==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-FEB-13 4J1K . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 368 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 69.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 30.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 46 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 2 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 2 5 2 2 2 5 0 1 0 0 0 1 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 2 0 0 0 0 0 0 0 0 1 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 57 A R 0 0 266 0, 0.0 2,-0.2 0, 0.0 171,-0.1 0.000 360.0 360.0 360.0 111.7 -6.1 -26.3 16.9 2 58 A G + 0 0 21 171,-0.3 173,-1.4 2,-0.0 2,-0.4 -0.113 360.0 61.5 92.6 -36.4 -7.6 -29.5 18.6 3 59 A S + 0 0 86 -2,-0.2 171,-0.1 171,-0.2 3,-0.1 -0.967 41.8 163.1-140.4 119.2 -11.4 -28.7 19.2 4 60 A F >> + 0 0 22 -2,-0.4 3,-1.8 1,-0.1 4,-1.2 -0.555 5.7 164.0-140.1 56.1 -14.0 -27.8 16.6 5 61 A V T 34 S+ 0 0 114 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.836 74.9 60.2 -39.5 -44.8 -17.4 -28.2 18.2 6 62 A E T 34 S+ 0 0 105 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.759 109.6 43.0 -66.5 -20.2 -19.2 -26.3 15.5 7 63 A M T X4 S+ 0 0 5 -3,-1.8 3,-1.2 160,-0.0 161,-0.5 0.610 83.1 111.0-102.2 -16.2 -18.0 -28.8 12.8 8 64 A V T 3< S+ 0 0 55 -4,-1.2 159,-0.1 -3,-0.4 161,-0.0 -0.359 89.6 10.7 -60.0 134.9 -18.6 -32.1 14.6 9 65 A D T 3 S+ 0 0 118 149,-0.1 -1,-0.2 1,-0.1 158,-0.2 0.776 83.6 136.8 71.2 29.2 -21.6 -34.1 13.0 10 66 A N < + 0 0 16 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.389 50.2 79.9 -91.8 4.5 -21.7 -31.8 9.9 11 67 A L E +AB 21 166A 0 155,-1.9 155,-1.0 10,-0.1 2,-0.3 -0.894 53.9 177.5-111.3 145.5 -22.1 -34.7 7.4 12 68 A R E +AB 20 165A 132 8,-1.9 8,-2.6 -2,-0.4 153,-0.3 -0.824 8.9 151.0-130.4 169.4 -25.2 -36.6 6.6 13 69 A G E -A 19 0A 5 151,-1.3 2,-0.4 -2,-0.3 151,-0.3 -0.973 39.4-111.8-176.1 177.7 -26.0 -39.5 4.1 14 70 A K > - 0 0 86 4,-0.6 3,-3.1 -2,-0.3 4,-0.4 -0.982 54.3 -90.9-120.7 137.4 -28.1 -42.5 3.2 15 71 A S T 3 S+ 0 0 47 -2,-0.4 146,-0.0 1,-0.3 4,-0.0 -0.192 116.7 17.7 -42.1 126.3 -26.4 -45.9 3.2 16 72 A G T 3 S+ 0 0 51 1,-0.0 -1,-0.3 285,-0.0 210,-0.1 0.401 111.1 80.8 87.6 -8.1 -25.1 -46.4 -0.4 17 73 A Q S < S- 0 0 38 -3,-3.1 -2,-0.2 1,-0.3 98,-0.1 0.439 90.8-120.0-118.0 1.9 -25.4 -42.7 -1.4 18 74 A G - 0 0 22 -4,-0.4 -4,-0.6 17,-0.1 2,-0.4 -0.192 32.9 -67.2 94.4 177.7 -22.2 -41.2 0.1 19 75 A Y E -A 13 0A 7 204,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.931 