==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-OCT-05 2B8L . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.K.MUNSHI,L.KUO . 379 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16745.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 29.0 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 . 2 0.5 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 . 47 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 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 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 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 43PA R 0 0 245 0, 0.0 176,-0.0 0, 0.0 174,-0.0 0.000 360.0 360.0 360.0 -47.3 33.9 43.6 35.7 2 44PA R - 0 0 196 174,-0.0 174,-0.3 3,-0.0 175,-0.3 -0.155 360.0-147.0 -80.6-179.7 37.3 41.9 35.6 3 45PA G > + 0 0 27 172,-0.1 3,-1.3 173,-0.1 4,-0.1 -0.525 31.1 163.2-158.4 88.0 39.2 40.9 32.4 4 46PA S T 3 S+ 0 0 115 1,-0.3 3,-0.4 -2,-0.1 -1,-0.1 0.771 91.6 54.8 -71.1 -23.7 41.5 37.9 32.0 5 47PA F T > S+ 0 0 50 1,-0.2 3,-2.2 169,-0.2 4,-0.5 0.141 71.0 124.1 -93.5 18.2 41.0 38.5 28.2 6 48PA V G X + 0 0 95 -3,-1.3 3,-1.4 1,-0.3 -1,-0.2 0.801 63.9 62.7 -48.8 -37.6 42.2 42.1 28.4 7 1 A E G 3 S+ 0 0 130 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.679 100.9 53.6 -66.9 -15.8 45.0 41.7 25.9 8 2 A M G X S+ 0 0 21 -3,-2.2 3,-1.2 160,-0.0 161,-0.7 0.537 84.3 108.3 -92.8 -9.1 42.4 40.8 23.2 9 3 A V T < S+ 0 0 36 -3,-1.4 159,-0.1 -4,-0.5 -3,-0.0 -0.462 87.4 10.2 -70.8 138.5 40.4 44.0 23.8 10 4 A D T 3 S+ 0 0 116 -2,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.772 83.4 135.1 65.3 28.4 40.6 46.5 21.0 11 5 A N < + 0 0 14 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.395 51.6 80.4 -87.5 4.5 42.4 44.1 18.7 12 6 A L E +AB 22 167A 3 155,-2.1 155,-0.9 10,-0.1 2,-0.3 -0.869 55.7 178.9-112.1 146.1 40.2 45.1 15.7 13 7 A R E -AB 21 166A 128 8,-1.9 8,-2.5 -2,-0.4 2,-0.3 -0.855 4.6-169.1-135.0 171.1 40.6 48.1 13.5 14 8 A G E -A 20 0A 14 151,-1.3 2,-0.9 -2,-0.3 6,-0.1 -0.971 28.3-128.1-163.6 148.9 38.8 49.6 10.5 15 9 A K S S- 0 0 106 4,-0.5 105,-0.1 104,-0.4 5,-0.1 -0.525 80.0 -62.8 -99.8 63.8 39.2 52.3 7.8 16 10 A S S S- 0 0 62 -2,-0.9 289,-0.3 1,-0.2 -1,-0.1 0.990 112.3 -26.5 56.9 77.7 35.9 54.0 8.2 17 11 A G S S+ 0 0 34 1,-0.1 -1,-0.2 287,-0.1 3,-0.1 0.764 106.7 112.9 62.2 30.1 33.3 51.4 7.3 18 12 A Q S S- 0 0 62 1,-0.3 98,-0.1 101,-0.1 -1,-0.1 0.248 88.0 -60.1-114.4 11.9 35.5 49.3 5.0 19 13 A G - 0 0 20 101,-0.0 -4,-0.5 2,-0.0 2,-0.5 -0.098 47.5-101.3 120.4 141.9 35.7 46.2 7.1 20 14 A Y E -A 14 0A 12 204,-0.3 17,-2.7 17,-0.3 2,-0.3 -0.830 43.9-174.1 -96.1 127.3 36.9 45.1 10.6 21 15 A Y E -AC 13 36A 7 -8,-2.5 -8,-1.9 -2,-0.5 2,-0.3 -0.906 17.2-157.7-128.9 153.3 40.3 43.4 10.6 22 16 A V E -AC 12 35A 1 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.901 