==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER COMPLEX (PROTEINASE/INHIBITOR) 27-SEP-82 1TPA . COMPND 2 MOLECULE: ANHYDRO-TRYPSIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR R.HUBER,W.BODE,J.DEISENHOFER . 281 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11858.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 61.2 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 . 79 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 25 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.7 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 0 1 1 1 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 . 4 2 2 5 2 1 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 16 E I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 117.0 19.8 64.9 13.6 2 17 E V B +A 171 0A 7 169,-3.0 169,-2.2 1,-0.2 123,-0.1 -0.864 360.0 10.8 -99.8 122.8 23.6 65.5 13.2 3 18 E G S S+ 0 0 42 121,-0.5 -1,-0.2 -2,-0.5 169,-0.1 0.571 100.8 119.5 86.6 18.9 25.8 62.4 13.4 4 19 E G - 0 0 32 -3,-0.3 2,-0.3 167,-0.2 134,-0.2 0.173 54.3-118.8-101.2-160.2 23.0 59.9 13.3 5 20 E Y E -B 137 0B 100 132,-2.0 132,-2.6 -3,-0.1 2,-0.4 -0.932 35.9 -84.9-138.2 158.2 22.0 57.1 11.0 6 21 E T E -B 136 0B 74 -2,-0.3 130,-0.2 130,-0.2 3,-0.1 -0.609 34.7-150.8 -70.7 123.9 19.1 56.2 8.8 7 22 E a - 0 0 19 128,-2.4 -1,-0.2 -2,-0.4 129,-0.1 0.862 37.6-117.1 -62.6 -38.7 16.6 54.5 11.0 8 23 E G > - 0 0 26 127,-0.6 3,-1.5 -3,-0.1 4,-0.3 -0.103 49.2 -47.4 100.7 138.8 15.2 52.3 8.3 9 24 E A T 3 S- 0 0 51 1,-0.2 44,-0.1 2,-0.1 43,-0.0 -0.372 116.2 -14.6 -57.7 132.0 11.6 52.5 7.1 10 25 E N T 3 S+ 0 0 21 42,-0.3 -1,-0.2 -2,-0.2 43,-0.1 0.710 93.1 125.1 56.9 24.2 8.8 52.6 9.6 11 26 E T S < S+ 0 0 84 -3,-1.5 -2,-0.1 1,-0.2 3,-0.1 0.669 72.2 49.1 -92.3 -2.8 11.1 51.4 12.4 12 27 E V S > S+ 0 0 10 -4,-0.3 3,-1.4 1,-0.1 -1,-0.2 -0.858 75.2 173.1-121.7 71.0 10.2 54.3 14.6 13 28 E P T 3 + 0 0 32 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.640 69.6 58.4 -67.5 -10.7 6.4 53.9 14.2 14 29 E Y T 3 S+ 0 0 21 86,-0.2 15,-2.5 88,-0.1 2,-0.4 0.346 81.5 107.5 -95.8 -1.5 5.4 56.5 16.8 15 30 E Q E < -K 28 0C 4 -3,-1.4 36,-0.5 13,-0.2 37,-0.4 -0.673 49.7-173.6 -78.1 128.5 7.3 59.3 15.0 16 31 E V E -K 27 0C 1 11,-2.5 11,-1.0 -2,-0.4 2,-0.5 -0.920 19.5-133.8-116.0 157.5 5.1 61.8 13.2 17 32 E S E -KL 26 49C 1 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.913 14.6-143.3-103.5 133.4 5.8 64.7 10.9 18 33 E L E -KL 25 