==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 12-MAR-07 2P4J . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR L.HONG,A.K.GHOSH,J.TANG . 1556 4 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 63585.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1050 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 430 27.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 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 . 12 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 . 5 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 . 190 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 160 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 126 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.0 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 13 2 2 1 3 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 11 19 10 9 11 14 1 3 0 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 45PA G 0 0 65 0, 0.0 184,-0.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 92.9 4.7 2.5 59.8 2 46PA S + 0 0 88 182,-0.2 3,-0.1 183,-0.1 182,-0.1 -0.779 360.0 148.7-131.6 89.7 6.7 -0.7 60.1 3 47PA F >> + 0 0 55 -2,-0.4 3,-1.9 1,-0.1 4,-1.2 -0.385 14.7 156.1-111.3 48.4 5.2 -3.7 58.1 4 48PA V T 34 + 0 0 98 1,-0.3 -1,-0.1 2,-0.2 180,-0.0 0.612 66.5 67.3 -51.9 -14.1 8.7 -5.2 57.6 5 1 A E T 34 S+ 0 0 130 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.876 105.6 38.5 -75.1 -39.5 6.9 -8.5 57.1 6 2 A M T X4 S+ 0 0 2 -3,-1.9 3,-1.8 174,-0.1 172,-0.7 0.613 90.6 113.1 -84.7 -16.9 5.3 -7.4 53.9 7 3 A V T 3< S+ 0 0 30 -4,-1.2 170,-0.1 1,-0.3 -5,-0.0 -0.346 85.7 13.2 -58.1 137.7 8.3 -5.5 52.7 8 4 A D T 3 S+ 0 0 85 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.629 84.7 132.4 68.5 18.4 9.8 -7.2 49.6 9 5 A N < + 0 0 14 -3,-1.8 12,-0.5 84,-0.1 168,-0.2 0.464 47.6 89.6 -79.6 -0.3 6.8 -9.4 49.0 10 6 A L E -AB 20 176A 0 166,-2.5 165,-2.6 10,-0.1 166,-0.8 -0.596 55.5-166.4 -97.1 160.2 6.6 -8.5 45.3 11 7 A R E +AB 19 174A 74 8,-1.8 8,-2.3 164,-0.3 163,-0.1 -0.973 52.8 69.8-143.6 159.2 8.2 -10.3 42.3 12 8 A G > + 0 0 2 158,-0.9 3,-2.2 161,-0.5 5,-0.3 0.710 46.9 175.2 103.5 34.4 8.9 -9.8 38.6 13 9 A K T 3 S+ 0 0 56 160,-0.5 148,-0.2 157,-0.5 157,-0.1 0.832 86.5 10.7 -36.1 -52.4 11.6 -7.1 39.0 14 10 A S T 3 S+ 0 0 32 146,-0.1 -1,-0.3 152,-0.1 151,-0.3 -0.515 117.7 91.0-129.4 61.9 12.3 -7.2 35.3 15 11 A G S < S- 0 0 17 -3,-2.2 2,-0.7 155,-0.1 3,-0.1 -0.319 91.3 -62.2-128.4-148.1 9.4 -9.3 34.1 16 12 A Q S S- 0 0 86 1,-0.3 98,-0.2 101,-0.1 103,-0.1 -0.637 103.2 -25.9-108.2 69.0 5.9 -9.1 32.8 17 13 A G S S- 0 0 24 -2,-0.7 2,-0.6 -5,-0.3 -1,-0.3 0.022 72.9 -87.9 105.3 147.7 4.1 -7.6 35.7 18 14 A Y - 0 0 10 17,-0.3 17,-2.9 215,-0.3 2,-0.3 -0.813 47.1-174.5 -95.1 123.0 4.5 -7.4 39.5 19 15 A Y E -AC 11 34A 2 -8,-2.3 -8,-1.8 -2,-0.6 