31.3-106.5-122.6 149.3 42.7 41.7 13.1 23 17 A E E - C 0 34A 59 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.602 37.7-179.3 -78.1 135.7 46.4 41.2 12.8 24 18 A M E - C 0 33A 1 9,-2.4 9,-2.8 -2,-0.3 2,-0.5 -0.998 15.6-148.2-135.4 138.1 47.6 37.6 12.0 25 19 A T E -DC 92 32A 26 67,-3.0 67,-2.2 -2,-0.4 2,-0.3 -0.931 19.1-176.3-112.9 124.1 51.1 36.4 11.6 26 20 A V E > +DC 91 31A 2 5,-2.9 5,-1.3 -2,-0.5 65,-0.2 -0.862 36.6 4.0-121.0 152.6 52.0 33.7 9.2 27 21 A G T 5S- 0 0 11 63,-2.1 4,-0.2 -2,-0.3 36,-0.1 -0.034 84.7 -48.2 77.1-177.8 55.1 31.7 8.3 28 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.6 1,-0.0 37,-0.4 -0.958 124.0 31.5-146.4 120.1 58.7 31.6 9.5 29 23 A P T 5S- 0 0 91 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.613 122.6 -86.9 -64.6 169.5 60.2 34.0 9.9 30 24 A P T 5 - 0 0 108 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.155 41.5-175.3 -54.3 132.0 57.1 36.1 10.9 31 25 A Q E < -C 26 0A 26 -5,-1.3 -5,-2.9 -4,-0.2 2,-0.4 -0.920 12.3-161.5-130.0 102.9 54.9 37.8 8.3 32 26 A T E +C 25 0A 44 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.711 13.7 173.3 -91.0 134.8 52.1 39.9 9.9 33 27 A L E -C 24 0A 4 -9,-2.8 -9,-2.4 -2,-0.4 2,-0.6 -0.926 36.5-110.0-136.1 159.2 49.1 41.0 7.8 34 28 A N E -C 23 0A 3 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.837 39.1-164.2 -92.8 120.2 45.8 42.7 8.5 35 29 A I E -Ce 22 123A 1 -13,-3.0 -13,-2.7 -2,-0.6 89,-0.3 -0.924 17.1-127.2-116.1 125.7 42.9 40.1 8.1 36 30 A L E -Ce 21 124A 14 87,-2.7 89,-3.5 -2,-0.5 2,-0.7 -0.450 23.5-129.0 -68.0 131.2 39.2 40.9 7.7 37 31 A V E + e 0 125A 3 -17,-2.7 2,-0.5 -2,-0.2 -17,-0.3 -0.740 33.4 178.0 -85.5 114.3 37.0 39.0 10.2 38 32 A D E > + e 0 126A 8 87,-2.4 89,-2.7 -2,-0.7 3,-0.9 -0.880 25.3 174.7-126.6 102.8 34.3 37.3 8.2 39 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 183,-0.2 0.439 79.1 72.9 -81.9 3.6 31.6 35.1 9.9 40 34 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.317 101.6 31.1 -98.5 6.9 29.9 34.8 6.4 41 35 A S < - 0 0 10 -3,-0.9 87,-3.0 84,-0.2 92,-0.1 -0.901 64.6-138.4-150.1 177.4 32.5 32.5 4.8 42 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.250 63.3 99.1-133.1 16.3 34.9 29.7 5.8 43 37 A N - 0 0 5 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.890 56.6-145.9-109.6 136.3 38.2 30.1 4.0 44 38 A F E +F 125 0A 10 -2,-0.4 62,-2.1 81,-0.2 2,-0.3 -0.889 36.6 162.7 -96.0 119.9 41.3 31.7 5.4 45 39 A A E -Fg 124 106A 0 79,-2.3 79,-2.9 -2,-0.6 2,-0.4 -0.998 20.6-167.5-143.6 146.6 43.0 33.6 2.5 46 40 A V E -Fg 123 107A 0 60,-2.6 62,-2.6 -2,-0.3 77,-0.3 -0.992 34.6-101.1-137.3 142.5 45.7 36.3 2.1 47 41 A G E + g 0 108A 0 75,-3.2 11,-2.9 -2,-0.4 62,-0.2 -0.351 38.2 177.4 -56.0 135.1 46.9 38.4 -0.7 48 42 A A + 0 0 13 60,-2.8 12,-0.2 9,-0.2 -1,-0.1 0.158 57.6 45.9-130.7 18.5 