48C 0 7,-3.4 6,-2.6 -2,-0.5 7,-1.2 -0.864 24.1-165.2 -97.4 127.0 4.1 68.0 11.5 19 34 E N E +KL 23 47C 18 28,-2.7 28,-2.9 -2,-0.5 4,-0.2 -0.958 32.2 162.6-122.9 127.7 3.2 69.7 8.2 20 37 E S S S- 0 0 39 2,-2.2 26,-0.1 -2,-0.4 3,-0.1 -0.291 97.7 -49.2-125.9 39.1 2.2 73.2 7.3 21 38 E G S S+ 0 0 66 26,-0.1 2,-0.3 1,-0.0 -2,-0.1 0.170 138.3 27.6 109.3 -24.9 2.9 73.0 3.7 22 39 E Y S S- 0 0 56 -4,-0.0 -2,-2.2 0, 0.0 2,-0.3 -0.943 104.1 -76.6-156.6 163.1 6.4 71.6 4.5 23 40 E H E +K 19 0C 9 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.463 55.1 156.5 -67.8 112.1 7.9 69.6 7.4 24 41 E F E + 0 0 0 -6,-2.6 217,-2.6 1,-0.5 151,-0.3 0.566 57.9 3.3-112.2 -20.4 8.4 72.0 10.2 25 42 E b E -K 18 0C 0 -7,-1.2 -7,-3.4 215,-0.2 -1,-0.5 -0.968 59.7-122.9-161.3 163.9 8.5 69.8 13.4 26 43 E G E +K 17 0C 1 151,-3.2 12,-0.4 -2,-0.3 2,-0.3 -0.402 26.5 174.7-102.3 179.1 8.3 66.3 14.8 27 44 E G E -K 16 0C 0 -11,-1.0 -11,-2.5 -2,-0.2 2,-0.4 -0.930 25.6-112.3-173.9 172.2 6.0 64.7 17.3 28 45 E S E -KM 15 36C 2 8,-2.2 8,-3.1 -2,-0.3 2,-0.7 -0.992 21.0-129.4-122.1 132.0 5.1 61.4 19.1 29 46 E L E + M 0 35C 0 -15,-2.5 74,-2.1 -2,-0.4 6,-0.2 -0.696 28.0 173.7 -80.1 110.0 1.9 59.3 18.7 30 47 E I E - 0 0 20 4,-2.1 2,-0.3 -2,-0.7 5,-0.2 0.727 68.3 -18.9 -93.3 -23.0 0.6 58.6 22.3 31 48 E N E > S- M 0 34C 58 3,-1.3 3,-0.8 70,-0.1 -1,-0.3 -0.881 90.6 -69.0-159.8-170.2 -2.7 57.0 21.2 32 49 E S T 3 S+ 0 0 45 -2,-0.3 62,-3.2 1,-0.3 60,-0.1 0.707 129.9 23.3 -63.6 -21.5 -4.9 56.8 18.1 33 50 E Q T 3 S+ 0 0 64 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.423 109.9 75.3-120.9 -0.2 -6.0 60.4 18.3 34 51 E W E < -MN 31 89C 8 -3,-0.8 -4,-2.1 55,-0.2 -3,-1.3 -0.970 46.6-177.1-121.2 137.3 -3.3 62.3 20.4 35 52 E V E -MN 29 88C 0 53,-2.7 53,-2.7 -2,-0.4 2,-0.4 -0.976 15.3-146.3-120.6 145.6 0.1 63.5 19.5 36 53 E V E +MN 28 87C 0 -8,-3.1 -8,-2.2 -2,-0.4 51,-0.2 -0.870 31.7 147.2-110.8 139.4 2.6 65.1 21.8 37 54 E S E - N 0 86C 0 49,-3.0 49,-2.3 -2,-0.4 2,-0.3 -0.699 48.3 -65.6-148.1-167.8 5.0 67.8 20.5 38 55 E A > - 0 0 0 -12,-0.4 3,-0.8 47,-0.3 47,-0.2 -0.749 32.2-129.9 -97.0 148.1 6.8 71.0 21.7 39 56 E A G > S+ 0 0 4 -2,-0.3 3,-1.4 1,-0.2 -1,-0.1 0.768 107.3 63.6 -64.8 -26.3 5.0 74.2 22.5 40 57 E H G 3 S+ 0 0 11 1,-0.3 -1,-0.2 41,-0.1 152,-0.0 0.778 94.6 63.0 -76.2 -7.8 7.4 76.2 20.2 41 58 E b G < S+ 0 0 0 -3,-0.8 2,-0.5 -15,-0.1 -1,-0.3 0.198 73.6 133.6 -86.4 -0.7 6.0 74.1 17.2 42 59 E Y < + 0 0 132 -3,-1.4 2,-0.3 219,-0.1 -3,-0.1 -0.527 23.8 146.4 -60.0 123.0 2.5 75.6 17.7 43 60 E K - 0 0 45 -2,-0.5 3,-0.3 0, 0.0 2,-0.1 -0.980 45.8-113.5-140.3 166.7 1.0 76.7 14.4 44 61 E S S S+ 0 0 96 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.370 96.5 37.6 -92.0 162.9 -2.5 76.8 12.9 45 62 E G S S+ 0 0 67 1,-0.2 2,-0.5 22,-0.1 -1,-0.2 0.866 78.5 169.7 57.7 45.5 -3.3 74.6 9.9 46 63 E I - 0 0 9 -3,-0.3 21,-1.8 21,-0.1 2,-0.4 -0.722 17.9-167.5 -79.7 134.1 -1.2 71.7 11.1 47 64 E Q E -LO 19 66C 50 -28,-2.9 -28,-2.7 -2,-0.5 2,-0.5 -0.969 13.6-143.6-112.1 135.9 -1.5 68.4 9.2 48 65 E V E -LO 18 65C 0 17,-3.5 17,-2.5 -2,-0.4 2,-0.5 -0.854 8.4-154.7 -96.7 133.3 0.0 65.4 11.0 49 66 E R E -LO 17 64C 47 -32,-2.9 -32,-2.3 -2,-0.5 3,-0.3 -0.962 12.1-173.2-109.8 124.0 1.7 62.7 8.8 50 67 E L E + O 0 63C 3 13,-3.0 13,-2.2 -2,-0.5 -34,-0.1 -0.751 65.8 28.7-112.6 147.5 1.9 59.2 10.2 51 69 E G S S+ 0 0 3 -36,-0.5 2,-0.3 -38,-0.3 10,-0.3 0.713 83.9 154.3 75.7 17.7 3.7 56.3 8.7 52 70 E E + 0 0 11 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.673 19.0 148.8 -75.4 146.4 6.4 58.5 7.0 53 71 E D S S+ 0 0 16 1,-0.3 2,-0.8 -2,-0.3 -1,-0.1 0.405 82.5 33.1-125.5 -69.9 9.9 57.5 6.0 54 72 E N S > S- 0 0 26 1,-0.2 3,-1.2 80,-0.1 -1,-0.3 -0.675 72.4-167.4 -84.0 104.1 10.7 59.7 2.9 55 73 E I T 3 S+ 0 0 29 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.499 81.1 61.1 -75.8 -7.5 8.7 62.8 3.7 56 74 E N T 3 S+ 0 0 111 77,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.588 104.6 41.3 -95.5 -12.9 9.2 63.9 0.2 57 75 E V S < S- 0 0 75 -3,-1.2 2,-0.9 76,-0.2 -4,-0.2 -0.976 81.5-116.8-138.2 145.3 7.5 61.1 -1.7 58 76 E V + 0 0 113 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.1 -0.785 32.6 175.0 -76.6 112.5 4.3 59.3 -1.0 59 77 E E - 0 0 88 -2,-0.9 -1,-0.2 -5,-0.2 -4,-0.0 0.503 51.2-105.2 -99.0 -1.8 5.4 55.6 -0.5 60 78 E G S S+ 0 0 62 -9,-0.0 -2,-0.1 0, 0.0 -8,-0.1 0.458 100.4 84.9 94.0 9.7 1.9 54.3 0.4 61 79 E N + 0 0 61 -10,-0.3 2,-0.2 38,-0.0 38,-0.0 0.158 65.6 120.3-113.4 7.6 1.9 53.7 4.2 62 80 E E - 0 0 33 -13,-0.0 2,-0.4 2,-0.0 -11,-0.2 -0.563 43.5-168.1 -69.2 149.7 1.0 57.2 5.1 63 81 E Q E -O 50 0C 36 -13,-2.2 -13,-3.0 -2,-0.2 2,-0.6 -0.988 9.2-164.2-126.8 122.5 -1.9 58.6 6.9 64 82 E F E +O 49 0C 82 -2,-0.4 2,-0.4 -15,-0.2 -15,-0.2 -0.973 17.6 170.0-106.4 118.2 -2.3 62.4 6.7 65 83 E I E -O 48 0C 17 -17,-2.5 -17,-3.5 -2,-0.6 2,-0.1 -1.000 27.4-128.6-130.4 132.6 -4.7 63.7 9.3 66 84 E S E -O 47 0C 42 -2,-0.4 