==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-FEB-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-OCT-10 2XTT . COMPND 2 MOLECULE: PROTEASE INHIBITOR SGPI-1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR W.Y.WAHLGREN,G.PAL,J.KARDOS,P.PORROGI,B.SZENTHE,A.PATTHY,L.G . 258 2 9 9 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 164 63.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 32.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 . 19 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 0 0 1 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 4 6 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 Q 0 0 162 0, 0.0 22,-0.2 0, 0.0 21,-0.1 0.000 360.0 360.0 360.0 143.8 25.0 -2.5 11.5 2 3 A E + 0 0 120 20,-2.2 2,-0.3 1,-0.2 21,-0.2 0.646 360.0 16.6 -94.3 -9.7 27.7 0.0 12.4 3 4 A a S S- 0 0 6 19,-1.0 -1,-0.2 16,-0.1 3,-0.0 -0.983 79.9-108.0-157.5 165.4 29.0 -2.4 14.8 4 5 A E > - 0 0 106 -2,-0.3 3,-2.1 -3,-0.1 14,-0.2 -0.809 54.0 -95.7 -92.6 127.5 29.0 -6.0 15.7 5 6 A P T 3 S+ 0 0 54 0, 0.0 14,-0.2 0, 0.0 15,-0.1 -0.074 106.4 20.7 -46.2 131.2 27.1 -6.6 18.9 6 7 A G T 3 S+ 0 0 65 12,-2.4 13,-0.1 1,-0.3 14,-0.1 0.139 90.9 127.2 95.1 -13.4 29.2 -6.8 22.1 7 8 A Q < - 0 0 103 -3,-2.1 11,-2.7 12,-0.1 -1,-0.3 -0.285 43.8-151.0 -68.4 163.9 32.2 -5.0 20.7 8 9 A T E +A 17 0A 111 9,-0.2 2,-0.3 -3,-0.1 9,-0.2 -0.923 19.5 161.7-130.2 156.6 33.7 -2.0 22.4 9 10 A K E -A 16 0A 94 7,-1.5 7,-2.5 -2,-0.3 2,-0.4 -0.953 32.6-112.3-156.8 173.3 35.5 1.1 21.3 10 11 A K E -A 15 0A 142 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.919 8.4-159.2-109.4 142.3 36.6 4.6 22.5 11 12 A Q E > S-A 14 0A 87 3,-2.7 3,-2.4 -2,-0.4 2,-0.2 -0.957 76.5 -57.9-107.2 93.1 35.2 7.8 21.0 12 13 A D T 3 S- 0 0 121 -2,-0.6 19,-0.0 1,-0.3 0, 0.0 -0.467 123.1 -17.4 59.8-122.7 38.1 10.1 22.2 13 14 A b T 3 S+ 0 0 28 -2,-0.2 2,-0.4 16,-0.1 -1,-0.3 0.491 118.7 96.6 -95.0 -1.2 37.9 9.5 25.9 14 15 A N E < -A 11 0A 2 -3,-2.4 -3,-2.7 15,-0.1 2,-0.3 -0.730 69.4-130.7 -90.9 139.6 34.4 8.0 26.1 15 16 A T E -A 10 0A 70 -2,-0.4 12,-2.1 -5,-0.2 2,-0.3 -0.617 24.1-165.2 -83.3 145.4 33.9 4.3 26.2 16 17 A c E -AB 9 26A 6 -7,-2.5 -7,-1.5 -2,-0.3 2,-0.4 -0.950 8.2-160.6-131.8 149.0 31.3 2.8 23.8 17 18 A R E -AB 8 25A 35 8,-2.5 8,-1.9 -2,-0.3 2,-0.6 -0.988 21.3-126.3-131.4 141.7 29.5 -0.5 23.6 18 19 A a E - B 0 24A 6 -11,-2.7 -12,-2.4 -2,-0.4 6,-0.2 -0.755 28.6-145.1 -89.3 117.8 27.8 -2.0 20.6 19 20 A G > - 0 0 4 4,-2.7 3,-2.4 -2,-0.6 -12,-0.1 -0.215 29.2-100.1 -77.6 