==== 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 4J1E . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 379 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16373.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 68.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 47 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 0 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 2 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 4 2 2 5 1 0 0 0 1 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 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 0 275 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 138.7 -6.8 -26.5 17.5 2 58 A G + 0 0 16 172,-0.3 174,-1.9 2,-0.1 175,-0.3 0.298 360.0 67.8 77.5 -6.4 -8.3 -30.0 18.5 3 59 A S + 0 0 91 172,-0.2 172,-0.1 173,-0.1 3,-0.1 -0.902 41.8 157.4-151.1 116.0 -11.9 -29.0 19.3 4 60 A F >> + 0 0 29 -2,-0.3 3,-2.4 1,-0.1 4,-0.8 -0.493 5.1 167.7-143.0 62.7 -14.4 -27.8 16.7 5 61 A V T 34 S+ 0 0 116 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.767 73.5 63.3 -59.5 -29.7 -17.9 -28.4 18.1 6 62 A E T 34 S+ 0 0 102 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.709 107.4 44.4 -66.6 -20.9 -19.6 -26.3 15.4 7 63 A M T X4 S+ 0 0 3 -3,-2.4 3,-1.5 161,-0.0 162,-0.6 0.594 84.2 109.3-102.1 -11.9 -18.4 -28.8 12.8 8 64 A V T 3< S+ 0 0 50 -4,-0.8 160,-0.1 -3,-0.4 162,-0.0 -0.416 90.7 11.1 -67.8 136.6 -19.2 -32.1 14.5 9 65 A D T 3 S+ 0 0 85 149,-0.1 -1,-0.3 -2,-0.1 159,-0.2 0.733 84.2 134.3 67.1 26.8 -22.1 -33.9 12.8 10 66 A N < + 0 0 16 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.476 52.3 81.6 -86.3 1.5 -22.1 -31.5 9.8 11 67 A L E +AB 21 167A 0 156,-2.3 156,-1.2 10,-0.1 2,-0.3 -0.836 53.4 173.6-105.2 145.5 -22.4 -34.5 7.3 12 68 A R E +AB 20 166A 104 8,-2.2 8,-3.0 -2,-0.4 2,-0.3 -0.916 9.4 141.4-134.9 167.1 -25.5 -36.4 6.3 13 69 A G E -AB 19 165A 3 152,-1.4 152,-2.4 -2,-0.3 2,-0.3 -0.973 39.0-114.1-179.3-178.6 -26.3 -39.1 3.8 14 70 A K > - 0 0 81 4,-0.6 3,-2.8 -2,-0.3 4,-0.5 -0.970 51.5 -81.8-131.2 147.7 -28.3 -42.3 3.1 15 71 A S T 3 S+ 0 0 36 -2,-0.3 290,-0.1 1,-0.3 146,-0.0 -0.234 118.1 16.2 -48.1 127.8 -26.8 -45.7 2.5 16 72 A G T 3 S+ 0 0 59 288,-0.0 -1,-0.3 1,-0.0 211,-0.1 0.280 114.5 76.2 95.4 -11.0 -25.6 -46.1 -1.0 17 73 A Q S < S- 0 0 35 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.475 88.8-127.9-123.5 3.9 -25.7 -42.3 -1.7 18 74 A G - 0 0 19 -4,-0.5 -4,-0.6 17,-0.1 2,-0.5 -0.276 32.1 -57.6 85.9-175.7 -22.6 -40.9 0.0 19 75 A Y E -A 13 0A 8 205,-0.3 17,-3.0 17,-0.3 2,-0.3 -0.961 48.2-173.2-117.2 130.6 -21.9 -38.1 2.5 20 76 A Y E -AC 12 35A 25 -8,-3.0 -8,-2.2 -2,-0.5 2,-0.3 -0.849 11.7-154.4-127.4 157.9 -22.8 -34.4 1.9 21 77 A V E -AC 11 34A 2 13,-2.4 13,-2.7 -2,-0.3 2,-0.3 -0.911 28.8-110.1-121.5 151.9 -22.2 -31.1 3.6 22 78 A E E + C 0 33A 63 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.665 41.9 172.9 -83.2 141.5 -24.4 -28.0 3.4 23 79 A M E - C 0 32A 0 9,-3.0 9,-2.4 -2,-0.3 2,-0.4 -0.893 23.2-139.7-134.6 163.2 -22.8 -25.1 1.5 24 80 A T E -DC 91 31A 19 67,-2.8 67,-1.8 -2,-0.3 2,-0.4 -0.972 15.8-170.4-123.3 150.4 -24.0 -21.7 0.4 25 81 A V E > +DC 90 30A 0 5,-1.9 5,-2.7 -2,-0.4 65,-0.2 -0.992 45.2 5.4-135.3 137.3 -23.1 -20.1 -3.0 26 82 A G T 5S- 0 0 6 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.003 88.8 -46.9 91.5 173.5 -23.7 -16.6 -4.2 27 83 A S T 5S+ 0 0 29 1,-0.1 36,-3.0 