==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 17-JUN-04 1TQF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.MUNSHI,Z.CHEN,L.KUO . 371 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16139.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 68.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 28.8 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 . 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 . 46 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 . 3 4 2 2 3 4 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 45PA G > 0 0 79 0, 0.0 3,-1.9 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 161.6 39.7 41.0 32.8 2 46PA S T 3 + 0 0 118 1,-0.3 3,-0.4 2,-0.1 170,-0.1 0.804 360.0 53.6 -59.5 -29.6 41.7 37.9 32.1 3 47PA F T > S+ 0 0 51 1,-0.2 3,-2.4 168,-0.2 4,-0.5 0.217 71.7 123.0 -90.6 15.2 41.2 38.5 28.4 4 48PA V G X + 0 0 88 -3,-1.9 3,-1.4 1,-0.3 -1,-0.2 0.776 63.6 62.7 -46.4 -38.5 42.5 42.1 28.5 5 1 A E G 3 S+ 0 0 131 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.649 101.8 52.3 -68.1 -12.7 45.2 41.6 25.9 6 2 A M G X S+ 0 0 21 -3,-2.4 3,-1.1 159,-0.0 160,-0.7 0.532 84.8 109.1 -96.8 -8.1 42.6 40.7 23.2 7 3 A V T < S+ 0 0 38 -3,-1.4 158,-0.1 -4,-0.5 -3,-0.0 -0.469 87.0 9.7 -71.0 138.0 40.6 43.9 23.9 8 4 A D T 3 S+ 0 0 121 -2,-0.2 -1,-0.3 149,-0.1 157,-0.2 0.795 83.7 136.4 64.8 32.3 40.8 46.5 21.1 9 5 A N < + 0 0 14 -3,-1.1 12,-0.5 84,-0.1 2,-0.3 0.358 49.5 81.2 -91.1 7.7 42.6 44.1 18.8 10 6 A L E -AB 20 164A 1 154,-2.5 154,-1.0 10,-0.1 2,-0.3 -0.830 55.8-169.5-114.2 151.3 40.5 45.1 15.7 11 7 A R E +A 19 0A 123 8,-1.9 8,-2.4 -2,-0.3 -2,-0.0 -0.900 51.9 83.5-132.0 162.9 40.7 48.0 13.4 12 8 A G > + 0 0 15 -2,-0.3 3,-1.5 6,-0.2 5,-0.5 0.526 43.5 153.2 116.5 16.5 38.4 49.4 10.7 13 9 A K T 3 S+ 0 0 100 1,-0.3 2,-0.9 -3,-0.1 148,-0.4 0.906 82.9 18.4 -38.0 -74.0 36.1 51.5 12.9 14 10 A S T 3 S+ 0 0 101 146,-0.2 -1,-0.3 147,-0.1 2,-0.2 -0.575 122.1 79.2-101.1 67.3 35.1 54.0 10.3 15 11 A G S < S- 0 0 33 -3,-1.5 3,-0.1 -2,-0.9 102,-0.1 -0.555 91.2 -69.7-144.5-150.5 36.1 51.9 7.3 16 12 A Q S S- 0 0 97 1,-0.3 103,-0.1 -2,-0.2 98,-0.1 -0.396 100.4 -12.5-118.1 53.4 35.5 49.1 4.9 17 13 A G - 0 0 19 -5,-0.5 2,-0.4 -4,-0.1 -1,-0.3 -0.083 69.2-105.0 125.0 135.8 35.8 46.0 7.0 18 14 A Y - 0 0 9 203,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.749 43.1-175.8 -90.4 132.8 37.1 45.0 10.5 19 15 A Y E -AC 11 34A 16 -8,-2.4 -8,-1.9 -2,-0.4 2,-0.3 -0.945 18.2-155.8-135.4 154.0 40.4 43.3 10.6 20 16 A V E -AC 10 33A 2 13,-2.4 13,-2.7 -2,-0.3 2,-0.3 -0.892 31.6-105.0-122.6 151.2 42.8 41.6 13.0 21 17 A E E - C 0 32A 63 -12,-0.5 2,-0.4 -2,-0.3 72,-0.4 -0.602 36.8-176.4 -79.5 135.0 46.6 41.1 12.8 22 18 A M E - C 0 31A 0 