50.1 36.8 -1.9 49 43 A A S S- 0 0 31 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.974 97.6 -75.6-154.3 154.4 51.1 39.0 -4.9 50 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.160 49.8 172.7 -56.0 149.6 51.3 42.8 -5.4 51 45 A H > - 0 0 54 3,-0.4 3,-2.2 -4,-0.1 59,-0.0 -0.959 42.6-115.9-157.7 140.9 48.0 44.7 -6.0 52 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.781 116.7 45.0 -50.0 -32.7 47.2 48.4 -6.2 53 47 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.0 67,-0.3 0.396 98.0 89.3 -95.7 2.8 45.1 48.3 -3.0 54 48 A L < - 0 0 21 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.892 48.6-172.3-109.0 128.4 47.6 46.3 -1.0 55 49 A H S S+ 0 0 144 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.796 79.8 1.7 -80.7 -32.4 50.4 47.8 1.1 56 50 A R - 0 0 95 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.949 65.8-167.0-149.4 167.7 51.8 44.3 1.8 57 51 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.981 35.0 -80.2-156.7 163.7 51.3 40.6 1.0 58 52 A Y - 0 0 1 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.0 -0.533 33.4-160.8 -71.3 123.7 52.3 37.0 1.9 59 53 A Q > - 0 0 68 -2,-0.3 3,-1.3 1,-0.2 4,-0.3 -0.827 7.3-175.5-110.4 91.4 55.6 35.9 0.5 60 54 A R G > S+ 0 0 53 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.794 78.1 63.4 -56.9 -35.3 55.6 32.1 0.5 61 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.808 101.3 53.7 -62.9 -27.1 59.2 31.7 -0.7 62 56 A L G < S+ 0 0 93 -3,-1.3 2,-0.7 1,-0.1 -1,-0.3 0.524 91.8 85.1 -84.7 -6.9 60.4 33.5 2.5 63 57 A S X - 0 0 7 -3,-1.4 3,-1.2 -4,-0.3 -36,-0.1 -0.857 56.5-168.9-101.3 111.0 58.5 31.1 4.8 64 58 A S T 3 S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.7 -4,-0.0 0.677 88.0 54.7 -69.2 -17.6 60.5 27.9 5.6 65 59 A T T 3 S+ 0 0 32 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.436 79.9 118.0 -96.1 -1.3 57.4 26.3 7.2 66 60 A Y < - 0 0 41 -3,-1.2 2,-0.4 -6,-0.3 23,-0.2 -0.440 44.7-166.0 -68.6 137.2 55.1 26.8 4.1 67 61 A R E -H 88 0A 151 21,-2.5 21,-2.1 -2,-0.1 2,-0.4 -0.984 14.7-137.7-128.4 120.2 53.8 23.6 2.6 68 62 A D E -H 87 0A 87 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.622 5.2-159.2 -78.5 127.3 52.2 23.7 -0.9 69 63 A L E - 0 0 74 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.485 31.8-130.0 -83.7 -3.0 49.0 21.6 -1.1 70 64 A R E S+ 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.872 71.6 102.7 57.3 42.6 49.3 21.4 -4.9 71 65 A K E - 0 0 94 15,-0.4 15,-2.8 2,-0.0 -2,-0.2 -0.982 62.7-131.4-154.1 140.3 45.7 22.4 -5.5 72 66 A G E -H 85 0A 46 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.460 16.2-158.3 -90.7 165.7 44.0 25.6 -6.5 73 67 A V E -H 84 0A 9 11,-2.2 11,-2.6 -2,-0.1 2,-0.4 -0.998 6.9-168.2-146.0 141.4 41.0 27.3 -4.9 74 68 A Y E -H 83 0A 144 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 