2,-0.3 -0.798 16.4-154.7-120.8 161.0 2.9 -10.2 41.4 20 16 A V E -AC 10 33A 2 13,-2.5 13,-3.3 -2,-0.3 2,-0.3 -0.901 30.9-106.6-125.3 154.5 2.4 -11.2 45.0 21 17 A E E + C 0 32A 58 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.675 44.1 168.0 -86.2 137.9 1.9 -14.7 46.4 22 18 A M E - C 0 31A 0 9,-2.7 9,-3.1 -2,-0.3 2,-0.4 -0.908 23.1-144.7-139.0 166.0 -1.6 -15.7 47.4 23 19 A T E -DC 90 30A 18 67,-2.4 67,-2.4 -2,-0.3 2,-0.4 -0.994 13.4-168.5-134.4 142.1 -3.4 -18.9 48.4 24 20 A V E > +DC 89 29A 0 5,-2.0 5,-2.2 -2,-0.4 65,-0.2 -0.978 44.7 7.4-132.4 144.7 -7.0 -19.7 47.6 25 21 A G T 5S- 0 0 4 63,-2.4 36,-0.1 -2,-0.4 4,-0.1 -0.035 88.9 -43.9 83.1 175.4 -9.2 -22.5 48.9 26 22 A S T 5S+ 0 0 33 1,-0.2 36,-3.2 2,-0.1 37,-0.2 -0.984 129.8 30.9-132.7 117.3 -9.0 -25.2 51.5 27 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.563 118.8-101.2 -71.9 155.7 -6.5 -26.7 51.6 28 24 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.191 33.5-160.7 -49.3 116.2 -4.5 -23.6 50.4 29 25 A Q E < -C 24 0A 28 -5,-2.2 -5,-2.0 -4,-0.1 2,-0.3 -0.880 20.4-131.1 -98.3 124.4 -3.5 -23.7 46.7 30 26 A T E +C 23 0A 47 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.600 33.0 166.7 -83.8 137.8 -0.7 -21.3 46.1 31 27 A L E -C 22 0A 2 -9,-3.1 -9,-2.7 -2,-0.3 2,-0.5 -0.994 33.5-129.6-149.7 139.6 -0.8 -18.9 43.2 32 28 A N E -C 21 0A 1 -2,-0.3 88,-2.6 -11,-0.2 89,-1.4 -0.791 31.0-159.5 -88.6 125.8 1.1 -15.8 42.1 33 29 A I E -Ce 20 121A 0 -13,-3.3 -13,-2.5 -2,-0.5 2,-0.3 -0.925 16.3-122.7-116.6 133.5 -1.2 -12.9 41.4 34 30 A L E -Ce 19 122A 12 87,-3.3 89,-3.3 -2,-0.4 2,-0.5 -0.551 25.1-129.6 -73.4 126.0 -0.5 -9.8 39.3 35 31 A V E + e 0 123A 0 -17,-2.9 2,-0.4 -2,-0.3 -17,-0.3 -0.668 36.2 173.7 -76.7 123.1 -1.1 -6.6 41.3 36 32 A D E > + e 0 124A 9 87,-2.0 89,-2.3 -2,-0.5 3,-0.9 -0.833 23.9 176.6-139.0 101.1 -3.3 -4.5 39.1 37 33 A T T 3 S+ 0 0 0 -2,-0.4 166,-0.4 1,-0.2 194,-0.2 0.410 75.4 76.7 -84.4 8.0 -4.8 -1.2 40.3 38 34 A G T 3 S+ 0 0 11 164,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.480 99.9 30.0 -93.8 -4.7 -6.4 -0.7 36.9 39 35 A S < - 0 0 12 -3,-0.9 87,-3.9 84,-0.1 92,-0.1 -0.794 64.4-137.7-139.4-175.7 -9.3 -3.1 37.3 40 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.2 100,-0.2 0.187 63.3 105.6-136.1 17.2 -11.4 -4.5 40.1 41 37 A N - 0 0 2 98,-0.1 83,-1.6 89,-0.1 2,-0.7 -0.860 55.8-147.0-105.6 134.5 -11.8 -8.2 39.4 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.891 35.3 166.7 -95.4 115.9 -10.0 -10.9 41.3 43 39 A A E -Fg 122 104A 0 79,-2.4 79,-3.2 -2,-0.7 2,-0.3 -0.988 18.1-177.5-137.4 146.3 -9.3 -13.7 38.8 44 40 A V E -Fg 121 105A 0 60,-2.5 62,-3.3 -2,-0.3 77,-0.2 -0.965 37.8 -98.8-138.4 152.3 -7.2 -16.9 38.6 45 41 A G E + g 0 106A 0 75,-2.1 11,-2.9 -2,-0.3 62,-0.1 -0.456 36.8 177.9 -65.8 146.7 -6.5 -19.5 35.9 46 42 A A + 0 0 8 60,-1.8 12,-0.2 