9,-2.4 9,-2.6 -2,-0.3 2,-0.6 -1.000 15.8-146.6-133.9 132.2 47.7 37.6 12.0 23 19 A T E -DC 90 30A 19 67,-3.1 67,-2.5 -2,-0.4 2,-0.3 -0.881 22.1-177.1-102.4 122.5 51.3 36.4 11.8 24 20 A V E > -DC 89 29A 1 5,-2.8 5,-1.2 -2,-0.6 65,-0.2 -0.904 37.3 -0.1-122.6 148.5 52.0 33.6 9.3 25 21 A G T 5S- 0 0 10 63,-2.3 4,-0.2 -2,-0.3 36,-0.1 -0.014 85.6 -49.9 75.6-178.3 55.0 31.6 8.3 26 22 A S T 5S+ 0 0 45 2,-0.2 36,-2.5 3,-0.0 37,-0.5 -0.961 122.7 34.3-147.8 123.2 58.6 31.6 9.6 27 23 A P T 5S- 0 0 85 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.588 122.9 -87.7 -61.0 166.2 60.3 34.0 9.9 28 24 A P T 5 - 0 0 104 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.152 42.8-176.3 -54.5 133.3 57.2 36.0 10.9 29 25 A Q E < -C 24 0A 27 -5,-1.2 -5,-2.8 -4,-0.2 2,-0.4 -0.904 12.4-163.2-131.4 99.4 55.0 37.7 8.2 30 26 A T E +C 23 0A 43 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.3 -0.689 11.9 176.9 -90.1 137.7 52.2 39.7 9.8 31 27 A L E -C 22 0A 3 -9,-2.6 -9,-2.4 -2,-0.4 2,-0.6 -0.943 35.2-109.9-136.8 157.2 49.1 40.8 7.8 32 28 A N E -C 21 0A 2 -2,-0.3 88,-3.2 -11,-0.2 89,-0.6 -0.796 40.3-164.2 -88.7 121.4 45.8 42.6 8.3 33 29 A I E -Ce 20 121A 0 -13,-2.7 -13,-2.4 -2,-0.6 89,-0.2 -0.932 18.5-123.7-118.6 126.8 43.0 40.1 8.0 34 30 A L E -Ce 19 122A 13 87,-2.6 89,-3.3 -2,-0.5 2,-0.8 -0.402 23.5-131.1 -64.2 131.3 39.3 40.7 7.5 35 31 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.765 34.9 176.6 -86.2 111.1 37.2 39.1 10.2 36 32 A D E > + e 0 124A 8 87,-2.2 89,-2.5 -2,-0.8 3,-1.0 -0.857 26.9 174.2-127.4 102.6 34.4 37.3 8.2 37 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.466 79.2 72.5 -79.8 1.1 31.8 35.2 9.9 38 34 A G T 3 S+ 0 0 12 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.275 101.1 33.5 -98.2 9.3 30.1 34.8 6.5 39 35 A S < - 0 0 8 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.937 63.8-140.6-151.9 172.7 32.7 32.5 4.9 40 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.233 63.3 98.8-128.9 16.2 35.0 29.7 5.9 41 37 A N - 0 0 4 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.893 56.4-146.9-110.4 136.6 38.3 30.1 4.1 42 38 A F E +F 123 0A 9 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.893 36.7 160.9 -96.1 118.2 41.5 31.6 5.4 43 39 A A E -Fg 122 104A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.3 -0.994 20.7-166.3-142.6 149.0 43.2 33.3 2.5 44 40 A V E -Fg 121 105A 0 60,-2.6 62,-3.1 -2,-0.3 77,-0.3 -0.989 34.8 -99.7-138.7 143.6 45.8 36.0 2.1 45 41 A G E + g 0 106A 1 75,-3.1 11,-3.0 -2,-0.3 62,-0.2 -0.408 39.3 176.6 -57.4 133.4 47.0 38.2 -0.8 46 42 A A + 0 0 13 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 0.148 58.5 48.6-128.3 17.6 50.2 36.5 -2.0 47 43 A A S S- 0 0 32 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.979 