176.6 24.3 -3.0 21.4 20 21 A S T 3 S+ 0 0 85 169,-0.6 -1,-0.1 1,-0.3 170,-0.1 0.691 122.2 66.5 -68.8 -14.5 22.4 -6.0 20.0 21 22 A D T 3 S- 0 0 58 2,-0.2 -1,-0.3 168,-0.2 3,-0.1 0.436 118.1-112.8 -80.2 -3.4 20.8 -3.6 17.6 22 23 A G S < S+ 0 0 2 -3,-2.4 -20,-2.2 1,-0.3 -19,-1.0 0.789 78.5 124.4 76.0 23.5 24.2 -3.1 16.0 23 24 A V - 0 0 44 -21,-0.2 -4,-2.7 -22,-0.2 -1,-0.3 -0.967 59.7-123.7-121.7 137.5 24.4 0.5 17.2 24 25 A W E -B 18 0A 29 -2,-0.4 2,-0.4 -6,-0.2 -6,-0.2 -0.480 22.1-169.8 -73.0 147.8 27.1 2.1 19.3 25 26 A A E -B 17 0A 6 -8,-1.9 -8,-2.5 206,-0.2 2,-0.3 -0.998 10.1-175.1-135.2 138.8 26.2 3.8 22.6 26 27 A c E -BC 16 230A 6 204,-2.5 204,-1.7 -2,-0.4 -10,-0.2 -0.921 27.9-102.0-131.8 155.4 28.8 5.9 24.5 27 28 A T E - C 0 229A 1 -12,-2.1 202,-0.2 -2,-0.3 -13,-0.1 -0.218 32.4-125.1 -69.7 167.5 29.2 7.7 27.7 28 29 A R + 0 0 0 200,-1.3 185,-2.6 182,-0.1 183,-2.3 -0.140 55.8 130.7-118.7 35.6 28.8 11.5 27.7 29 30 A M - 0 0 23 181,-0.2 32,-0.2 183,-0.2 2,-0.2 -0.457 54.5-114.3 -84.3 160.6 32.0 13.0 29.3 30 31 A G - 0 0 6 30,-2.9 181,-0.1 181,-0.2 30,-0.1 -0.539 33.2-146.8 -83.7 160.3 34.3 15.8 28.0 31 32 A b - 0 0 27 -2,-0.2 3,-0.1 1,-0.1 28,-0.1 -0.840 24.2 -78.2-131.1 162.5 37.8 15.0 27.1 32 33 A P - 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -19,-0.1 -0.250 60.8 -92.5 -58.0 148.2 41.3 16.6 27.1 33 34 A P - 0 0 107 0, 0.0 2,-0.0 0, 0.0 25,-0.0 -0.279 45.2-107.7 -54.6 149.6 41.9 19.1 24.3 34 35 A H 0 0 97 1,-0.1 -3,-0.0 -3,-0.1 0, 0.0 -0.268 360.0 360.0 -74.0 162.2 43.5 17.7 21.2 35 36 A A 0 0 176 -2,-0.0 -1,-0.1 0, 0.0 0, 0.0 -0.318 360.0 360.0 -61.7 360.0 47.2 18.5 20.3 36 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 37 16 B I 0 0 2 0, 0.0 2,-0.5 0, 0.0 3,-0.4 0.000 360.0 360.0 360.0 121.4 22.9 19.8 25.4 38 17 B V B +L 207 0B 10 169,-2.8 169,-2.0 1,-0.2 123,-0.1 -0.860 360.0 9.2 -98.8 130.2 21.6 19.6 21.9 39 18 B G S S+ 0 0 40 121,-0.6 -1,-0.2 -2,-0.5 2,-0.1 0.702 102.1 126.8 77.3 19.7 18.5 21.6 21.1 40 19 B G - 0 0 34 -3,-0.4 2,-0.3 167,-0.1 134,-0.2 -0.103 50.6-122.6 -97.2-164.4 18.5 23.5 24.4 41 20 B Y E -D 173 0A 102 132,-2.6 132,-2.8 -3,-0.1 2,-0.5 -0.917 35.6 -84.1-139.4 159.5 18.5 27.1 25.6 42 21 B T E -D 172 0A 75 -2,-0.3 130,-0.2 130,-0.2 129,-0.1 -0.551 35.4-153.9 -67.9 122.1 20.6 29.4 27.6 43 22 B d - 0 0 17 128,-2.1 -1,-0.2 -2,-0.5 129,-0.1 0.889 36.6-115.3 -63.0 -43.2 19.6 28.8 31.2 44 23 B G > - 0 0 24 127,-0.5 3,-2.1 -3,-0.1 4,-0.3 0.060 47.1 -54.8 102.8 139.4 20.6 32.3 32.5 45 24 B A T 3 S- 0 0 54 1,-0.3 