5 2 3 0 1 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 1 0 1 0 1 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 -2 A G 0 0 76 0, 0.0 2,-0.3 0, 0.0 147,-0.2 0.000 360.0 360.0 360.0 -40.3 31.9 18.8 13.7 2 -1 A E - 0 0 77 148,-0.1 147,-4.8 2,-0.0 148,-0.6 -0.950 360.0-159.7-147.1 161.9 33.5 20.8 16.6 3 1 A V - 0 0 66 -2,-0.3 2,-0.4 145,-0.2 166,-0.2 -1.000 21.2-174.6-125.3 119.1 34.5 23.8 18.6 4 2 A A E -A 168 0A 0 164,-1.4 164,-3.4 -2,-0.4 2,-0.4 -0.931 8.7-162.8-119.9 140.8 37.3 23.7 21.0 5 3 A S E -A 167 0A 57 -2,-0.4 162,-0.2 162,-0.2 90,-0.1 -0.997 3.9-168.7-119.1 128.9 38.5 26.5 23.4 6 4 A V E -A 166 0A 6 160,-2.6 160,-1.4 -2,-0.4 2,-0.1 -0.930 17.5-138.7-121.6 105.9 41.9 26.3 25.0 7 5 A P E -A 165 0A 84 0, 0.0 12,-0.4 0, 0.0 2,-0.4 -0.459 23.6-147.8 -62.4 130.4 42.6 28.8 27.9 8 6 A L E -A 164 0A 6 156,-3.2 156,-0.5 -2,-0.1 2,-0.4 -0.778 8.2-155.5-104.1 149.2 46.1 30.1 27.5 9 7 A T E -F 17 0B 86 8,-2.3 8,-1.6 -2,-0.4 2,-0.6 -0.888 17.0-133.2-112.6 141.9 48.4 31.1 30.3 10 8 A N E -F 16 0B 38 -2,-0.4 2,-1.6 151,-0.3 6,-0.2 -0.916 12.1-146.9-123.1 126.9 51.1 33.5 29.7 11 9 A Y E >> S-F 15 0B 110 4,-0.8 3,-2.0 -2,-0.6 4,-1.1 -0.786 82.4 -59.4 -82.1 91.0 54.7 33.4 30.7 12 10 A L T 34 S- 0 0 92 -2,-1.6 -1,-0.2 1,-0.3 4,-0.1 0.607 95.1 -55.2 30.3 60.6 54.8 37.2 31.2 13 11 A D T 34 S+ 0 0 52 2,-0.3 -1,-0.3 1,-0.1 285,-0.1 0.440 126.6 90.5 68.8 -1.9 53.8 38.5 27.7 14 12 A S T <4 S+ 0 0 59 -3,-2.0 2,-0.3 1,-0.3 -2,-0.2 0.751 94.4 17.6 -94.7 -25.4 57.0 36.3 26.1 15 13 A Q E < -F 11 0B 24 -4,-1.1 -4,-0.8 205,-0.1 2,-0.4 -0.968 61.9-152.3-144.6 147.8 55.1 33.0 25.3 16 14 A Y E +F 10 0B 6 -2,-0.3 17,-1.2 201,-0.3 2,-0.2 -0.878 34.3 172.1-128.9 89.2 51.3 32.2 25.0 17 15 A F E -FG 9 32B 10 -8,-1.6 -8,-2.3 -2,-0.4 15,-0.2 -0.658 14.9-173.2-108.2 167.5 50.9 28.4 25.9 18 16 A G E - G 0 31B 2 13,-2.9 13,-3.5 -10,-0.2 2,-0.4 -0.893 29.2 -91.4-150.3 170.0 48.1 25.8 26.5 19 17 A K E + G 0 30B 98 -12,-0.4 75,-0.3 11,-0.2 2,-0.3 -0.745 38.2 167.7 -91.4 136.0 47.3 22.2 27.7 20 18 A I E - G 0 29B 0 9,-2.6 9,-2.8 -2,-0.4 2,-0.4 -0.901 24.3-137.5-136.4 158.6 47.1 19.3 25.3 21 19 A Y E -HG 92 28B 80 71,-2.5 71,-2.8 -2,-0.3 2,-0.4 -0.975 16.8-166.7-124.5 136.3 47.0 15.6 26.2 22 20 A L E > +HG 91 27B 0 5,-2.8 5,-2.6 -2,-0.4 69,-0.2 -0.957 43.8 8.4-127.5 136.6 48.9 13.0 24.3 23 21 A G T 5S- 0 0 5 67,-2.5 40,-0.1 -2,-0.4 66,-0.1 -0.270 89.1 -49.9 86.5 174.3 48.6 9.2 24.3 24 22 A T T 5S+ 0 0 54 1,-0.2 40,-2.8 2,-0.1 41,-0.3 -0.965 134.2 26.2-135.5 107.8 46.2 6.6 25.8 25 23 A P T 5S- 0 0 93 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.597 121.6-105.9 -67.9 160.0 45.7 7.1 28.7 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.288 29.0-158.3 -80.5 139.8 46.5 10.8 28.2 27 25 A Q E < -G 22 0B 37 -5,-2.6 -5,-2.8 29,-0.0 2,-0.4 -0.908 23.9-119.5-103.0 140.8 49.6 12.4 29.4 28 26 A E E +G 21 0B 77 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.726 33.0 169.1-102.0 136.8 49.7 16.1 29.9 29 27 A F E -G 20 0B 0 -9,-2.8 -9,-2.6 -2,-0.4 2,-0.5 -0.915 28.4-136.9-137.9 153.9 51.7 18.7 28.2 30 28 A T E -G 19 0B 24 -2,-0.3 90,-3.3 -11,-0.2 91,-1.6 -0.939 33.2-175.3-107.5 127.3 51.9 22.5 27.9 31 29 A V E -Gi 18 121B 0 -13,-3.5 -13,-2.9 -2,-0.5 2,-0.6 -0.935 29.4-121.8-132.7 153.1 52.6 23.7 24.4 32 30 A L E -Gi 17 122B 0 89,-2.0 91,-2.6 -2,-0.3 2,-0.7 -0.800 26.0-139.0 -90.3 111.1 53.2 27.0 22.6 33 31 A F E - i 0 123B 4 -17,-1.2 2,-0.6 -2,-0.6 91,-0.2 -0.770 29.0-166.7 -82.7 105.9 50.6 27.4 19.8 34 32 A D E > - i 0 124B 5 89,-1.9 91,-3.0 -2,-0.7 3,-1.1 -0.939 28.8-177.8-112.9 93.8 52.8 28.7 17.1 35 33 A T T 3 S+ 0 0 1 -2,-0.6 156,-0.6 1,-0.2 92,-0.1 0.454 85.1 66.2 -74.1 -8.3 51.5 30.4 13.9 36 34 A G T 3 S+ 0 0 13 154,-0.1 2,-0.3 90,-0.1 -1,-0.2 0.386 106.1 34.7 -95.4 7.5 55.0 30.8 12.7 37 35 A S < - 0 0 26 -3,-1.1 89,-2.3 86,-0.1 88,-1.1 -0.939 58.9-150.6-142.7 176.8 55.7 27.0 12.3 38 36 A S + 0 0 1 92,-0.4 100,-0.2 86,-0.3 93,-0.2 0.489 63.1 96.5-130.4 -5.4 53.8 23.8 11.3 39 37 A D - 0 0 8 91,-0.2 85,-1.7 98,-0.1 2,-0.4 -0.532 55.9-150.0 -87.5 147.6 55.4 20.9 13.2 40 38 A F E +J 123 0B 1 83,-0.2 64,-2.1 -2,-0.2 2,-0.3 -0.955 27.6 152.8-118.8 128.5 54.2 19.5 16.6 41 39 A W E -Jk 122 104B 4 81,-2.2 81,-1.0 -2,-0.4 64,-0.2 -0.999 21.9-170.5-156.8 155.5 56.5 17.9 19.2 42 40 A V E - k 0 105B 0 62,-1.7 64,-1.9 -2,-0.3 79,-0.1 -0.902 41.3 -89.2-139.3 155.4 57.0 17.3 22.9 43 41 A P E - k 0 106B 0 0, 0.0 15,-3.4 0, 0.0 2,-0.3 -0.352 44.0-155.7 -62.6 150.1 60.0 16.0 24.9 44 42 A S B > -n 58 0C 0 62,-0.7 3,-2.2 13,-0.3 15,-0.2 -0.909 32.6-102.9-118.0 161.5 