==== 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 4J1F . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 376 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16756.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 66.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.3 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 . 0 0.0 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 . 42 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 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 2 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 . 2 4 3 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 0 282 0, 0.0 172,-0.1 0, 0.0 174,-0.1 0.000 360.0 360.0 360.0 123.7 -6.4 -26.5 17.1 2 58 A G + 0 0 20 172,-0.4 174,-1.7 2,-0.0 2,-0.3 0.246 360.0 70.0 85.2 -11.4 -7.5 -30.0 18.3 3 59 A S + 0 0 90 172,-0.2 2,-0.2 173,-0.1 172,-0.1 -0.888 40.6 157.5-150.6 107.6 -11.2 -29.0 19.0 4 60 A F >> + 0 0 27 -2,-0.3 3,-1.5 1,-0.1 4,-0.9 -0.623 6.3 163.4-135.4 69.8 -13.9 -28.2 16.4 5 61 A V G >4 S+ 0 0 112 1,-0.3 3,-0.5 -2,-0.2 -1,-0.1 0.850 74.5 59.3 -62.9 -34.2 -17.3 -28.8 18.0 6 62 A E G 34 S+ 0 0 111 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.667 108.4 47.9 -72.4 -13.5 -19.3 -26.8 15.4 7 63 A M G X4 S+ 0 0 4 -3,-1.5 3,-1.2 161,-0.0 162,-0.5 0.537 84.2 109.6-101.4 -17.3 -17.9 -29.2 12.7 8 64 A V T << S+ 0 0 54 -4,-0.9 160,-0.1 -3,-0.5 -3,-0.0 -0.335 87.9 10.5 -59.0 140.3 -18.7 -32.5 14.4 9 65 A D T 3 S+ 0 0 82 1,-0.1 -1,-0.2 149,-0.1 159,-0.2 0.745 83.2 137.2 63.4 24.8 -21.5 -34.5 12.8 10 66 A N < + 0 0 14 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.396 49.0 81.7 -84.3 6.9 -21.6 -32.2 9.8 11 67 A L E -AB 21 167A 0 156,-2.3 156,-0.9 10,-0.1 2,-0.3 -0.892 53.7-179.8-112.1 143.8 -21.9 -35.2 7.3 12 68 A R E +AB 20 166A 109 8,-2.1 8,-2.5 -2,-0.4 2,-0.3 -0.853 10.5 152.1-126.9 162.0 -25.2 -37.0 6.3 13 69 A G E - B 0 165A 4 152,-1.6 152,-0.6 -2,-0.3 2,-0.4 -0.968 38.7-119.7-170.5 170.7 -25.8 -39.9 4.0 14 70 A K > - 0 0 89 4,-0.5 3,-2.4 -2,-0.3 4,-0.3 -0.973 55.5 -86.7-118.0 142.5 -27.9 -42.9 3.0 15 71 A S T 3 S+ 0 0 39 -2,-0.4 146,-0.0 1,-0.3 4,-0.0 -0.134 115.7 11.1 -46.1 126.6 -26.2 -46.3 2.8 16 72 A G T 3 S+ 0 0 49 1,-0.0 -1,-0.3 288,-0.0 211,-0.1 0.639 112.9 86.8 74.9 9.3 -24.6 -46.9 -0.6 17 73 A Q S < S- 0 0 42 -3,-2.4 -2,-0.2 1,-0.2 98,-0.1 0.490 89.6-119.7-121.3 -1.8 -25.2 -43.2 -1.5 18 74 A G - 0 0 21 -4,-0.3 -4,-0.5 17,-0.1 2,-0.5 -0.174 29.7 -69.6 96.2 176.7 -22.1 -41.5 -0.2 19 75 A Y - 