25,-4.0 -19,-0.3 2,-0.5 -0.374 27.0-111.4 -72.4 151.4 -5.5 67.3 10.3 67 85 E A E -P 90 0C 20 -21,-1.8 23,-0.3 23,-0.3 -21,-0.1 -0.744 21.9-170.5 -78.8 137.3 -5.4 68.5 13.9 68 86 E S E S+ 0 0 60 21,-1.5 2,-0.3 -2,-0.5 22,-0.2 0.781 75.7 13.9 -83.3 -41.9 -8.7 69.4 15.5 69 87 E K E -P 89 0C 80 20,-1.1 20,-2.7 2,-0.0 2,-0.4 -0.982 56.5-163.8-137.7 145.6 -7.1 71.0 18.6 70 88 E S E -P 88 0C 38 -2,-0.3 2,-0.6 18,-0.2 18,-0.2 -0.991 11.6-170.7-132.1 118.2 -3.7 72.1 19.7 71 89 E I E -P 87 0C 38 16,-3.6 16,-2.9 -2,-0.4 2,-0.3 -0.967 3.6-164.1-117.6 103.4 -3.2 72.6 23.5 72 90 E V E -P 86 0C 45 -2,-0.6 14,-0.2 14,-0.3 12,-0.1 -0.635 44.2 -85.1 -83.8 142.6 0.1 74.2 24.5 73 91 E H > - 0 0 23 12,-2.5 3,-2.6 10,-0.3 -1,-0.1 -0.278 36.0-127.2 -54.9 130.5 0.9 73.8 28.2 74 92 E P T 3 S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.750 108.6 46.9 -57.3 -14.9 -0.8 76.6 30.2 75 93 E S T 3 S+ 0 0 68 8,-0.1 -2,-0.1 2,-0.1 7,-0.1 0.323 75.0 139.9-112.1 14.6 2.4 77.5 31.7 76 94 E Y < - 0 0 51 -3,-2.6 2,-0.6 9,-0.1 7,-0.2 -0.330 37.3-156.6 -55.9 126.9 4.7 77.6 28.6 77 95 E N > - 0 0 66 5,-2.1 4,-2.2 1,-0.1 5,-0.4 -0.961 5.3-161.1-111.6 115.0 7.1 80.6 28.9 78 96 E S T 4 S+ 0 0 66 -2,-0.6 185,-0.3 1,-0.2 -1,-0.1 0.627 88.4 49.6 -82.4 -5.1 8.3 81.6 25.5 79 97 E N T 4 S+ 0 0 105 183,-0.1 -1,-0.2 1,-0.1 -2,-0.0 0.920 123.0 27.0 -89.4 -51.3 11.3 83.4 26.9 80 98 E T T 4 S- 0 0 63 2,-0.1 -2,-0.2 76,-0.0 77,-0.1 0.486 96.5-132.0 -88.4 -14.7 12.7 80.8 29.2 81 99 E L >< + 0 0 2 -4,-2.2 3,-0.8 1,-0.2 2,-0.2 0.625 49.7 156.0 75.6 11.2 11.3 77.8 27.3 82 100 E N T 3 + 0 0 34 -5,-0.4 -5,-2.1 1,-0.2 -1,-0.2 -0.524 61.9 18.4 -75.2 141.2 10.0 76.2 30.4 83 101 E N T 3 S+ 0 0 22 -7,-0.2 2,-2.1 1,-0.2 -10,-0.3 0.859 75.6 178.9 65.1 43.1 7.1 73.7 30.0 84 102 E D < + 0 0 1 -3,-0.8 2,-0.3 75,-0.1 123,-0.2 -0.523 36.1 117.6 -74.1 69.0 7.9 73.3 26.2 85 103 E I + 0 0 0 -2,-2.1 -12,-2.5 -47,-0.2 2,-0.4 -0.999 35.5 173.8-144.1 139.1 5.1 70.8 25.7 86 104 E M E -NP 37 72C 0 -49,-2.3 -49,-3.0 -2,-0.3 2,-0.4 -0.999 17.8-143.4-150.2 146.7 2.0 70.6 23.6 87 105 E L E -NP 36 71C 0 -16,-2.9 -16,-3.6 -2,-0.4 2,-0.5 -0.938 10.3-162.3-116.5 139.8 -0.8 68.2 22.7 88 106 E I E -NP 35 70C 0 -53,-2.7 -53,-2.7 -2,-0.4 2,-0.4 -0.970 7.4-150.9-124.5 122.2 -2.5 67.8 19.4 89 107 E K E -NP 34 69C 39 -20,-2.7 -21,-1.5 -2,-0.5 -20,-1.1 -0.782 20.7-128.7 -93.2 131.6 -5.7 66.1 18.8 90 108 E L E - 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