==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-DEC-11 4ACU . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.SWAHN,J.HOLENZ,J.KIHLSTROM,K.KOLMODIN,J.LINDSTROM,N.PLOBEC . 372 3 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16257.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 68.8 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 . 112 30.1 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 . 4 1.1 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 . 45 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.5 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 4 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 2 3 3 4 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 1 499 A G 0 0 57 0, 0.0 95,-0.4 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 42.1 -20.8 -2.4 -30.7 2 500 A S >> - 0 0 66 93,-0.1 3,-0.6 1,-0.1 4,-0.6 -0.273 360.0-101.1 -75.5 164.3 -22.6 -1.9 -27.3 3 501 A F H >> S+ 0 0 81 1,-0.2 4,-1.0 2,-0.2 3,-0.8 0.815 123.8 61.0 -55.7 -33.1 -21.0 -1.9 -23.8 4 502 A V H >4 S+ 0 0 108 1,-0.3 3,-0.8 2,-0.2 -1,-0.2 0.920 104.5 47.2 -58.0 -48.9 -22.2 -5.5 -23.4 5 1 A E H <4 S+ 0 0 128 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.520 107.5 58.9 -72.8 -7.7 -20.1 -6.6 -26.5 6 2 A M H X< S+ 0 0 4 -3,-0.8 3,-1.2 -4,-0.6 159,-0.5 0.676 80.2 109.0 -93.3 -20.3 -17.1 -4.6 -24.9 7 3 A V T << S+ 0 0 39 -4,-1.0 157,-0.1 -3,-0.8 -3,-0.0 -0.273 86.9 11.0 -57.8 139.0 -17.1 -6.7 -21.7 8 4 A D T 3 S+ 0 0 122 149,-0.1 -1,-0.2 1,-0.1 156,-0.2 0.741 83.2 134.8 61.7 31.7 -14.1 -9.1 -21.4 9 5 A N < + 0 0 18 -3,-1.2 12,-0.6 84,-0.1 2,-0.3 0.415 52.3 80.3 -87.7 -0.3 -12.3 -7.4 -24.4 10 6 A L E +AB 20 163A 3 153,-2.3 153,-1.2 10,-0.1 2,-0.3 -0.857 53.1 179.9-108.5 152.3 -8.9 -7.3 -22.4 11 7 A R E +A 19 0A 158 8,-1.9 8,-3.0 -2,-0.3 2,-0.2 -0.879 35.5 62.5-135.1 166.1 -6.3 -10.0 -21.8 12 8 A G E -A 18 0A 20 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.687 63.9 -87.9 116.0-170.6 -3.0 -10.0 -19.9 13 9 A K E >> -A 17 0A 102 4,-1.0 4,-2.6 -2,-0.2 3,-0.5 -0.933 32.4-105.4-139.9 165.0 -1.5 -9.6 -16.4 14 10 A S T 34 S+ 0 0 11 -2,-0.3 312,-0.2 1,-0.2 313,-0.1 0.835 117.8 54.7 -59.8 -38.4 -0.2 -6.8 -14.1 15 11 A G T 34 S+ 0 0 24 1,-0.2 -1,-0.2 2,-0.1 208,-0.2 0.799 123.8 20.2 -68.2 -34.4 3.3 -7.9 -14.8 16 12 A Q T <4 S- 0 0 82 -3,-0.5 -2,-0.2 1,-0.2 -1,-0.2 0.511 115.2-100.0-118.0 -3.3 3.3 -7.8 -18.6 17 13 A G E < -A 13 0A 9 -4,-2.6 -4,-1.0 17,-0.0 2,-0.4 -0.010 27.0 -91.9 103.0 153.9 0.4 -5.5 -19.3 18 14 A Y E -A 12 0A 2 202,-0.4 17,-2.8 17,-0.4 2,-0.3 -0.832 44.4-164.6-100.0 141.3 -3.3 -5.7 -20.3 19 15 A Y E -AC 11 34A 11 -8,-3.0 -8,-1.9 -2,-0.4 2,-0.3 -0.907 15.8-154.7-134.1 154.8 -4.1 -5.5 -24.0 20 16 A V E -AC 10 33A 0 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.921 30.6-110.9-120.4 145.0 -7.0 -5.0 -26.4 21 17 A E E + C 0 32A 68 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.592 44.7 170.9 -76.5 134.5 -7.3 -6.2 -30.0 22 18 A M E - C 0 31A 0 9,-2.9 9,-2.9 -2,-0.3 2,-0.4 -0.928 25.6-136.9-135.3 164.5 -7.1 -3.4 -32.6 23 19 A T E -DC 90 30A 15 67,-2.5 67,-2.0 -2,-0.3 2,-0.4 -0.985 15.4-168.5-124.2 142.4 -6.9 -3.1 -36.4 24 20 A V E > +DC 89 29A 1 5,-2.2 5,-2.5 -2,-0.4 65,-0.2 -0.974 47.7 2.7-126.3 140.5 -4.6 -0.7 -38.3 25 21 A G T 5S- 0 0 6 63,-2.0 36,-0.1 -2,-0.4 4,-0.1 -0.016 88.2 -51.4 81.8 177.1 -4.7 0.1 -42.0 26 22 A S T 5S+ 0 0 48 2,-0.1 36,-1.8 1,-0.1 37,-0.5 -0.974 130.0 34.0-136.5 114.6 -6.8 -0.9 -45.0 27 23 A P T 5S- 0 0 93 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.627 120.9-105.6 -66.9 156.2 -7.2 -3.8 -45.4 28 24 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.371 28.2-155.4 -67.0 135.1 -7.2 -4.2 -41.6 29 25 A Q E < -C 24 0A 29 -5,-2.5 -5,-2.2 -2,-0.2 2,-0.3 -0.934 17.8-133.9-108.6 120.7 -4.2 -5.6 -39.9 30 26 A T E +C 23 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.601 32.4 165.8 -79.0 131.6 -5.0 -7.2 -36.5 31 27 A L E -C 22 0A 3 -9,-2.9 -9,-2.9 -2,-0.3 2,-0.5 -0.986 36.8-124.4-142.3 153.0 -2.7 -6.4 -33.5 32 28 A N E -C 21 0A 15 -2,-0.3 88,-2.9 -11,-0.2 89,-0.7 -0.840 34.5-162.4 -95.0 128.2 -2.8 -6.8 -29.7 33 29 A I E -Ce 20 121A 1 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.2 -0.965 18.4-121.5-125.1 126.3 -2.2 -3.4 -28.1 34 30 A L E -Ce 19 122A 11 87,-3.0 89,-3.5 -2,-0.5 2,-0.8 -0.382 24.1-131.2 -61.8 128.6 -1.2 -2.5 -24.5 35 31 A V E - e 0 123A 1 -17,-2.8 2,-0.5 87,-0.2 -17,-0.4 -0.777 34.7-179.8 -84.8 107.7 -3.8 -0.3 -22.8 36 32 A D E > + e 0 124A 15 87,-2.4 89,-2.7 -2,-0.8 3,-1.0 -0.871 27.4 174.2-123.4 101.3 -1.6 2.5 -21.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 153,-0.5 1,-0.2 181,-0.2 0.494 80.7 68.1 -78.1 -2.9 -3.0 5.3 -19.2 38 34 A G T 3 S+ 0 0 13 151,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.274 101.8 38.7 -99.7 7.8 0.6 6.5 -18.5 39 35 A S < - 0 0 32 -3,-1.0 87,-2.7 84,-0.2 92,-0.1 -0.921 62.5-144.4-148.9 171.6 1.6 7.6 -22.0 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.269 62.7 94.1-130.4 8.9 -0.0 9.4 -25.0 