48.6-173.0-114.2 136.0 -21.6 -38.4 2.6 20 76 A Y E -AC 12 35A 13 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.877 13.4-150.2-131.0 158.4 -22.4 -34.8 2.0 21 77 A V E -AC 11 34A 2 13,-2.9 13,-2.8 -2,-0.3 2,-0.4 -0.910 27.4-111.1-124.2 147.9 -21.9 -31.4 3.6 22 78 A E E + C 0 33A 64 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.665 43.0 173.2 -78.1 133.0 -24.1 -28.3 3.4 23 79 A M E - C 0 32A 0 9,-3.0 9,-2.9 -2,-0.4 2,-0.4 -0.888 23.1-139.6-130.1 164.1 -22.5 -25.5 1.5 24 80 A T E -DC 91 31A 20 67,-2.2 67,-2.1 -2,-0.3 2,-0.3 -0.989 16.1-172.3-121.7 140.9 -23.6 -22.1 0.3 25 81 A V E > +DC 90 30A 0 5,-2.2 5,-2.7 -2,-0.4 65,-0.2 -0.955 45.9 1.7-126.8 149.3 -22.7 -20.5 -3.0 26 82 A G T 5S- 0 0 6 63,-1.7 4,-0.1 -2,-0.3 36,-0.1 0.065 90.2 -44.4 75.4-174.8 -23.3 -16.9 -4.4 27 83 A S T 5S+ 0 0 31 2,-0.2 36,-2.7 1,-0.0 37,-0.3 -0.991 129.9 31.6-139.4 120.1 -24.9 -13.7 -2.9 28 84 A P T 5S- 0 0 97 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.614 120.4-101.4 -65.8 162.6 -27.4 -13.9 -1.3 29 85 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.339 29.9-154.6 -67.4 133.3 -26.3 -17.4 -0.2 30 86 A Q E < -C 25 0A 25 -5,-2.7 -5,-2.2 -4,-0.1 2,-0.3 -0.938 16.6-137.3-100.4 120.9 -27.8 -20.5 -2.0 31 87 A T E +C 24 0A 66 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.650 30.2 169.2 -79.2 131.1 -27.8 -23.7 0.3 32 88 A L E -C 23 0A 4 -9,-2.9 -9,-3.0 -2,-0.3 2,-0.5 -0.981 33.8-128.1-138.7 149.2 -26.7 -26.9 -1.5 33 89 A N E -C 22 0A 4 -2,-0.3 88,-2.7 -11,-0.2 2,-0.4 -0.892 33.3-165.6 -97.7 130.7 -25.8 -30.4 -0.2 34 90 A I E -C 21 0A 0 -13,-2.8 -13,-2.9 -2,-0.5 89,-0.3 -0.975 20.0-119.6-131.6 126.0 -22.6 -31.4 -1.7 35 91 A L E -Ce 20 123A 14 87,-2.8 89,-3.4 -2,-0.4 2,-0.7 -0.407 25.8-129.8 -63.4 123.9 -20.9 -34.9 -1.8 36 92 A V E + e 0 124A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.738 34.7 176.6 -76.4 113.3 -17.5 -35.0 -0.0 37 93 A D E > + e 0 125A 17 87,-2.4 89,-2.9 -2,-0.7 3,-1.0 -0.873 24.9 176.2-131.9 104.0 -15.1 -36.6 -2.5 38 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.517 81.2 67.0 -82.9 -0.1 -11.3 -37.0 -1.8 39 95 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.131 101.3 45.5-106.1 19.0 -10.9 -38.9 -5.2 40 96 A S < - 0 0 23 -3,-1.0 87,-2.7 84,-0.1 92,-0.1 -0.946 62.0-147.4-147.8 175.3 -11.7 -35.9 -7.5 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.271 61.9 94.2-133.1 8.6 -10.7 -32.2 -7.8 42 98 A N - 0 0 12 98,-0.1 83,-1.3 89,-0.1 2,-0.8 -0.871 61.3-142.6-105.3 139.4 -13.7 -30.2 -9.2 43 99 A F E +F 124 0A 6 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.918 39.3 173.9 -93.2 106.6 -16.3 -28.4 -7.2 44 100 A A E -Fg 123 105A 2 79,-2.2 79,-2.6 -2,-0.8 2,-0.4 -0.992 8.1-177.6-126.3 120.6 -19.2 -29.3 -9.7 45 101 A V E -Fg 122 106A 0 60,-3.0 62,-3.1 -2,-0.4 77,-0.3 -0.989 34.8-104.2-127.7 141.3 -22.8 -28.4 -8.9 46 102 A G E + g 0 107A 1 75,-3.3 11,-3.2 -2,-0.4 62,-0.2 -0.330 38.4 174.7 -55.3 129.2 -26.1 -29.1 -10.6 47 103 A A + 0 0 14 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.138 56.3 55.2-128.1 19.8 -27.2 -25.8 -12.3 48 104 A A S S- 0 0 33 59,-0.2 2,-2.5 7,-0.1 9,-0.1 -0.970 98.4 -88.2-149.3 157.4 -30.3 -26.8 -14.3 49 105 A P + 0 0 97 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.284 49.7 173.3 -78.5 60.8 -33.6 -28.5 -13.2 50 106 A H > - 0 0 53 -2,-2.5 3,-2.2 1,-0.1 5,-0.0 -0.496 39.7-123.2 -54.5 131.6 -32.6 -32.1 -13.6 51 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.724 106.4 59.8 -59.2 -27.1 -35.6 -34.1 -12.1 52 108 A F T 3 S+ 0 0 70 64,-0.1 2,-0.4 62,-0.0 65,-0.4 0.567 89.6 96.1 -71.9 -12.4 -33.5 -36.1 -9.5 53 109 A L < - 0 0 22 -3,-2.2 3,-0.1 1,-0.1 68,-0.1 -0.673 56.9-162.5 -95.6 136.6 -32.4 -32.8 -7.9 54 110 A H S S- 0 0 110 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.781 83.4 -11.2 -76.1 -31.0 -33.9 -31.1 -4.8 55 111 A R - 0 0 81 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.953 63.9-160.2-157.2 171.8 -32.2 -27.9 -5.7 56 112 A Y - 0 0 68 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.977 36.6 -83.7-155.6 160.7 -29.6 -26.5 -8.0 57 113 A Y - 0 0 1 -11,-3.2 2,-0.8 -2,-0.3 3,-0.1 -0.589 34.8-163.7 -72.6 118.1 -27.2 -23.5 -8.4 58 114 A Q > - 0 0 65 -2,-0.4 3,-1.9 1,-0.2 4,-0.2 -0.857 3.9-172.3-105.4 91.1 -29.1 -20.6 -10.1 59 115 A R G > S+ 0 0 45 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.821 78.2 68.5 -55.8 -31.4 -26.3 -18.3 -11.2 60 116 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.691 95.0 55.9 -61.0 -26.5 -28.8 -15.6 -12.2 61 117 A L G < S+ 0 0 92 -3,-1.9 2,-0.6 -33,-0.0 -1,-0.3 0.416 90.6 91.5 -85.0 -1.3 -29.7 -15.0 -8.6 62 118 A S X - 0 0 13 -3,-2.0 3,-0.8 -4,-0.2 -36,-0.1 -0.855 53.5-167.6-109.1 117.9 -26.1 -14.3 -7.5 63 119 A S T 3 S+ 0 0 107 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.651 90.6 50.2 -67.4 -15.4 -24.7 -10.8 -7.6 64 120 A T T 3 S+ 0 0 34 -37,-0.3 2,-0.2 -36,-0.1 -1,-0.2 0.375 77.6 120.3-110.0 -1.1 -21.1 -12.2 -7.1 65 121 A Y < - 0 0 45 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.492 42.7-165.0 -62.7 129.3 -20.9 -14.8 -9.9 66 122 A R E -H 87 0A 149 21,-2.7 21,-2.6 -2,-0.2 2,-0.3 -0.987 15.0-133.3-121.3 129.1 -18.2 -14.3 -12.5 67 123 A D E -H 86 0A 63 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.604 10.6-164.5 -79.0 133.7 -18.3 -16.2 -15.8 68 124 A L E - 0 0 81 17,-1.9 18,-0.2 -2,-0.3 -1,-0.1 0.477 32.2-134.9 -94.8 -1.4 -15.1 -17.7 -17.0 69 125 A R E + 0 0 202 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.892 66.3 114.2 54.0 49.0 -16.6 -18.1 -20.5 70 126 A K E -H 85 0A 101 15,-0.5 15,-2.9 2,-0.0 2,-0.2 -0.972 54.4-144.5-156.6 132.0 -15.3 -21.7 -20.8 71 127 A G E -H 84 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.590 8.2-156.2 -98.1 156.5 -17.0 -25.1 -20.9 72 128 A V E -H 83 0A 10 11,-2.3 11,-2.6 -2,-0.2 2,-0.4 -0.997 3.3-163.6-134.3 137.4 -15.9 -28.4 -19.4 73 129 A Y E -H 82 0A 131 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.994 11.9-177.0-119.8 128.0 -16.8 -31.9 -20.6 74 130 A V E -H 81 0A 1 7,-3.1 7,-2.1 -2,-0.4 2,-0.2 -0.823 1.9-178.5-135.4 95.8 -16.2 -34.7 -18.0 75 131 A P E -H 80 0A 64 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.632 1.2-175.9 -93.2 156.9 -16.8 -38.4 -18.8 76 132 A Y - 0 0 90 3,-3.3 3,-0.1 -2,-0.2 -2,-0.0 -0.741 47.9 -91.1-131.0-178.1 -16.3 -41.3 -16.4 77 133 A T S S+ 0 0 163 1,-0.2 2,-0.7 -2,-0.2 -1,-0.1 0.968 126.6 38.5 -61.2 -53.5 -16.6 -45.1 -17.0 78 134 A Q S S- 0 0 148 -3,-0.1 -1,-0.2 34,-0.1 33,-0.1 -0.905 128.3 -43.8 -92.0 116.2 -20.2 -44.8 -15.9 79 135 A G - 0 0 16 -2,-0.7 -3,-3.3 -4,-0.1 2,-0.3 0.146 57.0-126.1 66.0-164.9 -21.6 -41.5 -17.2 80 136 A K E -HI 75 111A 34 31,-2.0 31,-2.5 -5,-0.3 2,-0.3 -0.987 2.4-140.8-168.6 162.9 -20.6 -37.9 -17.6 81 137 A W E -HI 74 110A 2 -7,-2.1 -7,-3.1 -2,-0.3 2,-0.4 -0.980 8.1-164.3-138.7 151.2 -21.3 -34.3 -16.9 82 138 A E E +HI 73 109A 57 27,-2.7 26,-2.1 -2,-0.3 27,-1.7 -0.985 24.4 150.8-119.0 145.0 -20.8 -31.2 -19.0 83 139 A G E -HI 72 107A 5 -11,-2.6 -11,-2.3 -2,-0.4 2,-0.4 -0.937 42.2 -92.8-156.3-168.2 -20.9 -27.7 -17.6 84 140 A E E -HI 71 106A 78 22,-2.7 22,-3.4 -2,-0.3 2,-0.3 -0.930 35.5-133.7-113.5 132.6 -19.9 -24.0 -17.6 85 141 A L E +HI 70 105A 1 -15,-2.9 -17,-1.9 -2,-0.4 -15,-0.5 -0.629 41.1 133.4 -82.6 141.4 -17.0 -22.7 -15.5 86 142 A G E -HI 67 104A 1 18,-1.8 18,-2.7 -2,-0.3 2,-0.3 -0.911 43.5-112.8-162.7-174.4 -17.2 -19.6 -13.4 87 143 A T E +HI 66 103A 20 -21,-2.6 -21,-2.7 -2,-0.3 2,-0.3 -0.938 33.8 158.0-129.8 153.9 -16.2 -18.4 -9.9 88 144 A D E - 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