9,-0.2 -1,-0.1 0.303 60.0 45.9-134.1 4.4 -8.7 -22.5 36.6 47 43 A A S S- 0 0 38 59,-0.4 -1,-0.2 7,-0.1 9,-0.1 -0.981 97.4 -82.6-145.2 150.8 -7.9 -24.9 33.8 48 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.185 51.5 173.2 -55.8 150.5 -4.6 -25.9 32.2 49 45 A H > - 0 0 61 3,-0.4 3,-1.4 1,-0.1 -4,-0.0 -0.964 43.2-107.7-155.6 154.2 -3.1 -23.5 29.7 50 46 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.866 117.5 41.7 -54.9 -44.4 0.2 -23.2 27.7 51 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 62,-0.1 67,-0.2 -0.044 97.1 97.8 -96.8 29.7 1.6 -20.3 29.7 52 48 A L < - 0 0 21 -3,-1.4 -3,-0.4 1,-0.1 3,-0.1 -0.972 45.8-175.7-125.0 121.7 0.4 -21.6 33.1 53 49 A H S S- 0 0 103 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.720 79.9 -6.0 -82.1 -23.7 2.7 -23.4 35.4 54 50 A R - 0 0 89 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.978 67.5-167.5-162.4 166.0 -0.2 -24.0 37.8 55 51 A Y - 0 0 68 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.967 33.5 -74.5-157.7 172.9 -3.8 -23.1 38.4 56 52 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.615 34.0-166.3 -78.6 119.0 -6.9 -23.1 40.6 57 53 A Q > - 0 0 68 -2,-0.5 3,-1.3 1,-0.2 4,-0.1 -0.867 3.8-174.1-108.8 98.0 -8.6 -26.4 41.0 58 54 A R G > S+ 0 0 38 -2,-0.8 3,-2.5 1,-0.3 6,-0.2 0.873 78.3 66.0 -58.3 -43.3 -12.1 -25.8 42.5 59 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.704 100.4 54.9 -54.7 -20.6 -13.0 -29.5 43.0 60 56 A L G < S+ 0 0 99 -3,-1.3 2,-0.6 -33,-0.0 -1,-0.3 0.428 88.1 89.7 -95.9 2.5 -10.2 -29.6 45.6 61 57 A S X - 0 0 12 -3,-2.5 3,-1.0 -4,-0.1 -36,-0.1 -0.884 55.5-164.0-103.9 122.9 -11.3 -26.7 47.8 62 58 A S T 3 S+ 0 0 104 -36,-3.2 -1,-0.1 -2,-0.6 -4,-0.0 0.719 92.2 52.0 -72.6 -20.8 -13.7 -27.6 50.7 63 59 A T T 3 S+ 0 0 28 -37,-0.2 -1,-0.2 25,-0.1 -38,-0.1 0.293 81.2 126.4 -98.6 6.9 -14.6 -23.9 51.0 64 60 A Y < - 0 0 52 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.369 39.1-165.6 -70.9 145.5 -15.5 -23.3 47.4 65 61 A R E -H 86 0A 145 21,-2.1 21,-2.1 -2,-0.1 2,-0.7 -0.958 10.8-147.6-133.7 113.6 -18.9 -21.8 46.4 66 62 A D E -H 85 0A 72 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.725 7.4-168.8 -85.9 114.3 -20.2 -21.8 42.8 67 63 A L E - 0 0 79 17,-1.3 18,-0.2 -2,-0.7 -1,-0.1 0.491 32.1-133.0 -77.9 -3.6 -22.3 -18.8 42.1 68 64 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.967 66.4 114.4 47.7 65.5 -23.4 -20.3 38.8 69 65 A K E - 0 0 110 15,-0.5 15,-3.6 2,-0.0 -1,-0.2 -0.881 57.8-134.9-165.4 131.0 -22.8 -17.2 36.9 70 66 A G E -H 83 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.467 16.5-161.1 -87.6 163.0 -20.3 -16.3 34.1 71 67 A V E -H 82 0A 8 11,-1.9 11,-1.9 -2,-0.1 2,-0.4 -0.991 5.0-160.0-143.9 145.9 -18.2 -13.2 33.9 72 68 A Y E -H 81 0A 102 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.996 7.9-173.0-130.3 128.3 -16.4 -11.5 