==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-AUG-07 2QZL . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.MUNSHI . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16659.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 257 68.5 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 . 111 29.6 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 . 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 . 43 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 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 . 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 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 1 444 A R 0 0 242 0, 0.0 2,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 117.4 41.6 44.6 33.5 2 445 A G > - 0 0 40 1,-0.1 3,-1.6 3,-0.0 4,-0.1 -0.261 360.0 -95.5 -79.3 175.8 39.8 41.3 32.9 3 446 A S T 3 S+ 0 0 118 1,-0.3 3,-0.4 2,-0.1 172,-0.1 0.822 126.4 49.3 -66.5 -29.9 41.7 38.1 32.1 4 447 A F T > S+ 0 0 54 170,-0.2 3,-2.3 1,-0.2 4,-0.4 0.170 75.2 123.3 -91.2 17.4 41.2 38.5 28.3 5 448 A V G X + 0 0 34 -3,-1.6 3,-1.3 1,-0.3 -1,-0.2 0.760 63.1 62.9 -51.8 -32.9 42.5 42.2 28.5 6 1 A E G 3 S+ 0 0 157 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.641 101.6 52.9 -74.9 -9.8 45.2 41.7 25.9 7 2 A M G X S+ 0 0 20 -3,-2.3 3,-1.0 161,-0.0 162,-0.7 0.444 85.1 108.3 -98.4 -3.8 42.6 40.8 23.3 8 3 A V T < S+ 0 0 34 -3,-1.3 160,-0.1 -4,-0.4 -3,-0.0 -0.532 86.7 10.4 -76.8 138.8 40.6 44.0 23.9 9 4 A D T 3 S+ 0 0 98 -2,-0.2 -1,-0.2 149,-0.1 159,-0.2 0.784 84.3 135.5 64.8 31.1 40.8 46.7 21.2 10 5 A N < + 0 0 15 -3,-1.0 12,-0.5 84,-0.1 2,-0.3 0.382 50.2 80.7 -90.7 2.5 42.6 44.2 18.8 11 6 A L E +AB 21 167A 0 156,-2.4 156,-0.9 10,-0.1 2,-0.3 -0.852 54.0 180.0-109.7 148.1 40.4 45.2 15.8 12 7 A R E -AB 20 166A 111 8,-2.0 8,-3.1 -2,-0.3 2,-0.3 -0.914 6.0-171.1-134.3 164.3 40.7 48.2 13.5 13 8 A G E - B 0 165A 0 152,-1.7 152,-3.3 -2,-0.3 2,-0.5 -0.944 15.2-140.6-155.9 140.1 38.8 49.5 10.5 14 9 A K S > S- 0 0 59 104,-0.6 3,-1.4 4,-0.5 106,-0.1 -0.910 79.6 -22.4-110.4 122.4 39.6 52.3 8.0 15 10 A S T 3 S- 0 0 69 -2,-0.5 290,-0.2 1,-0.3 -1,-0.2 0.795 118.8 -64.2 51.8 34.2 36.8 54.6 6.8 16 11 A G T 3 S+ 0 0 30 -3,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.820 101.4 132.2 63.2 35.2 34.2 51.9 7.6 17 12 A Q S < S- 0 0 58 -3,-1.4 98,-0.1 1,-0.3 -2,-0.1 0.108 74.3 -50.3-108.2 21.8 35.6 49.5 5.1 18 13 A G - 0 0 20 2,-0.0 -4,-0.5 101,-0.0 2,-0.5 -0.096 53.7 -96.2 123.3 145.0 35.8 46.4 7.3 19 14 A Y - 0 0 13 205,-0.3 17,-2.5 17,-0.3 2,-0.3 -0.771 43.9-175.0 -93.9 126.7 37.1 45.2 10.7 20 15 A Y E -AC 12 35A 11 -8,-3.1 -8,-2.0 -2,-0.5 2,-0.3 -0.902 16.4-157.7-129.1 151.1 40.5 43.6 10.7 21 16 A V E -AC 11 34A 2 13,-2.5 13,-3.1 -2,-0.3 2,-0.4 -0.892 31.3-106.8-119.8 