==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ACID PROTEINASE) 01-NOV-91 4CMS . COMPND 2 MOLECULE: CHYMOSIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR M.NEWMAN,C.FRAZAO,G.KHAN,I.J.TICKLE,T.L.BLUNDELL,M.SAFRO, . 320 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14021.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 235 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 33.8 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 . 39 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 9.1 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 . 2 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 5 2 6 1 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 74 0, 0.0 148,-0.3 0, 0.0 147,-0.3 0.000 360.0 360.0 360.0 86.1 32.1 19.5 13.1 2 -1 A E B -a 148 0A 91 145,-0.8 147,-3.6 148,-0.1 2,-0.5 -0.690 360.0-133.4-130.6 176.2 33.2 20.8 16.4 3 1 A V - 0 0 64 -2,-0.2 2,-0.5 145,-0.2 92,-0.3 -0.933 16.7-174.9-134.8 124.8 34.5 23.6 18.6 4 2 A A E -B 168 0B 0 164,-1.5 164,-2.5 -2,-0.5 2,-0.5 -0.943 10.2-156.6-112.7 138.5 37.3 23.4 21.1 5 3 A S E -B 167 0B 57 -2,-0.5 162,-0.3 162,-0.2 -2,-0.0 -0.968 7.4-168.1-105.3 130.5 38.3 26.3 23.3 6 4 A V E -B 166 0B 6 160,-4.2 160,-1.7 -2,-0.5 -2,-0.0 -0.846 17.2-139.5-117.2 100.7 41.9 26.2 24.6 7 5 A P E -B 165 0B 79 0, 0.0 12,-0.3 0, 0.0 158,-0.3 -0.193 19.2-141.2 -50.9 121.6 42.5 28.7 27.4 8 6 A L - 0 0 12 156,-2.5 2,-0.4 148,-0.2 10,-0.2 -0.634 11.3-158.6 -91.0 149.1 45.9 30.2 27.0 9 7 A T E -G 17 0C 76 8,-2.5 8,-2.4 -2,-0.3 2,-0.7 -0.951 16.0-130.1-116.7 145.4 48.2 31.1 29.9 10 8 A N E -G 16 0C 35 -2,-0.4 2,-2.0 151,-0.2 6,-0.2 -0.789 12.8-157.6-107.7 121.4 51.0 33.6 29.6 11 9 A Y E >> S-G 15 0C 101 4,-2.9 3,-1.0 -2,-0.7 4,-0.8 -0.598 86.1 -55.7 -80.0 77.4 54.5 33.2 30.6 12 10 A L T 34 S- 0 0 104 -2,-2.0 -1,-0.2 1,-0.3 4,-0.1 0.520 94.7 -58.7 67.4 26.9 54.7 37.0 30.9 13 11 A D T 34 S+ 0 0 41 2,-0.4 -1,-0.3 264,-0.0 3,-0.1 0.472 132.1 80.9 95.1 -7.3 53.6 38.3 27.5 14 12 A S T <4 S+ 0 0 55 -3,-1.0 2,-0.4 1,-0.3 -2,-0.2 0.667 94.8 30.6-106.8 -34.3 56.4 36.3 25.9 15 13 A Q E < -G 11 0C 16 -4,-0.8 -4,-2.9 205,-0.1 2,-0.6 -0.991 59.3-168.1-132.4 122.1 55.0 32.8 25.8 16 14 A Y E +G 10 0C 4 -2,-0.4 17,-0.9 201,-0.3 2,-0.3 -0.907 26.8 171.4-111.6 110.3 51.2 31.9 25.3 17 15 A F E -GH 9 32C 17 -8,-2.4 -8,-2.5 -2,-0.6 2,-0.3 -0.739 15.9-172.4-120.9 163.0 50.8 28.2 26.1 18 16 A G E - H 0 31C 3 