41 37 A N - 0 0 11 89,-0.1 83,-1.4 98,-0.1 2,-0.8 -0.878 62.5-139.9-103.7 144.4 1.3 7.9 -28.3 42 38 A F E +F 123 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.899 40.9 171.3 -93.1 106.1 -0.3 5.1 -30.3 43 39 A A E -Fg 122 104A 2 79,-2.1 79,-3.3 -2,-0.8 2,-0.4 -0.993 10.8-175.9-127.7 127.7 2.9 3.3 -31.2 44 40 A V E -Fg 121 105A 0 60,-2.6 62,-3.3 -2,-0.4 77,-0.3 -0.985 35.8-101.8-130.0 143.1 3.1 -0.1 -32.9 45 41 A G E + g 0 106A 0 75,-3.3 11,-2.7 -2,-0.4 62,-0.2 -0.375 40.1 173.7 -56.7 126.8 5.9 -2.6 -33.9 46 42 A A + 0 0 13 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.072 58.9 46.5-129.6 22.7 6.4 -2.0 -37.6 47 43 A A S S- 0 0 28 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.966 98.9 -76.8-158.9 149.7 9.5 -4.2 -38.3 48 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.151 49.2 171.8 -54.9 147.3 10.4 -7.8 -37.2 49 45 A H > - 0 0 57 3,-0.3 3,-1.9 1,-0.1 59,-0.0 -0.961 43.1-117.7-153.3 141.2 11.6 -8.4 -33.6 50 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.846 117.6 46.4 -51.7 -34.9 12.3 -11.7 -31.7 51 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.1 65,-0.3 0.529 95.7 94.4 -86.1 -4.7 9.5 -10.9 -29.2 52 48 A L < - 0 0 21 -3,-1.9 -3,-0.3 1,-0.1 3,-0.1 -0.774 48.5-172.9 -95.9 126.4 7.0 -9.8 -32.0 53 49 A H S S- 0 0 133 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.780 80.0 -7.5 -78.4 -32.8 4.5 -12.4 -33.3 54 50 A R - 0 0 90 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.901 68.2-159.8-154.6 170.3 3.3 -9.9 -36.0 55 51 A Y - 0 0 71 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.982 33.7 -81.9-158.9 161.5 3.8 -6.2 -36.9 56 52 A Y - 0 0 0 -11,-2.7 2,-0.7 -2,-0.3 -31,-0.1 -0.540 34.1-161.8 -72.4 121.3 2.3 -3.3 -38.8 57 53 A Q > - 0 0 64 -2,-0.3 3,-1.5 1,-0.2 4,-0.3 -0.873 6.8-175.2-108.8 94.6 3.2 -3.4 -42.6 58 54 A R G > S+ 0 0 45 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.827 79.0 66.9 -59.6 -34.5 2.6 0.1 -43.9 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.694 98.6 54.1 -60.8 -22.1 3.3 -1.0 -47.5 60 56 A L G < S+ 0 0 98 -3,-1.5 2,-0.6 1,-0.1 -1,-0.3 0.494 94.0 83.4 -88.6 -8.2 0.1 -3.1 -47.4 61 57 A S X - 0 0 10 -3,-2.0 3,-0.5 -4,-0.3 -36,-0.1 -0.890 51.5-173.8-106.0 117.4 -2.1 -0.2 -46.3 62 58 A S T 3 S+ 0 0 107 -36,-1.8 -1,-0.1 -2,-0.6 -4,-0.0 0.700 89.0 59.1 -74.1 -22.5 -3.5 2.2 -49.0 63 59 A T T 3 S+ 0 0 28 -37,-0.5 -1,-0.2 -36,-0.1 23,-0.1 0.623 79.7 114.4 -84.8 -11.9 -4.9 4.4 -46.3 64 60 A Y < - 0 0 42 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.321 