60.3 12.2 25.3 45 43 A I T 3 S+ 0 0 35 13,-2.1 14,-0.1 -2,-0.3 62,-0.1 0.534 117.3 67.7 -45.7 -19.7 62.0 9.8 27.8 46 44 A Y T 3 S+ 0 0 126 60,-0.4 2,-0.7 12,-0.2 -1,-0.3 0.425 82.2 92.8 -87.9 -3.5 64.8 9.2 25.2 47 45 A a < + 0 0 0 -3,-2.2 61,-0.2 59,-0.2 60,-0.1 -0.829 47.0 172.7 -95.3 115.2 65.8 12.8 25.7 48 46 A K + 0 0 140 59,-0.7 -1,-0.1 -2,-0.7 5,-0.1 0.497 35.5 121.7-102.8 -3.0 68.5 13.2 28.3 49 47 A S S >> S- 0 0 26 58,-0.3 4,-1.9 1,-0.1 3,-1.0 -0.214 74.9-114.5 -58.6 150.2 69.2 16.9 27.9 50 48 A N H 3> S+ 0 0 115 1,-0.3 4,-1.3 2,-0.2 -1,-0.1 0.859 116.6 58.4 -54.7 -38.1 68.8 19.1 31.0 51 49 A A H 34 S+ 0 0 0 58,-0.5 -1,-0.3 60,-0.2 -2,-0.1 0.851 106.2 50.1 -63.1 -27.2 65.9 21.0 29.3 52 50 A a H X4 S+ 0 0 0 -3,-1.0 3,-1.7 1,-0.2 -1,-0.2 0.907 106.4 52.8 -78.4 -37.3 64.2 17.7 29.0 53 51 A K H 3< S+ 0 0 130 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.705 106.2 55.6 -67.0 -20.5 64.7 16.8 32.6 54 52 A N T 3< S+ 0 0 101 -4,-1.3 -1,-0.3 -5,-0.2 2,-0.2 0.246 111.1 51.7 -96.7 10.9 63.2 20.1 33.6 55 53 A H S < S- 0 0 28 -3,-1.7 2,-0.3 -5,-0.1 65,-0.1 -0.808 97.7 -74.8-138.4 176.4 60.0 19.4 31.6 56 54 A Q - 0 0 107 -2,-0.2 2,-0.5 -26,-0.1 -2,-0.1 -0.603 46.1-157.3 -75.1 129.2 57.3 16.8 31.0 57 55 A R - 0 0 93 -2,-0.3 2,-0.3 -15,-0.1 -13,-0.3 -0.956 15.9-122.4-117.2 128.7 58.5 13.9 28.9 58 56 A F B -n 44 0C 0 -15,-3.4 -13,-2.1 -2,-0.5 -12,-0.2 -0.517 19.4-158.6 -70.7 127.6 56.3 11.6 26.9 59 57 A D > - 0 0 14 -2,-0.3 3,-1.5 -15,-0.2 4,-0.1 -0.894 8.9-174.3-107.0 97.4 56.6 8.0 27.9 60 58 A P G > S+ 0 0 9 0, 0.0 3,-2.5 0, 0.0 6,-0.3 0.823 77.9 75.6 -62.9 -29.6 55.4 5.9 25.0 61 59 A R G 3 S+ 0 0 194 1,-0.3 -3,-0.0 -3,-0.1 -2,-0.0 0.791 96.6 49.0 -50.4 -27.8 55.8 2.8 27.1 62 60 A K G < S+ 0 0 143 -3,-1.5 2,-0.6 -37,-0.0 -1,-0.3 0.403 95.9 87.5 -99.4 6.7 52.5 3.8 28.9 63 61 A S X - 0 0 14 -3,-2.5 3,-0.7 -4,-0.1 -40,-0.1 -0.921 56.4-161.7-116.5 127.3 50.5 4.5 25.8 64 62 A S T 3 S+ 0 0 96 -40,-2.8 -1,-0.1 -2,-0.6 -3,-0.1 0.488 90.0 49.1 -82.3 -2.1 48.6 1.9 24.1 65 63 A T T 3 S+ 0 0 57 -41,-0.3 -1,-0.2 -5,-0.1 35,-0.1 0.462 78.7 120.7-119.4 1.2 48.3 3.8 20.9 66 64 A F < + 0 0 52 -3,-0.7 2,-0.3 -6,-0.3 23,-0.2 -0.310 33.3 179.6 -69.2 147.7 51.8 4.9 20.2 67 65 A Q E -L 88 0B 109 21,-1.6 21,-1.5 -2,-0.0 -3,-0.0 -0.794 