99.1 -80.2-151.5 151.2 51.2 38.6 -5.0 48 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.256 50.5 178.0 -57.5 143.7 51.4 42.4 -5.4 49 45 A H > - 0 0 53 3,-0.4 3,-2.2 -4,-0.1 59,-0.0 -0.988 39.9-118.0-147.1 141.2 48.1 44.1 -6.0 50 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.782 117.1 44.5 -49.8 -31.8 47.3 47.8 -6.4 51 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 65,-0.0 67,-0.3 0.433 99.5 87.2 -96.4 0.6 45.1 47.8 -3.3 52 48 A L < - 0 0 19 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.886 48.2-173.6-108.0 129.3 47.6 45.8 -1.1 53 49 A H S S+ 0 0 149 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.748 80.2 8.2 -85.8 -28.6 50.4 47.4 0.9 54 50 A R - 0 0 89 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.973 67.1-171.8-148.9 160.5 51.9 44.0 1.8 55 51 A Y - 0 0 74 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.974 35.9 -82.1-152.6 163.9 51.4 40.3 0.9 56 52 A Y - 0 0 1 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.0 -0.540 33.1-161.1 -72.3 124.8 52.4 36.8 1.9 57 53 A Q > - 0 0 66 -2,-0.3 3,-1.3 1,-0.2 4,-0.3 -0.859 6.4-174.4-111.1 93.3 55.7 35.7 0.4 58 54 A R G > S+ 0 0 52 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.804 79.1 63.1 -58.6 -35.1 55.7 31.9 0.5 59 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.757 101.6 53.5 -64.3 -23.2 59.3 31.5 -0.7 60 56 A L G < S+ 0 0 92 -3,-1.3 2,-0.7 1,-0.1 -1,-0.3 0.532 92.1 85.8 -87.8 -6.2 60.5 33.4 2.4 61 57 A S X - 0 0 8 -3,-1.4 3,-1.3 -4,-0.3 -1,-0.1 -0.847 56.3-169.4-101.2 109.0 58.6 31.0 4.8 62 58 A S T 3 S+ 0 0 102 -36,-2.5 -1,-0.1 -2,-0.7 -4,-0.0 0.736 88.4 53.7 -66.1 -22.9 60.6 27.9 5.6 63 59 A T T 3 S+ 0 0 31 -37,-0.5 -1,-0.3 -36,-0.1 2,-0.1 0.472 79.2 119.7 -92.0 -2.8 57.5 26.3 7.2 64 60 A Y < - 0 0 40 -3,-1.3 2,-0.5 -6,-0.3 23,-0.2 -0.414 45.0-163.9 -65.5 136.6 55.3 26.7 4.2 65 61 A R E -H 86 0A 148 21,-2.5 21,-2.0 -2,-0.1 2,-0.2 -0.976 14.1-135.7-127.2 117.2 53.9 23.4 2.8 66 62 A D E -H 85 0A 94 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.500 10.7-166.0 -71.7 133.2 52.4 23.3 -0.7 67 63 A L E - 0 0 75 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.490 32.3-132.8 -95.2 -6.3 49.1 21.3 -0.9 68 64 A R E + 0 0 210 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.899 65.7 111.2 55.7 49.4 49.3 21.3 -4.7 69 65 A K E - 0 0 88 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.974 60.5-130.8-153.8 135.1 45.7 22.3 -5.3 70 66 A G E -H 83 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.430 20.9-163.6 -82.1 160.1 44.0 25.3 -6.6 71 67 A V E -H 82 0A 10 11,-2.0 11,-3.0 34,-0.1 2,-0.4 -0.995 7.5-170.9-146.6 140.2 41.1 27.1 -4.8 72 68 A Y E -H 81 0A 147 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -1.000 