47.1-167.4 -59.9 132.0 -1.5 5.0 -44.7 65 61 A R E -H 86 0A 150 21,-2.5 21,-2.2 -2,-0.1 2,-0.3 -0.983 15.7-136.8-124.3 123.0 -0.2 8.6 -44.9 66 62 A D E -H 85 0A 67 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.579 8.7-163.3 -78.1 129.8 3.4 9.3 -44.1 67 63 A L E - 0 0 57 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.386 32.6-129.9 -91.5 -1.1 3.9 12.5 -42.0 68 64 A R E + 0 0 218 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.919 67.2 120.4 51.9 51.1 7.6 12.7 -42.9 69 65 A K E - 0 0 97 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.954 54.2-140.5-152.1 127.2 8.6 13.0 -39.2 70 66 A G E -H 83 0A 47 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.391 9.2-157.4 -80.1 159.8 10.8 10.9 -36.9 71 67 A V E -H 82 0A 5 11,-1.9 11,-2.3 -2,-0.1 2,-0.5 -0.960 7.0-173.1-144.7 117.3 10.0 10.1 -33.3 72 68 A Y E -H 81 0A 127 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.973 1.7-175.8-118.9 113.1 12.8 9.1 -30.8 73 69 A V E +H 80 0A 10 7,-3.0 7,-1.3 -2,-0.5 2,-0.4 -0.700 7.6 170.4-115.1 80.0 11.8 8.0 -27.3 74 70 A P E +H 79 0A 55 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.716 14.4 170.5 -83.1 136.5 14.7 7.3 -24.9 75 71 A Y E > -H 78 0A 78 3,-3.0 3,-0.6 -2,-0.4 -2,-0.0 -0.906 49.6 -91.1-139.4 165.2 13.4 6.8 -21.3 76 72 A T T 3 S+ 0 0 140 -2,-0.3 3,-0.0 1,-0.2 -1,-0.0 0.855 124.4 39.6 -45.3 -43.7 15.0 5.6 -18.0 77 73 A Q T 3 S- 0 0 117 1,-0.1 2,-0.2 -3,-0.0 -1,-0.2 0.705 128.8 -58.2 -81.0 -28.5 14.0 1.8 -18.6 78 74 A G E < -H 75 0A 5 -3,-0.6 -3,-3.0 -5,-0.1 2,-0.3 -0.882 56.8 -93.8 178.9-146.4 14.8 1.6 -22.4 79 75 A K E -HI 74 110A 77 31,-2.5 31,-3.3 -2,-0.2 2,-0.3 -0.995 13.4-166.3-161.6 157.8 13.8 3.2 -25.8 80 76 A W E -HI 73 109A 17 -7,-1.3 -7,-3.0 -2,-0.3 2,-0.3 -0.973 14.3-179.8-145.0 145.8 11.7 3.1 -29.0 81 77 A E E +HI 72 108A 75 27,-2.4 26,-1.8 -2,-0.3 27,-1.7 -0.970 19.7 116.1-144.9 152.0 12.2 5.0 -32.2 82 78 A G E -HI 71 106A 10 -11,-2.3 -11,-1.9 -2,-0.3 2,-0.3 -0.905 50.9 -69.9 179.0-150.5 10.3 5.2 -35.5 83 79 A E E -HI 70 105A 77 22,-1.8 22,-2.9 -2,-0.3 -13,-0.2 -0.981 35.0-116.5-141.1 150.6 8.3 7.4 -37.8 84 80 A L E + I 0 104A 3 -15,-3.0 -17,-2.1 -2,-0.3 -15,-0.5 -0.582 40.0 137.7 -90.3 148.1 5.0 9.1 -37.8 85 81 A G E -HI 66 103A 0 18,-1.5 18,-3.0 -19,-0.3 2,-0.3 -0.922 39.9-115.6-164.6 179.5 2.0 8.6 -40.1 86 82 A T E +HI 65 102A 20 -21,-2.2 -21,-2.5 -2,-0.3 2,-0.3 -0.944 34.6 157.7-128.9 152.3 -1.8 8.4 -40.0 87 83 A D E - 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