6.7-171.9-131.1 127.8 38.4 29.9 -6.2 75 69 A V E -H 82 0A 6 7,-2.3 7,-1.5 -2,-0.4 2,-0.4 -0.939 2.4-169.9-129.5 113.0 36.0 31.7 -3.9 76 70 A P E -H 81 0A 50 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.813 10.0-172.8 -98.7 136.6 33.2 33.9 -5.1 77 71 A Y - 0 0 52 3,-2.8 3,-0.2 -2,-0.4 -36,-0.0 -0.551 46.1 -94.1-115.7-177.1 31.3 36.1 -2.6 78 72 A T S S+ 0 0 108 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.909 125.1 30.9 -63.3 -38.6 28.2 38.2 -2.9 79 73 A Q S S- 0 0 131 35,-0.0 -1,-0.3 -3,-0.0 34,-0.0 -0.969 126.0 -19.3-123.5 113.4 30.7 41.0 -3.6 80 74 A G - 0 0 18 -2,-0.5 -3,-2.8 -3,-0.2 2,-0.3 -0.073 57.2-138.3 85.5 174.2 34.0 40.1 -5.3 81 75 A A E -HI 76 112A 11 31,-1.4 31,-2.8 -5,-0.2 2,-0.3 -0.963 9.5-161.1-167.6 157.4 35.9 36.9 -5.9 82 76 A W E -HI 75 111A 2 -7,-1.5 -7,-2.3 -2,-0.3 2,-0.4 -0.984 10.0-144.1-147.8 159.0 39.5 35.7 -5.9 83 77 A A E +HI 74 110A 34 27,-2.8 26,-1.9 -2,-0.3 27,-1.6 -0.954 33.0 146.8-122.7 142.2 41.7 32.8 -7.1 84 78 A G E -HI 73 108A 8 -11,-2.6 -11,-2.2 -2,-0.4 2,-0.4 -0.895 42.6 -94.2-157.8-172.2 44.6 31.3 -5.2 85 79 A E E -HI 72 107A 82 22,-1.7 22,-2.8 -2,-0.3 -13,-0.2 -0.967 35.6-126.4-122.1 132.4 46.7 28.3 -4.3 86 80 A L E + I 0 106A 2 -15,-2.8 -17,-2.0 -2,-0.4 -16,-0.5 -0.448 43.8 133.1 -77.9 148.4 46.2 26.1 -1.3 87 81 A G E -HI 68 105A 0 18,-1.1 18,-3.0 -19,-0.3 2,-0.3 -0.939 42.2-115.5-171.5-177.2 48.9 25.4 1.3 88 82 A T E +HI 67 104A 17 -21,-2.1 -21,-2.5 -2,-0.3 2,-0.3 -0.961 32.0 158.2-136.6 154.6 49.5 25.3 5.0 89 83 A D E - I 0 103A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.2 -0.962 47.6 -75.1-163.7 169.3 51.7 27.3 7.3 90 84 A L E - I 0 102A 57 -2,-0.3 -63,-2.1 12,-0.2 2,-0.4 -0.570 49.6-171.0 -76.7 139.4 52.1 28.3 11.0 91 85 A V E +DI 26 101A 2 10,-2.7 10,-2.3 -2,-0.2 2,-0.3 -0.997 12.5 170.2-138.8 135.0 49.7 30.9 12.1 92 86 A S E -D 25 0A 27 -67,-2.2 -67,-3.0 -2,-0.4 8,-0.1 -0.935 28.1-137.4-137.1 158.2 49.3 33.0 15.2 93 87 A I > - 0 0 5 4,-0.6 3,-2.3 6,-0.5 -69,-0.2 -0.945 14.5-156.1-120.1 103.2 47.2 36.0 16.2 94 88 A P T 3 S+ 0 0 49 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.860 96.0 32.0 -44.4 -49.7 49.5 38.5 18.2 95 89 A H T 3 S+ 0 0 81 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.058 119.4 64.4-104.1 31.5 46.6 40.1 20.0 96 90 A G S < S- 0 0 7 -3,-2.3 74,-0.1 1,-0.3 -89,-0.0 -0.262 101.7 -17.2-125.3-147.2 44.5 36.9 20.1 97 91 A P - 0 0 10 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.267 64.1-116.0 -63.2 148.4 45.0 33.5 21.8 98 92 A N S S+ 0 0 174 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.493 81.5 94.7 -85.7 68.8 48.5 32.6 23.0 99 93 A V - 0 0 41 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.932 60.1-142.9-148.3 168.0 48.9 29.6 20.6 100 94 A T - 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