13,-1.8 13,-2.5 -2,-0.3 2,-0.4 -0.920 27.5 -96.6-148.5 168.5 48.0 25.7 26.5 19 17 A K E + H 0 30C 93 -12,-0.3 75,-0.3 -2,-0.3 2,-0.3 -0.731 36.4 165.0 -96.4 143.6 47.3 22.1 27.6 20 18 A I E - H 0 29C 0 9,-2.0 9,-2.5 -2,-0.4 2,-0.4 -0.901 28.3-129.2-140.4 159.6 46.9 19.1 25.2 21 19 A Y E -IH 92 28C 81 71,-2.0 71,-2.0 -2,-0.3 2,-0.4 -0.926 16.4-164.8-116.6 144.1 46.9 15.3 26.0 22 20 A L E > +IH 91 27C 0 5,-1.7 5,-3.2 -2,-0.4 69,-0.2 -0.987 48.1 3.0-123.9 129.8 49.0 12.8 24.1 23 21 A G T 5S- 0 0 5 67,-2.9 40,-0.1 -2,-0.4 66,-0.1 -0.103 87.9 -41.2 96.2 175.2 48.5 9.0 24.3 24 22 A T T 5S+ 0 0 53 1,-0.3 40,-2.6 2,-0.1 41,-0.2 -0.947 133.7 20.6-133.8 97.5 46.3 6.3 25.7 25 23 A P T 5S- 0 0 91 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.507 122.8-100.7 -76.5 164.3 45.6 7.0 28.5 26 24 A P T 5 - 0 0 79 0, 0.0 2,-0.3 0, 0.0 -3,-0.2 -0.296 28.9-156.1 -76.8 132.2 46.4 10.7 28.0 27 25 A Q E < -H 22 0C 29 -5,-3.2 -5,-1.7 -2,-0.1 2,-0.5 -0.725 22.3-125.9 -98.7 141.1 49.6 12.4 29.1 28 26 A E E +H 21 0C 77 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.834 31.4 170.8-104.0 128.4 49.5 16.1 29.7 29 27 A F E -H 20 0C 0 -9,-2.5 -9,-2.0 -2,-0.5 2,-0.5 -0.906 30.6-131.0-124.8 154.4 51.8 18.6 28.0 30 28 A T E -H 19 0C 18 -2,-0.3 90,-3.2 -11,-0.2 91,-1.5 -0.973 33.1-166.2-105.1 122.2 51.8 22.4 27.8 31 29 A V E -Hj 18 121C 0 -13,-2.5 -13,-1.8 -2,-0.5 2,-0.9 -0.822 24.5-134.2-113.4 130.4 52.2 23.5 24.2 32 30 A L E -Hj 17 122C 3 89,-2.3 91,-2.4 -2,-0.3 2,-0.6 -0.837 27.7-139.0 -85.5 116.5 53.1 26.9 22.7 33 31 A F E - j 0 123C 12 -2,-0.9 2,-0.5 -17,-0.9 91,-0.2 -0.724 26.8-167.0 -75.4 114.6 50.5 27.2 19.8 34 32 A D E > - j 0 124C 15 89,-2.4 91,-2.9 -2,-0.6 3,-1.4 -0.912 31.2-177.6-121.4 95.5 52.6 28.6 17.0 35 33 A T T 3 S+ 0 0 2 -2,-0.5 156,-0.4 1,-0.3 92,-0.1 0.549 86.2 70.9 -65.3 -10.3 51.2 30.1 13.8 36 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 90,-0.1 -1,-0.3 0.366 105.4 28.2 -86.6 5.5 54.9 30.6 12.8 37 35 A S < - 0 0 34 -3,-1.4 88,-1.6 86,-0.1 89,-1.2 -0.931 60.7-146.5-155.4 162.8 55.6 26.8 12.3 38 36 A S + 0 0 1 92,-0.5 100,-0.3 86,-0.4 2,-0.2 0.366 64.2 96.8-113.9 -5.9 53.6 23.7 11.3 39 37 A D - 0 0 15 91,-0.2 85,-1.8 98,-0.1 2,-0.4 -0.515 56.0-148.2 -95.7 153.4 55.2 20.8 13.2 40 38 A F E +K 123 0C 3 83,-0.2 64,-2.3 -2,-0.2 2,-0.3 -0.938 28.1 148.8-120.9 133.9 54.1 19.3 16.5 41 39 A W E -Kl 122 104C 2 81,-2.3 81,-1.1 -2,-0.4 64,-0.2 -0.989 