==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-MAR-08 2ZJL . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RANDAL,M.B.LAM,W.LU,M.J.ROMANOWSKI . 344 6 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 14976.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 29.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 . 44 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.7 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 . 2 5 2 1 2 5 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 1 445 A G 0 0 64 0, 0.0 170,-2.0 0, 0.0 171,-0.4 0.000 360.0 360.0 360.0 -64.9 82.2 22.8 47.8 2 446 A S - 0 0 95 168,-0.2 2,-0.2 169,-0.1 3,-0.1 -0.999 360.0-178.6-134.9 134.7 84.2 26.0 47.7 3 447 A F >> + 0 0 47 -2,-0.4 3,-1.3 1,-0.1 4,-0.9 -0.579 12.3 166.2-131.5 68.2 86.3 27.5 44.9 4 448 A V G >4 S+ 0 0 105 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.809 74.1 59.3 -57.0 -36.3 87.7 30.8 46.3 5 1 A E G 34 S+ 0 0 130 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.816 109.6 43.4 -60.4 -33.6 90.3 31.1 43.5 6 2 A M G X4 S+ 0 0 11 -3,-1.3 3,-1.3 2,-0.1 158,-0.7 0.539 86.1 109.6 -95.8 -10.7 87.5 31.2 40.9 7 3 A V T << S+ 0 0 53 -4,-0.9 156,-0.1 -3,-0.5 -3,-0.0 -0.517 89.7 9.4 -69.7 131.7 85.1 33.5 42.6 8 4 A D T 3 S+ 0 0 86 -2,-0.2 -1,-0.2 147,-0.1 155,-0.2 0.722 85.0 134.7 71.2 26.4 84.8 36.9 40.9 9 5 A N < + 0 0 17 -3,-1.3 12,-0.6 82,-0.1 2,-0.4 0.439 50.4 81.0 -84.2 -0.1 86.9 35.8 37.9 10 6 A L E +AB 20 162A 0 152,-2.2 152,-1.5 10,-0.1 2,-0.3 -0.859 50.5 169.6-110.7 144.0 84.5 37.4 35.4 11 7 A R E +AB 19 161A 104 8,-2.1 8,-3.5 -2,-0.4 2,-0.3 -0.860 10.1 135.6-136.4 173.9 84.2 41.0 34.2 12 8 A G E -A 18 0A 13 148,-1.1 2,-0.4 -2,-0.3 6,-0.2 -0.966 45.9 -88.2 168.4 179.3 82.4 42.8 31.4 13 9 A K > - 0 0 100 4,-0.7 3,-2.6 -2,-0.3 4,-0.4 -0.932 55.0 -90.2-115.8 144.3 80.3 45.7 30.2 14 10 A S T 3 S+ 0 0 54 -2,-0.4 208,-0.0 1,-0.3 144,-0.0 -0.320 115.4 12.0 -57.0 118.7 76.5 45.8 30.4 15 11 A G T 3 S+ 0 0 36 -2,-0.1 -1,-0.3 207,-0.1 207,-0.2 0.392 112.7 83.0 94.2 -0.2 75.2 44.4 27.1 16 12 A Q S < S- 0 0 57 -3,-2.6 -2,-0.2 1,-0.3 96,-0.1 0.325 92.3-118.2-117.4 3.5 78.6 43.1 26.0 17 13 A G - 0 0 17 -4,-0.4 -4,-0.7 17,-0.1 2,-0.4 -0.119 35.2 -66.7 82.4 177.3 78.8 39.7 27.8 18 14 A Y E -A 12 0A 8 17,-0.5 17,-3.3 