22.1-137.7-154.0 109.3 53.5 3.8 17.1 68 66 A N E +L 87 0B 91 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.138 18.4 179.7 -58.4 153.7 57.0 4.8 16.2 69 67 A L E - 0 0 65 17,-1.4 18,-0.2 2,-0.1 2,-0.2 0.437 29.2-144.5-134.7 -24.5 57.4 5.7 12.6 70 68 A G E + 0 0 34 16,-1.3 17,-0.1 1,-0.2 -2,-0.1 -0.026 47.8 138.8 81.6 -25.2 61.1 6.4 12.9 71 69 A K E - 0 0 79 -2,-0.2 15,-3.5 14,-0.1 -1,-0.2 -0.239 53.5-115.3 -54.8 135.1 61.4 9.3 10.6 72 70 A P E -L 85 0B 93 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.318 21.3-156.9 -68.1 160.7 63.8 12.1 12.0 73 71 A L E +L 84 0B 3 11,-1.6 11,-2.0 32,-0.1 2,-0.5 -0.976 12.3 176.2-141.6 112.6 62.8 15.6 12.9 74 72 A S E +L 83 0B 73 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.974 13.6 166.0-122.2 118.2 65.3 18.6 13.1 75 73 A I E -L 82 0B 31 7,-1.9 7,-2.5 -2,-0.5 2,-0.4 -0.958 24.8-147.9-130.7 150.6 63.8 22.0 13.8 76 74 A H E +L 81 0B 146 -2,-0.3 2,-0.3 5,-0.2 5,-0.3 -0.980 20.7 168.8-124.5 122.7 65.3 25.3 14.8 77 75 A Y E > -L 80 0B 47 3,-2.9 3,-2.4 -2,-0.4 2,-0.3 -0.999 61.1 -36.9-135.4 128.6 63.4 27.9 17.2 78 76 A G T 3 S- 0 0 68 -2,-0.3 35,-0.0 1,-0.3 -2,-0.0 -0.421 125.8 -27.4 61.3-122.0 64.9 31.0 18.9 79 77 A T T 3 S+ 0 0 131 -2,-0.3 2,-0.4 2,-0.0 34,-0.3 -0.160 124.6 100.7-112.2 33.2 68.4 30.1 19.9 80 78 A G E < -L 77 0B 4 -3,-2.4 -3,-2.9 33,-0.1 2,-0.3 -0.930 50.5-168.6-128.4 147.2 67.3 26.5 20.1 81 79 A S E -L 76 0B 52 29,-0.4 2,-0.4 -2,-0.4 -5,-0.2 -0.939 9.4-163.9-129.5 147.2 67.5 23.4 18.1 82 80 A M E -L 75 0B 5 -7,-2.5 -7,-1.9 -2,-0.3 2,-0.4 -0.956 4.9-167.4-140.6 132.0 65.6 20.3 18.7 83 81 A Q E +LM 74 108B 104 25,-2.2 24,-3.5 -2,-0.4 25,-1.9 -0.995 27.3 134.9-118.8 140.2 66.2 16.7 17.3 84 82 A G E -LM 73 106B 3 -11,-2.0 -11,-1.6 -2,-0.4 2,-0.4 -0.915 45.4 -98.0-163.2-169.8 63.6 14.0 17.7 85 83 A I E -LM 72 105B 56 20,-2.2 20,-1.4 -2,-0.3 2,-0.2 -0.978 31.3-118.8-129.9 142.8 61.7 11.2 16.0 86 84 A L E + M 0 104B 0 -15,-3.5 -17,-1.4 -2,-0.4 -16,-1.3 -0.541 40.2 155.7 -81.0 146.0 58.3 11.1 14.5 87 85 A G E -LM 68 103B 0 16,-1.8 16,-2.5 -19,-0.2 2,-0.4 -0.849 35.1-109.9-152.3-179.6 55.6 8.8 15.8 88 86 A Y E +LM 67 102B 61 -21,-1.5 -21,-1.6 -2,-0.3 2,-0.3 -0.949 42.2 136.9-124.9 142.0 51.8 8.5 15.9 89 87 A D E - 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