23.4-166.6-161.4 167.0 56.4 17.8 19.2 42 40 A V E - l 0 105C 0 62,-1.9 64,-2.4 -2,-0.3 2,-0.2 -0.932 41.0 -88.9-141.7 157.9 57.0 17.1 22.8 43 41 A P E - l 0 106C 0 0, 0.0 15,-2.8 0, 0.0 2,-0.2 -0.550 47.0-153.5 -70.5 146.9 60.0 16.0 24.9 44 42 A S B > -o 58 0D 0 62,-0.7 3,-1.9 13,-0.3 15,-0.2 -0.638 31.8-104.7-111.8 155.4 60.3 12.2 25.2 45 43 A I T 3 S+ 0 0 39 13,-2.7 14,-0.1 1,-0.3 62,-0.1 0.726 118.1 69.9 -65.7 -10.0 61.8 9.8 27.7 46 44 A Y T 3 S+ 0 0 144 60,-0.3 2,-0.5 12,-0.2 -1,-0.3 0.462 81.0 90.3 -78.2 -4.9 64.5 9.4 25.1 47 45 A a < + 0 0 0 -3,-1.9 61,-0.2 59,-0.2 60,-0.1 -0.744 45.9 176.1 -87.7 122.5 65.8 12.9 25.8 48 46 A K + 0 0 159 59,-0.7 -1,-0.1 -2,-0.5 60,-0.1 0.406 38.6 124.7-112.5 11.8 68.4 13.3 28.4 49 47 A S S > S- 0 0 12 58,-0.3 4,-1.9 1,-0.1 3,-0.2 -0.161 72.8-119.2 -54.1 149.2 68.9 17.1 27.9 50 48 A N H > S+ 0 0 122 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.823 116.7 61.0 -65.2 -21.6 68.5 19.2 31.1 51 49 A A H 4 S+ 0 0 0 58,-0.5 -1,-0.2 2,-0.2 61,-0.0 0.925 106.9 46.5 -66.9 -36.7 65.7 21.0 29.2 52 50 A a H >4 S+ 0 0 0 -3,-0.2 3,-1.4 1,-0.2 -2,-0.2 0.845 108.7 52.3 -65.8 -46.6 64.0 17.7 29.1 53 51 A K H 3< S+ 0 0 133 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.732 107.3 55.6 -61.8 -30.8 64.5 16.8 32.7 54 52 A N T 3< S+ 0 0 95 -4,-1.4 -1,-0.3 -5,-0.2 2,-0.2 0.301 112.7 46.2 -80.8 -0.1 63.0 20.2 33.5 55 53 A H S < S- 0 0 31 -3,-1.4 2,-0.4 65,-0.0 65,-0.1 -0.762 97.9 -68.6-135.3-174.2 59.8 19.4 31.6 56 54 A Q - 0 0 87 -2,-0.2 2,-0.4 -26,-0.1 -26,-0.1 -0.703 47.4-153.3 -75.5 127.6 57.1 16.8 30.9 57 55 A R - 0 0 86 -2,-0.4 2,-0.4 -15,-0.1 -13,-0.3 -0.913 14.7-123.6-109.8 126.7 58.4 13.7 29.0 58 56 A F B -o 44 0D 0 -15,-2.8 -13,-2.7 -2,-0.4 -12,-0.2 -0.623 20.8-159.5 -67.4 123.9 56.3 11.5 26.7 59 57 A D > - 0 0 14 -2,-0.4 3,-1.7 -15,-0.2 4,-0.1 -0.892 9.8-176.1-103.6 92.1 56.4 7.9 27.9 60 58 A P G > S+ 0 0 11 0, 0.0 3,-0.9 0, 0.0 6,-0.3 0.570 79.4 70.3 -64.3 -19.2 55.4 5.8 24.9 61 59 A R G 3 S+ 0 0 191 1,-0.2 3,-0.0 -3,-0.1 -3,-0.0 0.475 97.9 54.3 -70.1 -9.9 55.6 2.6 27.0 62 60 A K G < S+ 0 0 140 -3,-1.7 2,-0.6 1,-0.1 -1,-0.2 0.458 95.1 81.7-107.9 3.1 52.5 4.0 28.8 63 61 A S X - 0 0 11 -3,-0.9 3,-1.1 1,-0.1 -1,-0.1 -0.940 53.8-166.2-120.8 111.3 50.4 4.5 25.6 64 62 A S T 3 S+ 0 0 100 -40,-2.6 -1,-0.1 -2,-0.6 -3,-0.0 0.630 93.1 55.2 -55.5 -22.4 48.5 1.8 23.9 65 63 A T T 3 S+ 0 0 55 -41,-0.2 -1,-0.2 25,-0.1 -42,-0.1 0.578 81.3 