==== 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 4J1I . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.KUGLSTATTER,M.STIHLE . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 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 . 113 30.5 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 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 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 . 1 5 2 3 2 5 0 1 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 0 256 0, 0.0 171,-0.1 0, 0.0 173,-0.1 0.000 360.0 360.0 360.0 135.0 6.5 -26.5 -17.2 2 58 A G + 0 0 19 171,-0.3 173,-1.9 2,-0.0 174,-0.3 0.246 360.0 66.4 80.3 -10.6 7.7 -30.0 -18.4 3 59 A S + 0 0 86 171,-0.2 171,-0.1 172,-0.1 170,-0.0 -0.929 43.1 156.9-156.3 115.5 11.3 -28.9 -19.2 4 60 A F >> + 0 0 25 -2,-0.3 3,-2.1 1,-0.1 4,-0.9 -0.545 4.9 167.5-148.2 58.5 14.0 -27.8 -16.6 5 61 A V T 34 S+ 0 0 118 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.764 73.8 63.4 -50.8 -33.7 17.3 -28.3 -18.2 6 62 A E T 34 S+ 0 0 106 1,-0.2 -1,-0.3 4,-0.0 -2,-0.0 0.714 107.7 44.9 -66.7 -16.3 19.2 -26.3 -15.5 7 63 A M T X4 S+ 0 0 5 -3,-2.1 3,-1.3 160,-0.0 161,-0.6 0.643 82.3 110.4-104.8 -20.4 18.0 -28.9 -12.8 8 64 A V T 3< S+ 0 0 54 -4,-0.9 159,-0.1 1,-0.3 -3,-0.0 -0.288 89.6 11.2 -57.3 136.5 18.7 -32.2 -14.6 9 65 A D T 3 S+ 0 0 120 1,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.811 84.0 136.6 66.2 27.0 21.7 -34.1 -13.0 10 66 A N < + 0 0 14 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.400 50.7 78.9 -88.1 4.7 21.7 -31.8 -9.9 11 67 A L E -AB 21 166A 1 155,-2.4 155,-0.8 10,-0.1 2,-0.3 -0.874 54.7-179.5-110.2 152.1 22.1 -34.7 -7.4 12 68 A R E +AB 20 165A 126 8,-1.9 8,-2.6 -2,-0.3 153,-0.3 -0.854 8.6 156.0-133.1 170.7 25.2 -36.7 -6.5 13 69 A G E -AB 19 164A 6 151,-1.3 151,-0.5 -2,-0.3 2,-0.4 -0.963 36.8-120.7-176.3 165.5 25.9 -39.6 -4.1 14 70 A K E >> -A 18 0A 95 4,-0.5 3,-2.9 -2,-0.3 4,-0.6 -0.964 59.5 -82.0-115.8 142.8 28.1 -42.6 -3.2 15 71 A S T 34 S+ 0 0 64 -2,-0.4 289,-0.1 1,-0.3 146,-0.0 -0.107 116.0 5.4 -40.4 124.9 26.4 -45.9 -3.0 16 72 A G T 34 S+ 0 0 48 1,-0.1 -1,-0.3 210,-0.0 210,-0.1 0.619 110.7 89.0 69.4 9.9 24.6 -46.3 0.3 17 73 A Q T <4 S- 0 0 37 -3,-2.9 -2,-0.2 1,-0.2 -1,-0.1 0.472 91.2-120.6-114.2 -1.8 25.4 -42.8 1.5 18 74 A G E < -A 14 0A 19 -4,-0.6 -4,-0.5 17,-0.1 2,-0.4 -0.256 27.7 -68.3 97.2 177.3 22.3 -41.1 -0.1 19 75 A Y E -A 13 0A 8 204,-0.3 17,-3.0 17,-0.3 2,-0.3 -0.939 48.0-174.5-113.8 132.6 21.6 -38.4 -2.6 20 76 A Y E -AC 12 35A 12 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.879 12.8-150.4-127.7 157.7 22.4 -34.8 -1.9 21 77 A V E -AC 11 34A 2 13,-3.0 13,-2.6 -2,-0.3 2,-0.4 -0.877 28.3-107.8-120.6 153.9 21.9 -31.4 -3.7 22 78 A E E + C 0 33A 58 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.682 44.3 171.2 -81.0 135.4 24.1 -28.3 -3.5 23 79 A M E - C 0 32A 0 9,-2.9 9,-2.9 -2,-0.4 2,-0.4 -0.898 22.7-143.7-135.7 158.4 22.5 -25.5 -1.5 24 80 A T E -DC 91 31A 15 67,-2.5 67,-2.1 -2,-0.3 2,-0.3 -0.996 13.2-169.9-123.9 144.9 23.7 -22.1 -0.3 25 81 A V E > +DC 90 30A 0 5,-2.0 5,-2.3 -2,-0.4 65,-0.2 -0.958 46.7 4.2-129.0 143.2 22.8 -20.5 3.0 26 82 A G T 5S- 0 0 7 63,-2.2 4,-0.1 -2,-0.3 36,-0.1 0.033 89.6 -45.7 83.1 179.4 23.5 -16.9 4.3 27 83 A S T 5S+ 