149.0 42.8 41.8 13.1 22 17 A E E - C 0 33A 70 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.635 37.2-175.8 -76.3 132.2 46.6 41.3 12.9 23 18 A M E - C 0 32A 0 9,-2.5 9,-2.7 -2,-0.4 2,-0.5 -0.999 16.1-145.5-130.8 137.7 47.7 37.7 12.0 24 19 A T E -DC 91 31A 27 67,-3.0 67,-2.3 -2,-0.4 2,-0.4 -0.895 20.9-172.6-107.4 121.2 51.2 36.5 11.8 25 20 A V E > -DC 90 30A 0 5,-3.0 5,-1.3 -2,-0.5 65,-0.2 -0.917 36.7 -11.3-120.2 137.4 51.9 33.8 9.2 26 21 A G T 5S- 0 0 13 63,-2.8 4,-0.2 -2,-0.4 36,-0.1 -0.057 85.5 -38.9 82.9-173.0 55.0 31.7 8.5 27 22 A S T 5S+ 0 0 45 2,-0.1 36,-2.9 3,-0.0 37,-0.3 -0.952 124.4 28.7-146.5 117.7 58.6 31.6 9.5 28 23 A P T 5S- 0 0 89 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.578 121.9 -87.4 -66.6 171.4 60.2 34.1 9.9 29 24 A P T 5 - 0 0 103 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.214 41.2-174.7 -62.4 135.2 57.1 36.2 10.9 30 25 A Q E < -C 25 0A 25 -5,-1.3 -5,-3.0 -4,-0.2 2,-0.4 -0.932 12.6-161.7-125.0 107.3 54.9 37.9 8.3 31 26 A T E +C 24 0A 44 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.734 14.0 173.5 -95.0 133.8 52.2 40.0 9.9 32 27 A L E -C 23 0A 3 -9,-2.7 -9,-2.5 -2,-0.4 2,-0.6 -0.962 36.9-109.5-137.6 153.2 49.2 41.1 7.9 33 28 A N E -C 22 0A 12 -2,-0.3 88,-3.6 -11,-0.2 89,-0.9 -0.761 40.1-164.9 -85.9 121.1 45.8 42.8 8.5 34 29 A I E -Ce 21 122A 0 -13,-3.1 -13,-2.5 -2,-0.6 89,-0.3 -0.925 18.2-125.2-120.5 122.9 43.1 40.2 8.1 35 30 A L E -Ce 20 123A 13 87,-3.0 89,-3.7 -2,-0.5 2,-0.7 -0.427 23.3-130.0 -65.5 127.6 39.3 40.9 7.7 36 31 A V E + e 0 124A 2 -17,-2.5 2,-0.5 -2,-0.2 -17,-0.3 -0.735 32.8 179.5 -80.0 112.1 37.2 39.1 10.3 37 32 A D E > + e 0 125A 8 87,-2.7 89,-2.4 -2,-0.7 3,-1.0 -0.862 24.6 174.1-123.9 99.7 34.4 37.3 8.3 38 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.501 79.3 71.6 -75.9 -1.4 31.8 35.2 10.1 39 34 A G T 3 S+ 0 0 9 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.396 101.4 34.3 -94.7 1.1 30.1 34.8 6.7 40 35 A S < - 0 0 10 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.900 63.4-139.1-147.6 176.6 32.7 32.5 5.1 41 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.231 64.2 99.3-131.0 13.8 35.0 29.6 6.1 42 37 A N - 0 0 4 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.890 56.0-147.7-107.5 133.6 38.3 30.2 4.2 43 38 A F E +F 124 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.895 36.5 162.0 -93.1 119.7 41.5 31.7 5.6 44 39 A A E -Fg 123 105A 0 79,-2.3 79,-3.0 -2,-0.6 2,-0.4 -0.999 20.8-166.6-147.0 142.4 43.1 33.5 2.6 45 40 A V E -Fg 122 106A 0 60,-2.3 62,-3.4 -2,-0.3 77,-0.3 -0.981 35.2 -99.1-134.2 141.2 45.7 36.2 2.2 46 41 A G E + g 0 107A 0 75,-3.2 11,-3.1 -2,-0.4 62,-0.2 -0.354 38.9 179.7 -50.6 132.3 46.9 38.4 -0.7 47 42 A A + 0 0 12 60,-2.8 12,-0.2 9,-0.2 -1,-0.1 0.209 58.0 38.7-129.6 14.6 