4.0-172.9-133.9 130.7 38.5 29.6 -6.0 73 69 A V E -H 80 0A 5 7,-2.3 7,-1.7 -2,-0.4 2,-0.3 -0.948 4.2-165.5-133.1 115.3 36.1 31.4 -3.8 74 70 A P E -H 79 0A 48 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.750 12.5-178.5 -95.6 144.4 33.2 33.6 -5.0 75 71 A Y - 0 0 50 3,-2.8 3,-0.4 -2,-0.3 -36,-0.0 -0.731 47.5 -90.9-129.7 178.7 31.5 36.0 -2.6 76 72 A T S S+ 0 0 87 1,-0.3 2,-0.5 -2,-0.2 3,-0.1 0.848 124.9 38.1 -60.7 -33.9 28.6 38.5 -2.8 77 73 A Q S S- 0 0 155 1,-0.2 -1,-0.3 35,-0.0 2,-0.1 -0.793 126.8 -42.5-123.3 88.6 31.2 41.1 -3.6 78 74 A G - 0 0 22 -2,-0.5 -3,-2.8 -3,-0.4 2,-0.3 -0.225 57.1-122.9 90.3-179.6 34.0 39.8 -5.8 79 75 A A E -HI 74 110A 9 31,-1.9 31,-3.1 -5,-0.2 2,-0.3 -0.978 11.3-149.7-160.2 162.4 36.0 36.6 -6.0 80 76 A W E -HI 73 109A 1 -7,-1.7 -7,-2.3 -2,-0.3 2,-0.4 -0.970 5.6-147.1-140.4 157.5 39.6 35.3 -5.9 81 77 A A E +HI 72 108A 34 27,-2.7 27,-1.8 -2,-0.3 26,-1.8 -0.957 34.4 144.6-120.9 141.8 41.7 32.4 -7.2 82 78 A G E -HI 71 106A 8 -11,-3.0 -11,-2.0 -2,-0.4 2,-0.4 -0.851 42.9 -93.3-156.8-166.6 44.6 31.0 -5.3 83 79 A E E -HI 70 105A 80 22,-2.0 22,-3.2 -2,-0.3 -13,-0.2 -0.980 34.5-127.2-128.0 135.8 46.8 28.1 -4.3 84 80 A L E + I 0 104A 1 -15,-2.9 -17,-2.3 -2,-0.4 -16,-0.6 -0.548 41.1 133.5 -87.3 147.9 46.4 25.9 -1.1 85 81 A G E -HI 66 103A 0 18,-1.4 18,-3.1 -19,-0.3 2,-0.3 -0.923 41.7-114.0-167.1-175.5 49.0 25.2 1.4 86 82 A T E +HI 65 102A 18 -21,-2.0 -21,-2.5 -2,-0.3 2,-0.3 -0.965 33.1 157.7-136.0 153.0 49.6 25.1 5.2 87 83 A D E - I 0 101A 0 14,-1.5 14,-2.4 -2,-0.3 2,-0.2 -0.961 47.8 -73.7-161.6 171.2 51.8 27.2 7.4 88 84 A L E - I 0 100A 56 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.554 49.5-172.2 -75.4 139.9 52.2 28.3 11.0 89 85 A V E +DI 24 99A 1 10,-2.7 10,-2.3 -2,-0.2 2,-0.3 -0.997 11.1 168.1-140.0 132.9 49.7 30.9 12.1 90 86 A S E -D 23 0A 32 -67,-2.5 -67,-3.1 -2,-0.4 8,-0.1 -0.961 28.8-138.6-139.7 156.4 49.4 32.9 15.2 91 87 A I > - 0 0 5 4,-0.5 3,-2.2 6,-0.5 6,-0.2 -0.942 13.7-156.6-119.5 103.8 47.3 35.9 16.3 92 88 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.828 95.7 34.0 -45.5 -45.8 49.6 38.3 18.3 93 89 A H T 3 S+ 0 0 80 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.036 118.7 62.7-105.4 28.7 46.7 40.0 20.1 94 90 A G S < S- 0 0 6 -3,-2.2 -87,-0.1 1,-0.4 73,-0.0 -0.246 103.0 -16.5-124.6-146.4 44.6 36.8 20.2 95 91 A P - 0 0 11 0, 0.0 2,-1.7 0, 0.0 -4,-0.5 -0.230 63.7-116.4 -63.1 150.5 45.2 33.4 21.9 96 92 A N S S+ 0 0 165 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.477 81.8 93.2 -88.0 65.8 48.7 32.5 23.1 97 93 A V - 0 0 26 -2,-1.7 -6,-0.5 -6,-0.2 2,-0.4 -0.920 61.1-141.4-146.5 169.7 49.1 29.6 20.7 98 94 A T - 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