0 0 32 2,-0.1 36,-2.2 1,-0.0 37,-0.3 -0.998 130.8 31.9-137.3 121.2 25.0 -13.7 2.7 28 84 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.673 119.4-104.6 -56.3 159.5 27.5 -14.1 1.2 29 85 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.351 28.2-153.9 -62.9 134.2 26.3 -17.6 0.2 30 86 A Q E < -C 25 0A 25 -5,-2.3 -5,-2.0 -4,-0.1 2,-0.4 -0.944 18.6-134.5-106.8 122.7 28.0 -20.6 2.0 31 87 A T E +C 24 0A 66 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.642 31.7 170.8 -80.2 132.5 27.9 -23.6 -0.3 32 88 A L E -C 23 0A 2 -9,-2.9 -9,-2.9 -2,-0.4 2,-0.5 -0.983 31.9-130.5-137.8 145.7 26.8 -26.9 1.4 33 89 A N E -C 22 0A 7 -2,-0.3 88,-2.8 -11,-0.2 89,-0.5 -0.895 32.3-166.8 -95.6 135.9 25.9 -30.4 0.2 34 90 A I E -C 21 0A 0 -13,-2.6 -13,-3.0 -2,-0.5 89,-0.3 -0.979 20.9-118.6-137.0 123.7 22.6 -31.4 1.6 35 91 A L E -Ce 20 123A 14 87,-2.7 89,-3.6 -2,-0.4 2,-0.7 -0.412 26.2-129.8 -59.8 128.1 20.9 -34.9 1.7 36 92 A V E + e 0 124A 0 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.708 34.7 176.4 -82.5 111.6 17.5 -35.0 -0.0 37 93 A D E > + e 0 125A 16 87,-2.3 89,-2.5 -2,-0.7 3,-1.0 -0.853 25.1 176.8-129.4 104.2 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 0.518 80.7 69.3 -80.7 2.1 11.4 -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 0.210 100.2 40.3-105.1 17.1 11.0 -38.8 5.1 40 96 A S < - 0 0 20 -3,-1.0 87,-2.6 84,-0.1 92,-0.1 -0.937 63.2-144.1-150.9 172.6 11.7 -35.9 7.5 41 97 A S + 0 0 0 90,-0.4 2,-0.4 -2,-0.3 100,-0.1 0.136 62.3 96.8-130.4 17.3 10.7 -32.2 7.6 42 98 A N - 0 0 12 98,-0.1 83,-1.5 89,-0.1 2,-0.8 -0.908 59.9-143.7-108.2 138.7 13.7 -30.2 9.1 43 99 A F E +F 124 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.898 38.7 170.1 -89.6 108.4 16.3 -28.3 7.2 44 100 A A E -Fg 123 105A 2 79,-2.2 79,-2.7 -2,-0.8 2,-0.4 -0.994 9.8-176.6-131.1 123.1 19.2 -29.2 9.6 45 101 A V E -Fg 122 106A 0 60,-2.3 62,-2.9 -2,-0.4 77,-0.3 -0.958 36.1-100.0-126.1 143.5 22.9 -28.4 8.8 46 102 A G E + g 0 107A 1 75,-3.5 11,-3.0 -2,-0.4 62,-0.1 -0.289 40.6 173.3 -49.3 132.8 26.2 -29.1 10.5 47 103 A A + 0 0 14 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.202 56.9 53.8-133.1 18.6 27.2 -25.8 12.2 48 104 A A S S- 0 0 31 59,-0.2 2,-2.4 7,-0.1 5,-0.1 -0.970 97.9 -89.0-151.7 153.0 30.3 -26.8 14.2 49 105 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.298 49.8 172.3 -75.7 61.5 33.6 -28.5 13.1 50 106 A H > - 0 0 54 -2,-2.4 3,-2.0 1,-0.1 59,-0.0 -0.502 41.3-122.1 -58.8 135.4 32.7 -32.2 13.6 51 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.732 108.1 60.4 -61.7 -26.2 35.6 -34.2 12.2 52 108 A F T 3 S+ 0 0 72 64,-0.1 65,-0.4 62,-0.0 2,-0.3 0.648 88.2 96.1 -71.8 -20.6 33.4 -36.0 9.6 53 109 A L < - 0 0 23 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.575 54.5-163.7 -87.2 130.6 32.4 -32.7 7.9 54 110 A H S S- 0 0 110 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.825 83.6 -8.6 -70.2 -32.8 33.9 -31.2 4.8 55 111 A R - 0 0 78 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.942 65.9-161.7-156.0 168.9 32.2 -27.9 5.5 56 112 A Y - 0 0 68 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.984 34.8 -87.5-157.6 158.3 29.7 -26.5 7.9 57 113 A Y - 0 0 0 -11,-3.0 2,-0.8 -2,-0.3 3,-0.1 -0.542 33.1-162.2 -75.9 125.8 27.4 -23.5 8.3 58 114 A Q > - 0 