201,-0.3 2,-0.3 -0.836 43.3-159.5-109.2 142.4 81.2 38.4 30.4 19 15 A Y E -AC 11 34A 33 -8,-3.5 -8,-2.1 -2,-0.4 2,-0.3 -0.923 3.8-157.5-124.6 150.7 84.9 37.7 29.9 20 16 A V E -AC 10 33A 1 13,-3.0 13,-3.3 -2,-0.3 2,-0.3 -0.898 28.1-108.8-120.0 148.9 87.5 35.6 31.7 21 17 A E E + C 0 32A 60 -12,-0.6 70,-0.4 -2,-0.3 2,-0.3 -0.636 44.9 169.5 -75.7 132.2 91.2 35.9 31.8 22 18 A M E - C 0 31A 1 9,-2.8 9,-2.8 -2,-0.3 2,-0.4 -0.922 24.4-139.4-135.4 161.4 93.0 33.1 29.9 23 19 A T E -DC 88 30A 15 65,-2.7 65,-2.1 -2,-0.3 2,-0.3 -0.976 14.8-169.0-122.7 143.8 96.5 32.4 28.7 24 20 A V E > +DC 87 29A 2 5,-2.1 5,-2.6 -2,-0.4 63,-0.2 -0.962 45.8 3.5-127.3 147.1 97.6 30.9 25.3 25 21 A G T 5S- 0 0 4 61,-1.4 4,-0.1 -2,-0.3 36,-0.1 0.032 89.9 -46.2 78.5 176.4 101.0 29.6 24.1 26 22 A S T 5S+ 0 0 27 2,-0.1 36,-2.4 1,-0.1 37,-0.3 -0.978 130.5 32.6-132.3 119.0 104.4 29.1 25.7 27 23 A P T 5S- 0 0 94 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.583 121.1-101.0 -63.4 155.7 105.5 31.4 27.3 28 24 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.225 31.0-154.8 -57.2 130.9 101.8 32.3 28.4 29 25 A Q E < -C 24 0A 26 -5,-2.6 -5,-2.1 -4,-0.1 2,-0.3 -0.954 16.7-137.2-106.4 117.5 100.1 35.1 26.5 30 26 A T E +C 23 0A 54 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.582 31.0 165.8 -79.8 128.5 97.3 36.7 28.6 31 27 A L E -C 22 0A 3 -9,-2.8 -9,-2.8 -2,-0.3 2,-0.5 -0.977 36.9-121.6-137.4 150.4 94.0 37.6 26.9 32 28 A N E -C 21 0A 14 -2,-0.3 86,-3.2 -11,-0.2 87,-1.0 -0.859 35.7-164.0 -92.1 127.1 90.5 38.5 28.0 33 29 A I E -Ce 20 119A 0 -13,-3.3 -13,-3.0 -2,-0.5 87,-0.3 -0.950 18.5-122.1-128.0 120.3 88.0 36.0 26.6 34 30 A L E -Ce 19 120A 20 85,-3.1 87,-3.2 -2,-0.5 2,-0.7 -0.268 23.1-134.7 -54.2 134.5 84.2 36.1 26.3 35 31 A V E + e 0 121A 4 -17,-3.3 2,-0.5 85,-0.2 -17,-0.5 -0.866 32.0 175.3 -98.8 111.2 82.4 33.3 28.0 36 32 A D E > + e 0 122A 18 85,-2.5 87,-2.7 -2,-0.7 3,-0.9 -0.914 26.7 178.3-129.4 106.5 79.7 32.0 25.6 37 33 A T T 3 S+ 0 0 0 -2,-0.5 152,-0.5 1,-0.2 88,-0.1 0.455 83.3 67.5 -81.8 0.8 77.4 29.0 26.3 38 34 A G T 3 S+ 0 0 12 150,-0.1 2,-0.3 86,-0.1 -1,-0.2 0.424 102.9 40.1 -98.8 -1.7 75.7 29.7 22.9 39 35 A S < - 0 0 15 -3,-0.9 85,-2.8 82,-0.2 84,-0.3 -0.861 62.2-147.4-140.3 174.1 78.7 28.8 20.7 40 36 A S + 0 0 2 88,-0.4 2,-0.4 -2,-0.3 