50.0 36.7 -2.0 48 43 A A S S- 0 0 34 59,-0.3 9,-0.1 7,-0.1 -1,-0.1 -0.960 98.6 -71.1-156.1 159.9 51.1 39.0 -4.9 49 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.228 49.5 175.3 -58.1 148.7 51.2 42.8 -5.5 50 45 A H > - 0 0 54 3,-0.4 3,-2.2 -4,-0.1 59,-0.0 -0.963 41.3-117.3-153.1 140.7 47.8 44.6 -5.9 51 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.746 117.0 44.1 -51.7 -28.7 47.0 48.4 -6.3 52 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.5 65,-0.0 67,-0.3 0.427 98.3 90.6 -97.3 -0.5 45.0 48.3 -3.1 53 48 A L < - 0 0 22 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.857 47.0-174.2-107.0 128.6 47.5 46.3 -1.1 54 49 A H S S+ 0 0 144 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.726 79.3 7.0 -84.7 -27.5 50.3 47.7 1.1 55 50 A R - 0 0 88 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.961 64.9-171.0-150.0 164.4 51.7 44.3 1.9 56 51 A Y - 0 0 75 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.970 35.3 -82.6-154.6 166.4 51.2 40.6 1.0 57 52 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 -31,-0.0 -0.593 31.8-161.2 -77.4 125.5 52.2 37.0 1.9 58 53 A Q > - 0 0 67 -2,-0.4 3,-1.4 1,-0.2 4,-0.4 -0.839 7.8-176.8-111.8 93.8 55.6 35.9 0.4 59 54 A R G > S+ 0 0 49 -2,-0.7 3,-1.5 1,-0.3 6,-0.3 0.813 78.9 65.4 -62.4 -34.0 55.6 32.1 0.6 60 55 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.782 101.6 52.0 -59.0 -25.7 59.2 31.8 -0.7 61 56 A L G < S+ 0 0 95 -3,-1.4 2,-0.7 1,-0.1 -1,-0.3 0.543 92.3 86.5 -88.0 -7.8 60.3 33.5 2.5 62 57 A S X - 0 0 8 -3,-1.5 3,-0.9 -4,-0.4 -36,-0.1 -0.848 55.3-169.5 -99.4 112.7 58.5 31.1 4.8 63 58 A S T 3 S+ 0 0 101 -36,-2.9 -1,-0.1 -2,-0.7 -4,-0.0 0.741 87.6 53.2 -66.5 -25.8 60.5 28.0 5.7 64 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.442 79.4 119.0 -94.5 -4.2 57.4 26.3 7.3 65 60 A Y < - 0 0 41 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.441 45.5-163.4 -64.3 133.1 55.1 26.8 4.3 66 61 A R E -H 87 0A 150 21,-2.7 21,-2.2 -2,-0.2 2,-0.4 -0.988 14.6-134.0-122.8 125.0 53.8 23.5 2.8 67 62 A D E -H 86 0A 93 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.626 11.1-166.3 -78.6 126.1 52.2 23.4 -0.7 68 63 A L E - 0 0 80 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.549 32.8-134.5 -86.3 -7.0 49.0 21.4 -0.9 69 64 A R E + 0 0 224 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.908 65.3 113.6 55.7 49.0 49.3 21.5 -4.7 70 65 A K E - 0 0 100 15,-0.4 15,-3.1 2,-0.0 -1,-0.2 -0.975 59.4-133.7-151.7 132.2 45.6 22.5 -5.2 71 66 A G E -H 84 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.418 19.9-163.3 -78.8 159.8 43.9 25.6 -6.5 72 67 A V E -H 83 0A 10 11,-2.2 11,-2.7 -2,-0.1 2,-0.4 -0.992 8.1-167.0-147.9 142.1 40.9 27.2 -4.8 73 68 A Y E -H 82 0A 138 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 