2,-0.1 37,-0.3 -0.982 131.1 31.2-130.0 117.1 -25.1 -13.3 -2.8 28 84 A P T 5S- 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.578 120.5-103.4 -70.2 161.5 -27.6 -13.6 -1.3 29 85 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.268 29.3-155.7 -64.9 132.5 -26.5 -17.1 -0.2 30 86 A Q E < -C 25 0A 26 -5,-2.7 -5,-1.9 -4,-0.1 2,-0.3 -0.951 17.5-136.4-102.9 126.3 -28.2 -20.1 -2.0 31 87 A T E +C 24 0A 67 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.635 31.4 167.5 -87.4 132.6 -28.1 -23.3 0.2 32 88 A L E -C 23 0A 2 -9,-2.4 -9,-3.0 -2,-0.3 2,-0.5 -0.983 34.9-126.3-140.5 150.0 -27.1 -26.5 -1.5 33 89 A N E -C 22 0A 17 -2,-0.3 88,-2.9 -11,-0.2 89,-0.6 -0.861 32.2-163.6 -98.7 134.0 -26.1 -30.0 -0.2 34 90 A I E -Ce 21 122A 0 -13,-2.7 -13,-2.4 -2,-0.5 89,-0.3 -0.971 19.2-121.2-131.6 122.5 -22.8 -31.0 -1.7 35 91 A L E -Ce 20 123A 14 87,-3.0 89,-3.6 -2,-0.4 2,-0.7 -0.398 26.7-128.2 -63.0 130.8 -21.2 -34.5 -1.8 36 92 A V E + e 0 124A 0 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.735 35.2 176.9 -82.3 117.5 -17.8 -34.6 -0.1 37 93 A D E > + e 0 125A 17 87,-2.4 89,-2.6 -2,-0.7 3,-1.1 -0.839 25.9 174.9-134.0 105.5 -15.4 -36.2 -2.6 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.492 79.8 72.7 -87.0 3.1 -11.6 -36.6 -1.9 39 95 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.298 101.4 32.6 -95.7 5.9 -11.4 -38.5 -5.2 40 96 A S < - 0 0 17 -3,-1.1 87,-2.9 84,-0.2 86,-0.2 -0.907 63.7-141.3-153.1 175.0 -11.8 -35.4 -7.6 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.238 63.1 96.8-134.8 11.9 -10.9 -31.7 -7.5 42 98 A N - 0 0 12 98,-0.1 83,-1.5 89,-0.1 2,-0.8 -0.868 60.2-142.4-102.6 143.0 -13.8 -29.7 -9.1 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.903 37.3 169.8 -95.0 111.6 -16.5 -27.9 -7.2 44 100 A A E -Fg 123 105A 2 79,-2.2 79,-3.0 -2,-0.8 2,-0.4 -0.994 10.8-176.9-132.7 130.3 -19.4 -28.7 -9.6 45 101 A V E -Fg 122 106A 0 60,-2.7 62,-3.2 -2,-0.4 77,-0.3 -0.972 36.3-101.4-133.8 140.8 -23.1 -28.0 -8.8 46 102 A G E + g 0 107A 1 75,-3.1 11,-3.1 -2,-0.4 62,-0.1 -0.322 37.8 177.4 -54.7 134.5 -26.4 -28.6 -10.7 47 103 A A + 0 0 15 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.162 57.1 59.2-134.6 20.3 -27.4 -25.3 -12.2 48 104 A A S S- 0 0 33 59,-0.2 2,-2.8 7,-0.1 9,-0.1 -0.970 96.9 -91.3-149.0 157.9 -30.5 -26.3 -14.2 49 105 A P + 0 0 98 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.251 51.7 170.9 -74.5 64.3 -33.9 -28.0 -13.2 50 106 A H > - 0 0 53 -2,-2.8 3,-1.9 1,-0.1 -2,-0.0 -0.559 41.9-121.5 -69.1 144.5 -32.9 -31.7 -13.7 51 107 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.712 108.7 57.6 -67.2 -20.7 -35.8 -33.8 -12.3 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 62,-0.0 2,-0.4 0.476 89.8 97.1 -81.6 -8.6 -33.6 -35.6 -9.7 53 109 A L < - 0 0 22 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.742 51.6-168.1 -95.6 129.5 -32.5 -32.3 -8.0 54 110 A H S S+ 0 0 111 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.805 83.0 1.0 -71.0 -32.7 -34.1 -30.7 -4.9 55 111 A R - 0 0 78 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.935 67.5-167.9-152.5 157.0 -32.3 -27.4 -5.4 56 112 A Y - 0 0 70 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.977 35.8 -92.0-154.3 158.8 -29.8 -26.0 -8.1 57 113 A Y - 0 0 0 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.601 31.6-161.9 -74.2 124.8 -27.6 -22.9 -8.4 58 114 A Q > - 0 0 62 -2,-0.4 3,-2.1 