98,-0.2 0.253 58.8 101.7-135.1 10.8 81.5 26.2 20.6 41 37 A N - 0 0 9 87,-0.1 81,-1.3 96,-0.1 2,-0.7 -0.830 55.9-146.0-102.1 138.5 84.6 27.7 19.1 42 38 A F E +F 121 0A 7 -2,-0.4 60,-2.6 79,-0.2 2,-0.4 -0.919 37.3 164.2 -95.2 111.7 87.7 29.0 21.0 43 39 A A E -Fg 120 102A 0 77,-2.3 77,-2.9 -2,-0.7 2,-0.3 -0.993 15.3-176.4-137.0 136.4 88.8 32.0 18.9 44 40 A V E -Fg 119 103A 0 58,-2.4 60,-3.3 -2,-0.4 75,-0.2 -0.959 37.3 -95.9-133.2 149.0 91.2 34.9 19.6 45 41 A G E + g 0 104A 0 73,-3.0 11,-3.4 -2,-0.3 60,-0.1 -0.448 39.8 173.6 -57.6 130.1 92.4 38.0 17.8 46 42 A A + 0 0 13 58,-2.3 12,-0.2 9,-0.3 59,-0.1 0.376 57.2 56.4-123.8 -3.3 95.7 37.1 16.1 47 43 A A S S- 0 0 36 57,-0.5 2,-2.8 7,-0.1 5,-0.1 -0.926 97.5 -91.7-132.9 153.5 96.4 40.3 14.2 48 44 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 57,-0.0 -0.317 49.6 177.9 -70.8 65.7 96.8 44.0 15.3 49 45 A H > - 0 0 56 -2,-2.8 3,-1.8 1,-0.1 57,-0.0 -0.495 37.2-122.1 -61.9 134.0 93.1 45.1 14.8 50 46 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.769 109.0 54.5 -53.6 -33.1 92.8 48.8 15.9 51 47 A F T 3 S+ 0 0 76 62,-0.1 63,-0.4 60,-0.0 2,-0.3 0.645 90.0 100.2 -75.3 -16.9 90.2 48.0 18.6 52 48 A L < - 0 0 24 -3,-1.8 3,-0.1 1,-0.1 66,-0.1 -0.533 55.2-161.8 -84.6 135.2 92.3 45.4 20.3 53 49 A H S S- 0 0 123 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.798 82.0 -13.8 -71.6 -34.3 94.3 45.9 23.5 54 50 A R - 0 0 84 -7,-0.1 2,-0.3 63,-0.1 -1,-0.2 -0.931 65.1-156.4-160.5 174.3 96.4 42.8 22.7 55 51 A Y - 0 0 75 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.987 34.1 -83.1-162.4 158.0 96.4 39.7 20.4 56 52 A Y - 0 0 2 -11,-3.4 2,-0.8 -2,-0.3 3,-0.1 -0.551 34.8-162.4 -71.5 119.2 97.7 36.1 20.0 57 53 A Q > - 0 0 63 -2,-0.4 3,-2.0 1,-0.2 4,-0.4 -0.814 7.3-175.9-108.2 89.0 101.3 36.2 18.6 58 54 A R G > S+ 0 0 46 -2,-0.8 3,-1.6 1,-0.3 6,-0.3 0.800 78.8 65.4 -53.8 -36.0 101.8 32.6 17.3 59 55 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.683 99.3 53.9 -63.1 -19.2 105.4 33.4 16.4 60 56 A L G < S+ 0 0 97 -3,-2.0 2,-0.6 -33,-0.0 -1,-0.3 0.539 92.6 88.5 -91.0 -9.2 106.2 33.9 20.1 61 57 A S X - 0 0 13 -3,-1.6 3,-0.5 -4,-0.4 -36,-0.1 -0.828 52.7-170.2-101.4 120.0 104.8 30.5 21.1 62 58 A S T 3 S+ 0 0 105 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.727 89.4 52.7 -73.5 -24.2 107.1 27.4 21.1 63 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 23,-0.1 -38,-0.1 0.460 80.2 119.9 -95.9 -2.8 104.1 25.0 21.6 64 60 A Y < - 0 0 53 -3,-0.5 2,-0.4 -6,-0.3 21,-0.2 -0.344 41.5-169.4 -62.9 140.7 101.9 26.3 18.7 65 61 A R E -H 84 0A 149 19,-2.5 19,-2.6 -2,-0.0 2,-0.3 -0.992 16.3-132.8-135.9 128.5 101.0 23.8 16.0 66 62 A D E -H 83 0A 86 -2,-0.4 17,-0.2 17,-0.2 16,-0.0 -0.587 11.6-167.9 -81.4 137.4 99.4 24.6 12.7 67 63 A L E - 0 0 78 15,-2.0 16,-0.2 -2,-0.3 -1,-0.1 0.398 34.9-134.1 -99.9 -2.5 96.4 22.6 11.5 68 64 A R E + 0 0 222 14,-0.5 2,-0.3 1,-0.2 15,-0.1 0.865 65.4 112.1 53.6 46.5 96.7 24.2 8.0 69 65 A K E -H 82 0A 141 13,-0.5 13,-2.8 2,-0.0 2,-0.3 -0.988 56.0-136.2-148.7 149.8 93.0 24.9 7.8 70 66 A G E -H 81 0A 51 -2,-0.3 2,-0.4 11,-0.2 11,-0.2 -0.797 9.6-158.5-112.5 153.3 90.7 28.0 7.7 71 67 A V E -H 80 0A 3 9,-2.4 9,-2.7 -2,-0.3 2,-0.5 -0.997 3.3-163.7-134.4 131.8 87.4 28.7 9.4 72 68 A Y E -H 79 0A 121 -2,-0.4 7,-0.2 7,-0.2 -2,-0.0 -0.967 11.3-174.7-116.0 117.2 84.7 31.3 8.5 73 69 A V E -H 78 0A 1 5,-3.1 5,-2.4 -2,-0.5 2,-0.3 -0.908 0.4-174.7-120.8 103.5 82.2 32.1 11.2 74 70 A P 0 0 68 0, 0.0 -2,-0.0 0, 0.0 5,-0.0 -0.715 360.0 360.0 -91.8 146.8 79.2 34.4 10.5 75 71 A Y 0 0 152 -2,-0.3 -2,-0.0 0, 0.0 35,-0.0 -0.908 360.0 360.0-114.0 360.0 76.7 35.6 13.1 76 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 77 75 A K 0 0 57 0, 0.0 31,-3.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 163.8 81.5 37.7 11.1 78 76 A W E -HI 73 107A 0 -5,-2.4 -5,-3.1 29,-0.3 2,-0.3 -0.983 360.0-158.3-138.5 155.9 85.1 36.6 11.8 79 77 A E E +HI 72 106A 71 27,-3.4 26,-2.0 -2,-0.3 27,-1.7 -0.975 19.6 174.4-131.9 143.6 87.5 34.4 9.8 80 78 A G E -HI 71 104A 3 -9,-2.7 -9,-2.4 -2,-0.3 2,-0.5 -0.935 34.7-116.3-148.8 166.3 90.5 32.5 11.2 81 79 A E E -HI 70 103A 85 22,-2.2 22,-3.3 -2,-0.3 2,-0.2 -0.936 39.5-131.4-105.7 128.0 93.4 30.1 10.8 82 80 A L E +HI 69 102A 3 -13,-2.8 -15,-2.0 -2,-0.5 -13,-0.5 -0.567 41.5 133.5 -86.9 141.6 93.1 26.9 12.9 83 81 A G E -HI 66 101A 3 18,-1.6 18,-2.7 -2,-0.2 2,-0.3 -0.905 42.9-109.6-160.2-175.3 95.8 25.5 15.2 84 82 A T E +HI 65 100A 18 -19,-2.6 -19,-2.5 -2,-0.3 2,-0.3 -0.967 35.2 153.6-129.2 151.8 96.5 24.1 18.6 85 83 A D E - 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