31.0 73 69 A V E -H 80 0A 8 7,-2.6 7,-1.7 -2,-0.4 2,-0.4 -0.949 3.6-167.4-131.7 118.3 -13.6 -9.0 31.5 74 70 A P E -H 79 0A 48 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.854 8.0-173.4-100.8 129.6 -11.9 -6.9 28.7 75 71 A Y - 0 0 50 3,-3.0 3,-0.5 -2,-0.4 -36,-0.0 -0.768 45.2 -96.9-116.4 163.6 -8.6 -5.0 29.2 76 72 A T S S+ 0 0 106 1,-0.3 2,-0.4 -2,-0.3 3,-0.1 0.854 123.4 21.7 -44.3 -37.9 -6.8 -2.6 27.0 77 73 A Q S S- 0 0 161 1,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.848 127.2 -2.7-137.8 95.1 -4.7 -5.6 26.0 78 74 A G - 0 0 13 -3,-0.5 -3,-3.0 -2,-0.4 2,-0.3 -0.222 56.0-151.5 110.1 160.6 -6.3 -9.0 26.6 79 75 A K E -HI 74 110A 82 31,-2.1 31,-3.4 -5,-0.2 2,-0.3 -0.983 3.4-160.9-163.7 164.1 -9.4 -10.6 28.0 80 76 A W E -HI 73 109A 2 -7,-1.7 -7,-2.6 -2,-0.3 2,-0.3 -0.987 9.6-147.7-152.6 159.2 -10.9 -13.6 29.7 81 77 A E E +HI 72 108A 103 27,-3.7 26,-1.8 -2,-0.3 27,-1.6 -0.887 32.5 150.0-121.4 153.9 -14.1 -15.4 30.4 82 78 A G E -HI 71 106A 4 -11,-1.9 -11,-1.9 -2,-0.3 2,-0.5 -0.960 43.5 -86.8-168.1-174.5 -14.8 -17.4 33.6 83 79 A E E -HI 70 105A 82 22,-1.8 22,-2.3 -2,-0.3 -13,-0.2 -0.943 37.8-131.4-116.0 123.9 -17.1 -18.7 36.2 84 80 A L E + I 0 104A 2 -15,-3.6 -17,-1.3 -2,-0.5 -16,-0.5 -0.432 44.3 130.5 -73.9 147.8 -18.0 -16.7 39.3 85 81 A G E -HI 66 103A 1 18,-0.8 18,-3.5 -19,-0.3 2,-0.3 -0.936 44.1-114.7-176.5 173.0 -17.8 -18.2 42.7 86 82 A T E +HI 65 102A 16 -21,-2.1 -21,-2.1 -2,-0.3 2,-0.3 -0.918 31.7 159.2-127.3 157.6 -16.3 -17.4 46.1 87 83 A D E - I 0 101A 0 14,-1.9 14,-2.4 -2,-0.3 2,-0.4 -0.948 45.0 -77.5-159.8 175.3 -13.6 -19.0 48.3 88 84 A L E - I 0 100A 46 -2,-0.3 -63,-2.4 12,-0.2 2,-0.3 -0.713 46.3-165.7 -87.5 134.2 -11.2 -18.2 51.1 89 85 A V E -DI 24 99A 2 10,-2.7 10,-1.7 -2,-0.4 2,-0.3 -0.891 8.8-176.2-122.3 150.7 -8.1 -16.2 50.2 90 86 A S E -D 23 0A 30 -67,-2.4 -67,-2.4 -2,-0.3 8,-0.1 -0.986 20.4-148.8-143.3 152.2 -4.8 -15.6 52.0 91 87 A I > - 0 0 16 6,-0.5 3,-2.1 4,-0.5 6,-0.2 -0.911 11.2-161.5-123.4 98.0 -1.6 -13.5 51.4 92 88 A P T 3 S+ 0 0 60 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.857 94.0 35.8 -45.5 -45.8 1.3 -15.3 53.0 93 89 A H T 3 S+ 0 0 100 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.196 113.2 71.3-106.7 41.3 3.5 -12.2 53.0 94 90 A G S < S- 0 0 7 -3,-2.1 85,-0.1 1,-0.2 -87,-0.0 -0.561 106.4 -38.1-132.0-165.2 0.6 -9.8 53.7 95 91 A P - 0 0 16 0, 0.0 2,-1.7 0, 0.0 -4,-0.5 -0.337 69.2-105.6 -61.9 144.5 -1.4 -9.3 56.8 96 92 A N S S+ 0 0 165 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.572 80.1 112.9 -74.6 91.6 -2.0 -12.6 58.7 97 93 A V - 0 0 37 -2,-1.7 -6,-0.5 -6,-0.2 2,-0.3 -0.939 54.2-143.3-152.2 172.0 -5.7 -12.9 57.7 98 94 A T + 0 0 79 -2,-0.3 2,-0.3 49,-0.1 -8,-0.2 -0.993 20.6 179.4-142.7 135.3 -8.2 -14.9 55.7 99 95 A V E - 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