5.0-171.4-132.1 127.0 38.3 29.7 -6.0 74 69 A V E -H 81 0A 7 7,-2.3 7,-1.6 -2,-0.4 2,-0.5 -0.947 2.0-170.2-125.3 111.9 36.0 31.6 -3.6 75 70 A P E -H 80 0A 53 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.866 10.0-171.9 -95.5 132.8 33.1 33.7 -4.9 76 71 A Y - 0 0 51 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 -0.512 45.2 -96.3-105.9 178.8 31.2 35.9 -2.3 77 72 A T S S+ 0 0 105 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.868 124.4 33.4 -59.2 -36.3 28.1 38.0 -2.6 78 73 A Q S S- 0 0 133 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.977 125.4 -19.7-123.4 117.7 30.5 40.8 -3.3 79 74 A G - 0 0 20 -2,-0.5 -3,-2.8 -3,-0.2 2,-0.3 0.075 58.3-134.2 81.1 171.9 33.8 40.0 -5.1 80 75 A A E -HI 75 111A 12 31,-2.0 31,-3.0 -5,-0.2 2,-0.3 -0.975 11.6-165.3-159.3 157.8 35.8 36.9 -5.8 81 76 A W E -HI 74 110A 2 -7,-1.6 -7,-2.3 -2,-0.3 2,-0.3 -0.986 8.8-148.9-147.9 157.5 39.4 35.6 -5.7 82 77 A A E +HI 73 109A 32 27,-2.8 26,-2.0 -2,-0.3 27,-1.7 -0.951 31.6 140.8-124.8 148.3 41.5 32.7 -6.9 83 78 A G E -HI 72 107A 6 -11,-2.7 -11,-2.2 -2,-0.3 2,-0.4 -0.902 43.3 -84.5-165.8-167.2 44.5 31.2 -5.2 84 79 A E E -HI 71 106A 83 22,-1.8 22,-3.1 -2,-0.3 2,-0.2 -0.952 35.9-125.4-126.1 136.1 46.7 28.3 -4.2 85 80 A L E + I 0 105A 0 -15,-3.1 -17,-2.1 -2,-0.4 -16,-0.6 -0.561 41.5 136.5 -87.1 143.8 46.3 26.1 -1.1 86 81 A G E -HI 67 104A 0 18,-1.7 18,-2.9 -19,-0.3 2,-0.3 -0.921 41.3-117.5-159.0-177.9 49.0 25.4 1.5 87 82 A T E +HI 66 103A 19 -21,-2.2 -21,-2.7 -2,-0.3 2,-0.3 -0.956 33.5 159.2-129.1 152.8 49.5 25.2 5.2 88 83 A D E - I 0 102A 0 14,-1.6 14,-2.2 -2,-0.3 2,-0.2 -0.967 46.8 -78.7-159.9 167.3 51.7 27.3 7.4 89 84 A L E - I 0 101A 60 -2,-0.3 -63,-2.8 12,-0.2 2,-0.4 -0.560 49.1-172.0 -73.9 136.8 52.2 28.4 11.0 90 85 A V E +DI 25 100A 1 10,-2.6 10,-2.3 -2,-0.2 2,-0.3 -0.999 12.2 169.2-136.4 133.5 49.7 31.0 12.1 91 86 A S E -D 24 0A 32 -67,-2.3 -67,-3.0 -2,-0.4 8,-0.1 -0.944 28.6-138.6-134.6 157.9 49.4 33.1 15.3 92 87 A I > - 0 0 5 4,-0.6 3,-2.6 6,-0.4 -69,-0.2 -0.945 14.4-157.6-115.6 103.2 47.3 36.1 16.3 93 88 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.807 96.7 34.4 -55.2 -34.0 49.6 38.4 18.3 94 89 A H T 3 S+ 0 0 88 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.002 119.1 65.2-107.4 27.9 46.7 40.1 20.1 95 90 A G S < S- 0 0 13 -3,-2.6 75,-0.0 1,-0.3 -89,-0.0 -0.207 102.8 -20.9-118.8-148.5 44.7 36.9 20.1 96 91 A P - 0 0 9 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.267 63.0-114.5 -65.3 150.6 45.2 33.5 21.9 97 92 A N S S+ 0 0 172 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.456 82.9 95.8 -84.4 62.8 48.7 32.6 23.1 98 93 A V - 0 0 41 -2,-1.9 -6,-0.4 -6,-0.2 2,-0.4 -0.904 60.2-143.5-141.4 168.1 49.0 29.7 20.7 99 94 A T - 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