0 60 -2,-0.3 3,-2.2 1,-0.2 4,-0.3 -0.860 3.3-170.5-116.9 91.2 29.2 -20.6 10.0 59 115 A R G > S+ 0 0 48 -2,-0.8 3,-2.4 1,-0.3 6,-0.3 0.844 79.7 67.3 -54.3 -35.6 26.4 -18.3 11.2 60 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.670 95.1 57.7 -62.0 -22.0 28.8 -15.5 12.2 61 117 A L G < S+ 0 0 94 -3,-2.2 2,-0.6 1,-0.0 -1,-0.3 0.506 91.0 89.4 -85.3 -2.1 29.7 -15.0 8.5 62 118 A S X - 0 0 14 -3,-2.4 3,-0.6 -4,-0.3 -36,-0.1 -0.849 51.6-171.4-108.7 121.4 26.1 -14.3 7.5 63 119 A S T 3 S+ 0 0 108 -36,-2.2 -1,-0.1 -2,-0.6 -3,-0.0 0.643 91.0 52.5 -76.0 -15.7 24.6 -10.8 7.7 64 120 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.419 78.7 120.7-103.6 -1.2 21.1 -12.2 7.1 65 121 A Y < - 0 0 47 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.435 42.5-167.5 -62.0 130.6 21.1 -14.8 9.9 66 122 A R E -H 87 0A 151 21,-2.8 21,-2.8 -2,-0.2 2,-0.2 -0.985 15.1-136.5-124.9 122.9 18.3 -14.3 12.4 67 123 A D E -H 86 0A 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.514 8.8-162.1 -75.5 134.1 18.5 -16.2 15.7 68 124 A L E - 0 0 77 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.477 31.1-134.5 -96.1 -0.7 15.2 -17.8 16.9 69 125 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.899 67.6 112.4 56.0 47.1 16.7 -18.1 20.5 70 126 A K E -H 85 0A 95 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.979 55.9-142.7-158.4 130.1 15.3 -21.7 20.7 71 127 A G E -H 84 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.497 7.8-157.1 -94.1 162.0 17.0 -25.1 20.9 72 128 A V E -H 83 0A 11 11,-1.9 11,-2.6 -2,-0.2 2,-0.4 -0.994 3.1-165.5-141.7 137.5 15.9 -28.5 19.3 73 129 A Y E -H 82 0A 130 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.982 11.2-175.7-126.1 119.3 16.9 -31.9 20.4 74 130 A V E -H 81 0A 1 7,-3.7 7,-2.1 -2,-0.4 2,-0.3 -0.868 3.1-177.6-129.0 97.4 16.2 -34.8 17.9 75 131 A P E -H 80 0A 67 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.672 1.4-178.6 -89.0 153.4 16.8 -38.4 18.7 76 132 A Y - 0 0 92 3,-2.8 3,-0.1 -2,-0.3 -2,-0.0 -0.711 52.6 -78.5-128.1-174.6 16.2 -41.3 16.2 77 133 A T S S+ 0 0 151 -2,-0.2 2,-0.5 1,-0.2 3,-0.0 0.944 126.0 21.2 -58.4 -53.6 16.6 -45.1 16.8 78 134 A Q S S- 0 0 149 34,-0.1 -1,-0.2 -3,-0.0 33,-0.1 -0.971 126.6 -8.7-109.1 134.7 20.4 -44.7 16.4 79 135 A G - 0 0 15 -2,-0.5 -3,-2.8 -3,-0.1 2,-0.3 0.095 57.9-147.3 77.6 178.0 21.8 -41.3 16.9 80 136 A K E -HI 75 111A 31 31,-1.9 31,-2.8 -5,-0.3 2,-0.3 -0.979 4.0-142.6-173.6 154.3 20.6 -37.9 17.4 81 137 A W E -HI 74 110A 2 -7,-2.1 -7,-3.7 -2,-0.3 2,-0.4 -0.980 5.6-163.4-136.0 155.5 21.3 -34.3 16.8 82 138 A E E +HI 73 109A 55 27,-2.2 26,-2.0 -2,-0.3 27,-1.6 -0.974 24.8 158.8-125.3 143.9 20.8 -31.1 18.9 83 139 A G E -HI 72 107A 6 -11,-2.6 -11,-1.9 -2,-0.4 2,-0.5 -0.932 40.2 -99.3-154.1-177.2 20.9 -27.6 17.4 84 140 A E E -HI 71 106A 85 22,-2.6 22,-3.1 -2,-0.3 2,-0.3 -0.917 37.0-135.3-110.8 128.8 20.0 -24.0 17.5 85 141 A L E +HI 70 105A 0 -15,-3.0 -17,-2.3 -2,-0.5 -15,-0.5 -0.643 41.6 125.3 -82.8 142.8 17.1 -22.7 15.5 86 142 A G E -HI 67 104A 0 18,-1.7 18,-2.7 -2,-0.3 2,-0.3 -0.946 45.9-107.2-167.8-167.4 17.0 -19.6 13.3 87 143 A T E +HI 66 103A 19 -21,-2.8 -21,-2.8 -2,-0.3 2,-0.3 -0.918 33.2 158.1-131.7 160.6 16.3 -18.4 9.8 88 144 A D E - 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