0 0 8 205,-0.4 17,-3.2 17,-0.3 2,-0.3 -0.948 47.4-171.6-117.5 132.1 -21.4 -38.8 2.4 20 76 A Y E -AC 12 35A 27 -8,-2.5 -8,-2.1 -2,-0.5 2,-0.3 -0.893 12.7-153.1-122.8 157.9 -22.4 -35.2 1.9 21 77 A V E -AC 11 34A 1 13,-2.6 13,-2.8 -2,-0.3 2,-0.3 -0.902 28.6-110.6-120.4 146.5 -21.8 -31.8 3.5 22 78 A E E + C 0 33A 68 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.602 44.0 170.1 -73.9 138.3 -24.1 -28.8 3.4 23 79 A M E - C 0 32A 0 9,-3.0 9,-2.5 -2,-0.3 2,-0.4 -0.901 22.8-144.0-138.0 162.6 -22.5 -25.9 1.4 24 80 A T E -DC 91 31A 15 67,-2.4 67,-1.8 -2,-0.3 2,-0.3 -0.993 13.2-170.4-127.7 147.1 -23.7 -22.5 0.1 25 81 A V E > +DC 90 30A 0 5,-1.9 5,-2.5 -2,-0.4 65,-0.2 -0.962 45.8 9.4-130.7 151.1 -22.8 -20.8 -3.2 26 82 A G T 5S- 0 0 7 63,-1.7 4,-0.1 -2,-0.3 36,-0.1 -0.020 89.9 -48.4 81.0 176.5 -23.5 -17.2 -4.6 27 83 A S T 5S+ 0 0 32 1,-0.1 36,-2.5 2,-0.1 37,-0.3 -0.988 132.4 32.6-133.2 120.7 -25.0 -14.0 -3.0 28 84 A P T 5S- 0 0 95 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.633 119.8-107.0 -62.5 158.7 -27.5 -14.4 -1.5 29 85 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.269 26.9-152.6 -64.3 136.5 -26.2 -17.9 -0.5 30 86 A Q E < -C 25 0A 27 -5,-2.5 -5,-1.9 -4,-0.1 2,-0.3 -0.943 17.6-134.6-108.1 122.0 -27.9 -20.9 -2.2 31 87 A T E +C 24 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.613 31.3 168.9 -79.6 135.8 -27.8 -24.0 0.1 32 88 A L E -C 23 0A 3 -9,-2.5 -9,-3.0 -2,-0.3 2,-0.5 -0.974 34.5-126.6-138.6 152.6 -26.8 -27.3 -1.6 33 89 A N E -C 22 0A 12 -2,-0.3 88,-2.6 -11,-0.2 89,-0.6 -0.874 34.0-162.9 -98.1 131.3 -25.9 -30.8 -0.3 34 90 A I E -Ce 21 122A 0 -13,-2.8 -13,-2.6 -2,-0.5 89,-0.2 -0.962 18.8-122.1-128.4 131.6 -22.5 -31.8 -1.7 35 91 A L E -Ce 20 123A 13 87,-3.1 89,-3.7 -2,-0.4 2,-0.7 -0.445 26.3-132.2 -72.1 132.0 -20.9 -35.2 -2.0 36 92 A V E + e 0 124A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.3 -0.767 32.2 178.0 -85.8 115.8 -17.5 -35.2 -0.3 37 93 A D E > + e 0 125A 16 87,-2.5 89,-2.6 -2,-0.7 3,-1.0 -0.872 25.2 178.2-132.2 100.6 -15.0 -36.9 -2.7 38 94 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.494 82.5 66.8 -76.7 -2.7 -11.2 -37.3 -2.0 39 95 A G T 3 S+ 0 0 13 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.225 101.2 43.7-104.0 18.8 -10.8 -39.2 -5.4 40 96 A S < - 0 0 11 -3,-1.0 87,-2.2 84,-0.2 92,-0.1 -0.955 62.4-146.3-150.1 169.4 -11.5 -36.2 -7.7 41 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.224 61.9 96.5-127.1 6.9 -10.6 -32.5 -7.9 42 98 A N - 0 0 6 98,-0.1 83,-1.6 89,-0.1 2,-0.7 -0.829 58.7-145.4 -99.5 145.2 -13.6 -30.6 -9.4 43 99 A F E +F 124 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.4 -0.926 37.9 168.8 -97.3 113.5 -16.3 -28.7 -7.5 44 100 A A E -Fg 123 105A 2 79,-2.6 79,-2.6 -2,-0.7 2,-0.3 -0.987 12.7-178.8-137.2 130.0 -19.3 -29.4 -9.7 45 101 A V E -Fg 122 106A 0 60,-2.4 62,-3.4 -2,-0.4 77,-0.3 -0.944 36.0-101.0-130.2 149.1 -23.0 -28.8 -9.0 46 102 A G E + g 0 107A 1 75,-3.4 11,-2.6 -2,-0.3 62,-0.1 -0.403 37.6 174.8 -62.3 142.5 -26.2 -29.4 -10.8 47 103 A A + 0 0 16 60,-2.1 12,-0.2 9,-0.3 -1,-0.1 0.115 56.4 58.0-139.4 16.0 -27.3 -26.1 -12.4 48 104 A A S S- 0 0 32 59,-0.3 2,-2.6 7,-0.1 9,-0.1 -0.980 98.2 -89.4-143.4 159.5 -30.4 -27.2 -14.4 49 105 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.274 51.3 171.4 -75.9 63.1 -33.6 -28.9 -13.4 50 106 A H > - 0 0 52 -2,-2.6 3,-1.7 1,-0.1 59,-0.0 -0.483 40.0-123.1 -59.7 138.2 -32.6 -32.6 -13.8 51 107 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.729 105.7 60.3 -68.7 -22.7 -35.5 -34.6 -12.3 52 108 A F T 3 S+ 0 0 76 64,-0.1 65,-0.4 65,-0.0 2,-0.4 0.543 90.1 98.5 -71.6 -8.2 -33.5 -36.5 -9.7 53 109 A L < - 0 0 23 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.710 56.6-162.3-100.4 135.5 -32.4 -33.3 -8.1 54 110 A H S S- 0 0 124 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.806 82.2 -14.2 -69.9 -34.8 -33.9 -31.6 -5.0 55 111 A R - 0 0 85 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.936 63.8-156.6-162.3 167.0 -32.3 -28.3 -5.9 56 112 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.980 35.3 -85.7-156.8 157.8 -29.7 -26.8 -8.2 57 113 A Y - 0 0 1 -11,-2.6 2,-0.8 -2,-0.3 3,-0.1 -0.558 34.3-160.6 -71.0 118.4 -27.4 -23.8 -8.5 58 114 A Q > - 0 0 66 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.855 5.5-172.1-105.6 94.8 -29.3 -20.9 -10.2 59 115 A R G > S+ 0 0 47 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.820 78.0 66.8 -55.0 -38.4 -26.5 -18.6 -11.4 60 116 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.691 97.3 55.6 -56.4 -23.2 -28.8 -15.8 -12.5 61 117 A L G < S+ 0 0 92 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.505 90.3 88.3 -89.6 -2.4 -29.7 -15.2 -8.8 62 118 A S X - 0 0 12 -3,-2.0 3,-0.6 -4,-0.2 -36,-0.1 -0.869 55.0-166.9-106.2 123.3 -26.1 -14.7 -7.7 63 119 A S T 3 S+ 0 0 104 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.643 90.1 51.5 -75.8 -16.6 -24.7 -11.2 -7.9 64 120 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.401 77.2 123.9-100.5 2.0 -21.1 -12.5 -7.4 65 121 A Y < - 0 0 48 -3,-0.6 2,-0.5 -6,-0.3 23,-0.2 -0.453 42.1-165.2 -68.8 134.9 -21.1 -15.1 -10.1 66 122 A R E -H 87 0A 152 21,-3.1 21,-2.7 -2,-0.2 2,-0.2 -0.982 13.5-137.4-127.4 117.0 -18.3 -14.6 -12.7 67 123 A D E -H 86 0A 60 -2,-0.5 19,-0.2 19,-0.2 18,-0.0 -0.524 9.3-161.8 -76.1 138.0 -18.4 -16.5 -15.9 68 124 A L E - 0 0 74 17,-2.2 18,-0.2 2,-0.2 -1,-0.1 0.360 30.6-134.2 -97.3 1.5 -15.2 -18.1 -17.2 69 125 A R E + 0 0 206 16,-0.3 2,-0.3 1,-0.2 17,-0.1 0.898 68.0 116.7 47.7 51.6 -16.7 -18.4 -20.8 70 126 A K E - 0 0 105 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.956 53.8-146.3-156.8 129.1 -15.4 -22.0 -20.9 71 127 A G E -H 84 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.492 7.6-163.3 -91.6 157.5 -17.0 -25.5 -21.2 72 128 A V E -H 83 0A 13 11,-1.8 11,-3.1 -2,-0.2 2,-0.5 -0.978 6.0-165.5-145.4 133.3 -15.9 -28.9 -19.6 73 129 A Y E -H 82 0A 129 -2,-0.3 9,-0.3 9,-0.3 -2,-0.0 -0.992 13.6-172.8-118.5 118.1 -17.0 -32.4 -20.6 74 130 A V E -H 81 0A 0 7,-3.5 7,-1.4 -2,-0.5 2,-0.2 -0.814 2.6-175.7-124.8 90.6 -16.1 -35.0 -17.9 75 131 A P E +H 80 0A 71 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.592 3.5 177.2 -86.6 152.2 -16.6 -38.7 -18.6 76 132 A Y - 0 0 86 3,-0.8 3,-0.1 -2,-0.2 4,-0.0 -0.664 49.9 -92.1-129.3-174.3 -16.0 -41.5 -16.0 77 133 A T S S+ 0 0 161 1,-0.3 2,-1.3 -2,-0.2 3,-0.1 0.956 127.9 51.7 -73.0 -48.2 -16.6 -45.3 -16.5 78 134 A Q S S- 0 0 162 1,-0.2 -1,-0.3 -3,-0.1 33,-0.1 -0.759 127.4 -83.6 -78.3 89.2 -20.1 -44.9 -15.1 79 135 A G - 0 0 22 -2,-1.3 -3,-0.8 -3,-0.1 -1,-0.2 0.488 53.5 -92.4 22.2-158.6 -21.0 -42.0 -17.5 80 136 A K E -H 75 0A 35 31,-0.2 31,-2.5 -5,-0.2 2,-0.3 -0.607 8.0-139.2-138.0 170.5 -20.5 -38.3 -17.5 81 137 A W E -HI 74 110A 5 -7,-1.4 -7,-3.5 29,-0.2 2,-0.4 -0.987 12.2-161.4-140.8 148.3 -21.3 -34.7 -16.9 82 138 A E E +HI 73 109A 50 27,-2.7 26,-2.1 -2,-0.3 27,-1.7 -0.976 23.9 161.3-119.8 144.3 -20.8 -31.5 -19.0 83 139 A G E -HI 72 107A 5 -11,-3.1 -11,-1.8 -2,-0.4 2,-0.5 -0.945 39.3-103.8-152.6 179.2 -20.8 -28.0 -17.6 84 140 A E E -HI 71 106A 82 22,-2.4 22,-2.6 -2,-0.3 2,-0.3 -0.917 36.9-131.5-110.9 132.6 -20.0 -24.3 -17.8 85 141 A L E + I 0 105A 1 -15,-3.0 -17,-2.2 -2,-0.5 -15,-0.5 -0.610 41.3 137.7 -85.6 137.0 -17.1 -23.1 -15.7 86 142 A G E -HI 67 104A 1 18,-2.0 18,-2.6 -2,-0.3 2,-0.3 -0.917 41.5-116.5-154.3-178.4 -17.4 -19.9 -13.5 87 143 A T E +HI 66 103A 19 -21,-2.7 -21,-3.1 -2,-0.3 2,-0.3 -0.959 34.0 156.9-126.0 156.3 -16.4 -18.6 -10.1 88 144 A D E - 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