1,-0.2 4,-0.3 -0.883 3.6-170.9-110.0 93.0 -29.4 -20.0 -10.1 59 115 A R G > S+ 0 0 47 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.782 80.2 69.2 -54.2 -32.7 -26.5 -17.8 -11.2 60 116 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.705 96.0 54.5 -58.4 -23.8 -29.1 -15.1 -12.2 61 117 A L G < S+ 0 0 96 -3,-2.1 2,-0.6 -33,-0.0 -1,-0.3 0.508 91.1 88.7 -91.4 -2.6 -29.9 -14.5 -8.5 62 118 A S X - 0 0 13 -3,-1.6 3,-0.8 -4,-0.3 -36,-0.1 -0.823 53.5-167.8-104.2 122.0 -26.3 -13.9 -7.4 63 119 A S T 3 S+ 0 0 105 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.645 90.7 52.2 -72.1 -13.2 -24.9 -10.4 -7.5 64 120 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.409 77.5 121.7-109.3 3.7 -21.4 -11.7 -6.9 65 121 A Y < - 0 0 45 -3,-0.8 2,-0.5 -6,-0.3 23,-0.2 -0.441 41.0-167.6 -65.2 134.8 -21.2 -14.3 -9.8 66 122 A R E -H 87 0A 150 21,-2.6 21,-2.6 -2,-0.2 2,-0.3 -0.988 15.0-136.3-130.0 123.1 -18.4 -13.8 -12.3 67 123 A D E -H 86 0A 73 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.602 9.7-163.3 -81.9 136.7 -18.5 -15.7 -15.5 68 124 A L E - 0 0 75 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.463 31.8-133.9 -95.0 -2.3 -15.2 -17.2 -16.8 69 125 A R E + 0 0 211 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.899 67.6 113.7 48.0 52.5 -16.6 -17.7 -20.3 70 126 A K E - 0 0 106 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.986 53.3-149.6-154.1 132.5 -15.2 -21.2 -20.5 71 127 A G E -H 84 0A 42 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.518 6.9-157.2 -97.1 167.4 -17.1 -24.6 -20.7 72 128 A V E -H 83 0A 14 11,-1.8 11,-2.5 -2,-0.2 2,-0.5 -0.975 4.7-162.0-146.1 136.3 -15.9 -27.9 -19.4 73 129 A Y E -H 82 0A 136 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.996 14.0-174.2-120.0 125.2 -17.0 -31.5 -20.5 74 130 A V E -H 81 0A 0 7,-3.4 7,-2.2 -2,-0.5 2,-0.3 -0.854 4.3-177.5-130.2 98.8 -16.2 -34.1 -17.9 75 131 A P E -H 80 0A 64 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.701 2.6-174.3 -90.4 147.0 -16.8 -37.8 -18.7 76 132 A Y - 0 0 81 3,-3.1 3,-0.2 -2,-0.3 -2,-0.0 -0.600 48.6 -86.2-117.3-172.4 -16.1 -40.6 -16.1 77 133 A T S S+ 0 0 157 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.964 124.3 15.5 -62.1 -50.8 -16.3 -44.4 -16.6 78 134 A Q S S+ 0 0 141 34,-0.1 -1,-0.3 -3,-0.0 2,-0.0 -0.989 126.8 17.4-114.4 136.7 -19.9 -44.2 -15.9 79 135 A G - 0 0 14 -2,-0.5 -3,-3.1 -3,-0.2 2,-0.3 -0.023 58.0-154.8 97.0 153.7 -21.6 -40.8 -16.0 80 136 A K E -HI 75 111A 30 31,-1.8 31,-2.4 -5,-0.3 2,-0.3 -0.955 3.5-164.1-155.7 153.6 -20.6 -37.4 -17.4 81 137 A W E -HI 74 110A 1 -7,-2.2 -7,-3.4 -2,-0.3 2,-0.3 -0.984 4.2-158.8-138.9 158.0 -21.4 -33.8 -16.8 82 138 A E E +HI 73 109A 63 27,-2.5 26,-2.2 -2,-0.3 27,-1.5 -0.969 24.4 162.3-127.7 142.6 -21.0 -30.6 -18.9 83 139 A G E -HI 72 107A 5 -11,-2.5 -11,-1.8 -2,-0.3 2,-0.5 -0.945 38.7-111.7-154.9 178.4 -20.8 -27.1 -17.3 84 140 A E E -HI 71 106A 84 22,-2.1 22,-2.9 -2,-0.3 -13,-0.2 -0.963 36.2-132.7-119.6 131.1 -20.0 -23.5 -17.6 85 141 A L E + I 0 105A 3 -15,-3.0 -17,-2.1 -2,-0.5 -15,-0.5 -0.554 41.3 133.6 -84.9 140.4 -17.1 -22.2 -15.3 86 142 A G E -HI 67 104A 0 18,-1.7 18,-2.7 -19,-0.3 2,-0.3 -0.931 43.5-111.0-155.7-165.7 -17.3 -19.0 -13.2 87 143 A T E +HI 66 103A 22 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.935 33.7 160.8-130.6 158.4 -16.5 -17.8 -9.6 88 144 A D E - 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