123.0 -98.1 -6.3 48.1 4.0 20.9 66 64 A F < + 0 0 49 -3,-1.1 2,-0.3 -6,-0.3 23,-0.2 -0.266 32.4 177.3 -69.2 143.2 51.8 4.7 20.3 67 65 A Q E -M 88 0C 113 21,-1.5 21,-1.9 -2,-0.0 -1,-0.0 -0.884 23.7-136.9-151.7 104.5 53.6 4.0 17.0 68 66 A N E -M 87 0C 100 -2,-0.3 19,-0.2 19,-0.2 18,-0.1 -0.516 15.2-174.6 -69.7 136.6 57.1 4.7 16.2 69 67 A L E - 0 0 52 17,-1.8 2,-1.9 2,-0.2 18,-0.2 0.435 23.2-145.4 -91.9 -23.6 57.6 6.1 12.8 70 68 A G E + 0 0 37 16,-0.9 16,-0.1 1,-0.2 17,-0.1 -0.291 55.9 129.7 84.3 -60.5 61.4 6.2 12.8 71 69 A K E - 0 0 79 -2,-1.9 15,-4.7 14,-0.2 -1,-0.2 0.228 56.1-126.6 -36.4 133.2 61.4 9.4 10.7 72 70 A P E -M 85 0C 91 0, 0.0 2,-0.4 0, 0.0 13,-0.3 -0.548 18.0-158.8 -94.0 152.1 63.5 12.2 12.1 73 71 A L E -M 84 0C 4 11,-2.1 11,-1.5 -2,-0.2 2,-0.4 -0.995 8.0-178.3-131.8 127.8 62.6 15.8 12.9 74 72 A S E +M 83 0C 90 -2,-0.4 2,-0.3 9,-0.2 9,-0.2 -0.995 13.8 165.6-121.9 127.4 64.9 18.8 13.3 75 73 A I E -M 82 0C 23 7,-1.7 7,-2.1 -2,-0.4 2,-0.4 -0.902 27.1-135.6-136.4 161.0 63.5 22.3 14.2 76 74 A H E +M 81 0C 145 -2,-0.3 2,-0.3 5,-0.2 5,-0.3 -0.988 19.5 173.4-122.2 130.8 64.8 25.8 15.5 77 75 A Y E > -M 80 0C 50 3,-3.0 3,-2.3 -2,-0.4 2,-0.1 -0.974 69.9 -35.4-127.6 109.9 63.1 27.9 18.2 78 76 A G T 3 S- 0 0 66 -2,-0.3 0, 0.0 1,-0.3 0, 0.0 -0.572 123.7 -33.5 73.0-147.3 65.0 31.0 19.3 79 77 A T T 3 S+ 0 0 143 -2,-0.1 -1,-0.3 -3,-0.1 2,-0.2 0.358 124.0 101.9 -86.4 8.5 68.7 30.2 19.2 80 78 A G E < -M 77 0C 4 -3,-2.3 -3,-3.0 32,-0.0 2,-0.3 -0.671 54.1-162.4-106.2 154.8 67.8 26.7 20.2 81 79 A S E -M 76 0C 46 29,-0.4 2,-0.4 -5,-0.3 -5,-0.2 -0.873 4.2-156.2-128.5 148.3 67.5 23.5 18.1 82 80 A M E -M 75 0C 4 -7,-2.1 -7,-1.7 -2,-0.3 2,-0.3 -0.984 1.8-157.2-135.2 146.9 65.7 20.2 18.9 83 81 A Q E +MN 74 108C 118 25,-1.7 24,-3.2 -2,-0.4 25,-2.0 -0.837 31.1 147.0-111.7 138.0 66.4 16.7 17.5 84 82 A G E -MN 73 106C 2 -11,-1.5 -11,-2.1 -2,-0.3 2,-0.4 -0.978 41.9-111.9-162.0-179.6 63.5 14.1 17.7 85 83 A I E -MN 72 105C 52 20,-2.1 20,-1.3 -2,-0.3 -14,-0.2 -0.998 31.3-117.0-125.8 137.9 61.9 11.2 16.0 86 84 A L E + N 0 104C 1 -15,-4.7 -17,-1.8 -2,-0.4 -16,-0.9 -0.244 42.2 163.5 -59.9 143.0 58.4 11.2 14.3 87 85 A G E -MN 68 103C 0 16,-1.8 16,-2.0 -19,-0.2 2,-0.4 -0.910 31.7-117.5-147.8 175.4 55.8 8.8 15.9 88 86 A Y E +MN 67 102C 58 -21,-1.9 -21,-1.5 -2,-0.3 2,-0.3 -0.970 43.2 133.7-113.3 150.8 52.0 8.4 15.8 89 87 A D E - 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