44,-0.1 2,-0.1 43,-0.1 -0.209 118.5 -12.7 -58.7 127.6 23.3 32.9 34.9 46 25 B N T 3 S+ 0 0 27 42,-0.3 -1,-0.3 2,-0.2 43,-0.1 0.611 91.5 126.5 61.0 21.6 23.0 31.0 38.2 47 26 B T S < S+ 0 0 85 -3,-2.1 -2,-0.1 1,-0.3 -1,-0.1 0.587 78.7 46.4 -78.2 -9.9 19.4 29.9 37.4 48 27 B V S > S+ 0 0 6 -4,-0.3 3,-2.1 87,-0.1 -1,-0.3 -0.720 76.5 171.7-126.0 70.1 20.5 26.3 38.0 49 28 B P T 3 S+ 0 0 29 0, 0.0 88,-1.4 0, 0.0 38,-0.3 0.621 70.6 58.2 -73.8 -8.3 22.4 27.0 41.3 50 29 B Y T 3 S+ 0 0 18 86,-0.2 15,-2.6 88,-0.1 2,-0.4 0.472 80.4 109.3 -89.9 -10.0 23.0 23.4 42.1 51 30 B Q E < -M 64 0C 5 -3,-2.1 36,-0.5 13,-0.2 37,-0.4 -0.597 47.7-177.8 -71.5 127.1 24.8 22.7 38.8 52 31 B V E -M 63 0C 1 11,-2.6 11,-1.2 -2,-0.4 2,-0.4 -0.808 21.2-135.3-117.3 162.6 28.5 22.1 39.2 53 32 B S E -MN 62 85C 0 32,-2.3 32,-2.9 -2,-0.3 2,-0.5 -0.961 13.5-142.2-111.9 134.8 31.4 21.5 36.8 54 33 B L E -MN 61 84C 0 7,-3.2 6,-2.6 -2,-0.4 7,-1.1 -0.888 23.0-163.0 -96.4 129.9 34.0 18.8 37.5 55 34 B N E +MN 59 83C 15 28,-2.7 28,-2.5 -2,-0.5 4,-0.2 -0.958 29.7 170.3-126.0 127.3 37.4 20.0 36.4 56 37 B S S S- 0 0 42 2,-2.3 3,-0.1 -2,-0.4 26,-0.1 -0.286 95.9 -51.9-121.5 41.9 40.6 17.9 35.8 57 38 B G S S+ 0 0 72 26,-0.1 2,-0.3 1,-0.1 -2,-0.1 0.141 139.6 33.2 97.1 -12.7 42.5 20.8 34.3 58 39 B Y S S- 0 0 48 -28,-0.0 -2,-2.3 -4,-0.0 2,-0.3 -0.949 104.5 -81.0-159.6 160.2 39.5 21.3 32.0 59 40 B H E +M 55 0C 39 -2,-0.3 -4,-0.2 -4,-0.2 3,-0.1 -0.551 55.0 153.6 -69.8 129.5 35.7 20.9 32.3 60 41 B F E + 0 0 0 -6,-2.6 -30,-2.9 1,-0.4 2,-0.3 0.556 57.2 9.6-133.3 -16.6 34.8 17.2 31.8 61 42 B e E -M 54 0C 0 -7,-1.1 -7,-3.2 -32,-0.2 -1,-0.4 -0.980 60.7-126.9-155.5 159.9 31.6 16.4 33.6 62 43 B G E +M 53 0C 1 151,-3.1 12,-0.4 -2,-0.3 2,-0.3 -0.437 25.3 178.1 -94.1-178.9 28.7 18.0 35.5 63 44 B G E -M 52 0C 0 -11,-1.2 -11,-2.6 -2,-0.2 2,-0.4 -0.953 24.2-115.3-169.7 177.1 27.3 17.3 38.9 64 45 B S E -MO 51 72C 2 8,-2.5 8,-2.7 -2,-0.3 2,-0.5 -0.987 19.0-131.1-132.2 126.7 24.7 18.4 41.4 65 46 B L E + O 0 71C 0 -15,-2.6 74,-2.3 -2,-0.4 6,-0.2 -0.661 27.1 173.9 -75.3 122.0 25.2 20.0 44.8 66 47 B I E - 0 0 18 4,-2.5 2,-0.3 -2,-0.5 75,-0.2 0.588 68.6 -7.1-108.8 -14.5 23.0 18.1 47.3 67 48 B N E > S- O 0 70C 53 3,-1.3 3,-0.9 70,-0.1 -1,-0.3 -0.933 92.2 -77.9-160.4-179.5 24.2 19.8 50.5 68 49 B S T 3 S+ 0 0 41 -2,-0.3 62,-3.1 1,-0.2 60,-0.1 0.702 127.8 26.9 -65.2 -13.0 27.0 22.2 51.3 69 50 B Q T 3 S+ 0 0 54 60,-0.2 57,-2.8 1,-0.1 2,-0.4 0.370 110.0 71.1-129.1 10.9 29.7 19.6 51.2 70 51 B W E < -OP 67 125C 10 -3,-0.9 -4,-2.5 55,-0.2 -3,-1.3 -0.993 49.3-170.0-137.3 138.9 28.5 16.8 48.8 71 52 B V E -OP 65 124C 0 53,-2.6 53,-2.8 -2,-0.4 2,-0.5 -0.949 13.7-144.6-121.6 140.5 28.0 16.5 45.1 72 53 B V E +OP 64 123C 1 -8,-2.7 -8,-2.5 -2,-0.4 2,-0.2 -0.902 35.1 145.4-100.9 131.8 26.3 13.8 43.1 73 54 B S E - P 0 122C 0 49,-2.7 49,-2.3 -2,-0.5 2,-0.3 -0.743 50.8 -67.5-144.6-168.8 27.7 12.9 39.7 74 55 B A > - 0 0 0 -12,-0.4 3,-1.5 47,-0.3 47,-0.3 -0.700 32.5-131.9 -88.5 142.9 28.2 9.8 37.4 75 56 B A G > S+ 0 0 2 -2,-0.3 3,-2.1 1,-0.3 -1,-0.1 0.855 108.1 62.6 -58.6 -35.1 30.6 7.0 38.4 76 57 B H G 3 S+ 0 0 21 1,-0.3 -1,-0.3 41,-0.1 -47,-0.1 0.645 93.5 65.2 -70.5 -9.8 32.1 7.1 35.0 77 58 B e G < S+ 0 0 0 -3,-1.5 -1,-0.3 -15,-0.1 -2,-0.2 0.387 76.1 131.3 -84.1 1.6 33.2 10.7 35.8 78 59 B Y < + 0 0 112 -3,-2.1 2,-0.3 -4,-0.1 -3,-0.0 -0.350 20.2 149.1 -60.0 135.4 35.5 9.4 38.5 79 60 B K > - 0 0 59 -2,-0.1 3,-0.7 0, 0.0 2,-0.2 -0.949 46.5-112.5-147.2 152.4 39.1 10.8 38.5 80 61 B S T 3 S+ 0 0 97 -2,-0.3 25,-0.0 1,-0.2 0, 0.0 -0.540 99.2 30.7 -73.1 154.7 41.4 11.4 41.4 81 62 B G T 3 S+ 0 0 73 1,-0.2 -1,-0.2 -2,-0.2 23,-0.0 0.673 79.6 173.7 75.4 21.1 42.2 15.0 42.1 82 63 B I < - 0 0 2 -3,-0.7 21,-2.8 20,-0.1 2,-0.5 -0.320 21.6-151.2 -63.7 140.3 38.9 16.5 40.9 83 64 B Q E -NQ 55 102C 51 -28,-2.5 -28,-2.7 19,-0.2 2,-0.4 -0.964 12.1-145.7-105.7 125.3 38.3 20.3 41.4 84 65 B V E -NQ 54 101C 0 17,-2.8 17,-2.7 -2,-0.5 2,-0.6 -0.800 7.7-157.0 -91.1 132.3 34.6 21.1 41.8 85 66 B R E -NQ 53 100C 54 -32,-2.9 -32,-2.3 -2,-0.4 3,-0.3 -0.953 14.0-175.9-117.4 114.1 33.5 24.5 40.3 86 67 B L E + Q 0 99C 1 13,-3.1 13,-2.1 -2,-0.6 -34,-0.1 -0.717 60.7 29.9-104.6 155.4 30.3 25.9 41.8 87 69 B G S S+ 0 0 3 -36,-0.5 2,-0.2 -38,-0.3 -1,-0.2 0.617 82.4 155.6 73.1 14.4 28.5 29.1 40.8 88 70 B E + 0 0 10 -37,-0.4 -42,-0.3 -3,-0.3 -1,-0.2 -0.467 19.6 150.1 -78.5 143.8 29.5 28.9 37.2 89 71 B D S S+ 0 0 13 1,-0.4 2,-0.8 4,-0.3 82,-0.3 0.395 80.2 36.7-121.9 -75.2 27.7 30.4 34.2 90 72 B N S > S- 0 0 27 80,-0.2 3,-0.9 1,-0.2 -1,-0.4 -0.718 75.5-160.4 -76.4 113.1 30.4 31.1 31.7 91 73 B I T 3 S+ 0 0 19 78,-2.6 -1,-0.2 -2,-0.8 79,-0.1 0.574 86.8 45.5 -78.2 -9.7 32.7 28.2 32.2 92 74 B N T 3 S+ 0 0 116 77,-0.3 2,-0.4 1,-0.1 -1,-0.3 0.327 104.8 63.0-114.2 1.9 35.6 30.1 30.6 93 75 B V S < S- 0 0 75 -3,-0.9 2,-0.8 76,-0.2 -4,-0.3 -0.996 78.7-127.0-124.5 134.0 35.4 33.5 32.2 94 76 B V + 0 0 121 -2,-0.4 -3,-0.1 1,-0.2 -6,-0.0 -0.731 38.2 166.8 -77.9 111.1 35.8 34.4 35.9 95 77 B E - 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