==== 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 2ZJN . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.RANDAL,M.B.LAM,B.T.FAHR,M.J.ROMANOWSKI . 367 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16208.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 247 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 29.2 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 41 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 2 1 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 1 1 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 4 1 2 6 0 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 . 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 1 445 A G 0 0 71 0, 0.0 172,-1.5 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -98.6 82.9 22.0 47.5 2 446 A S - 0 0 97 170,-0.2 2,-0.6 171,-0.1 170,-0.1 -0.993 360.0-170.9-132.7 128.0 84.5 25.4 47.2 3 447 A F >> + 0 0 54 -2,-0.4 3,-0.9 1,-0.1 4,-0.7 -0.746 13.9 169.3-116.9 79.5 86.7 26.7 44.4 4 448 A V T 34 S+ 0 0 110 -2,-0.6 -1,-0.1 1,-0.2 3,-0.1 0.708 71.7 62.7 -68.8 -22.4 88.0 30.0 45.7 5 1 A E T 34 S+ 0 0 119 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.0 0.809 107.8 42.3 -69.9 -31.5 90.6 30.4 42.8 6 2 A M T X4 S+ 0 0 9 -3,-0.9 3,-1.0 159,-0.0 160,-0.7 0.517 87.2 110.3 -96.8 -9.3 87.8 30.6 40.2 7 3 A V T 3< S+ 0 0 50 -4,-0.7 158,-0.1 1,-0.3 -3,-0.0 -0.532 88.8 8.7 -72.4 131.5 85.4 32.9 42.2 8 4 A D T 3 S+ 0 0 84 -2,-0.3 -1,-0.3 148,-0.1 157,-0.2 0.840 84.6 134.6 66.1 38.6 85.1 36.4 40.7 9 5 A N < + 0 0 17 -3,-1.0 12,-0.6 83,-0.1 2,-0.4 0.460 48.3 85.7 -91.8 -3.3 87.1 35.4 37.5 10 6 A L E +AB 20 164A 0 154,-2.5 154,-1.4 10,-0.1 2,-0.3 -0.847 51.3 176.0-105.5 135.2 84.7 37.2 35.2 11 7 A R E +AB 19 163A 106 8,-2.2 8,-3.2 -2,-0.4 2,-0.3 -0.912 13.1 136.6-128.0 159.0 84.7 40.8 34.2 12 8 A G E -AB 18 162A 5 150,-1.8 150,-2.7 -2,-0.3 2,-0.4 -0.978 43.5-101.2-174.3-175.6 82.6 42.8 31.8 13 9 A K > - 0 0 102 4,-0.7 3,-3.5 -2,-0.3 4,-0.2 -0.994 56.2 -81.4-129.7 140.5 80.6 46.0 30.9 14 10 A S T 3 S+ 0 0 56 -2,-0.4 210,-0.0 1,-0.3 145,-0.0 -0.117 117.9 2.3 -44.2 109.4 76.8 46.2 31.0 15 11 A G T 3 S+ 0 0 37 209,-0.1 -1,-0.3 208,-0.1 209,-0.2 0.402 110.9 91.8 93.0 0.2 75.6 44.7 27.7 16 12 A Q S < S- 0 0 62 -3,-3.5 -2,-0.1 1,-0.2 97,-0.1 0.146 89.8-114.5-112.8 16.8 79.0 43.7 26.4 17 13 A G - 0 0 22 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.207 32.4 -73.3 73.6 166.0 79.2 40.1 27.8 18 14 A Y E -A 12 0A 9 17,-0.4 17,-3.2 203,-0.4 2,-0.3 -0.827 44.4-164.2-102.0 134.2 81.4 38.5 30.4 19 15 A Y E -AC 11 34A 33 -8,-3.2 -8,-2.2 -2,-0.4 2,-0.3 -0.904 5.4-156.6-120.4 150.3 85.0 37.7 29.7 20 16 A V E -AC 10 33A 2 13,-3.1 13,-2.9 -2,-0.3 2,-0.3 -0.898 28.9-105.4-119.8 148.9 87.5 35.4 31.5 21 17 A E E - C 0 32A 65 -12,-0.6 71,-0.4 -2,-0.3 2,-0.3 -0.582 43.7-179.2 -74.4 131.8 91.4 35.6 31.4 22 18 A M E - C 0 31A 0 9,-3.0 9,-2.7 -2,-0.3 2,-0.4 -0.970 21.9-138.8-135.0 150.5 93.0 32.8 29.3 23 19 A T E -DC 89 30A 18 66,-3.1 66,-1.6 -2,-0.3 2,-0.4 -0.873 19.2-174.1-105.3 137.7 96.5 31.8 28.3 24 20 A V E > -DC 88 29A 0 5,-0.9 5,-1.0 -2,-0.4 64,-0.2 -1.000 44.3 -5.4-133.6 134.8 97.5 30.7 24.8 25 21 A G T 5S- 0 0 4 62,-1.8 4,-0.2 -2,-0.4 36,-0.1 0.056 89.5 -45.2 81.8 172.5 100.8 29.3 23.5 26 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.2 -3,-0.0 37,-0.3 -0.988 129.0 32.0-127.0 119.9 104.2 28.6 24.9 27 23 A P T 5S- 0 0 94 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.617 120.8 -95.9 -66.0 162.3 105.3 30.8 26.6 28 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.139 33.2-160.1 -52.8 136.8 101.8 32.0 27.8 29 25 A Q E < -C 24 0A 28 -5,-1.0 -5,-0.9 -4,-0.2 2,-0.1 -0.930 17.9-137.8-121.1 105.0 100.1 34.8 26.0 30 26 A T E +C 23 0A 58 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.384 30.7 166.9 -67.4 129.6 97.4 36.4 28.2 31 27 A L E -C 22 0A 2 -9,-2.7 -9,-3.0 -2,-0.1 2,-0.5 -0.993 36.0-124.1-140.5 146.8 94.1 37.3 26.5 32 28 A N E -C 21 0A 17 -2,-0.3 87,-3.3 -11,-0.2 88,-1.1 -0.833 34.7-167.4 -90.5 126.0 90.6 38.3 27.7 33 29 A I E -Ce 20 120A 0 -13,-2.9 -13,-3.1 -2,-0.5 88,-0.3 -0.957 19.2-118.5-128.1 128.1 88.0 35.9 26.2 34 30 A L E -Ce 19 121A 23 86,-2.5 88,-2.8 -2,-0.4 2,-0.7 -0.290 21.0-131.8 -64.6 143.0 84.2 36.1 26.1 35 31 A V E + e 0 122A 4 -17,-3.2 2,-0.5 86,-0.2 -17,-0.4 -0.866 36.0 170.9-100.9 107.2 82.1 33.4 27.9 36 32 A D E > + e 0 123A 20 86,-2.0 88,-3.1 -2,-0.7 3,-0.6 -0.940 28.0 176.9-131.5 111.5 79.5 32.3 25.4 37 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.452 82.7 67.4 -87.3 -2.1 77.1 29.3 25.9 38 34 A G T 3 S+ 0 0 14 152,-0.1 2,-0.3 87,-0.1 -1,-0.2 0.377 101.6 45.0 -99.4 0.9 75.4 30.1 22.6 39 35 A S < - 0 0 14 -3,-0.6 86,-2.9 83,-0.2 85,-0.1 -0.863 61.9-150.9-134.9 173.3 78.4 29.3 20.3 40 36 A S + 0 0 1 89,-0.3 2,-0.4 -2,-0.3 99,-0.3 0.383 60.1 99.4-128.7 0.2 80.9 26.4 20.1 41 37 A N - 0 0 10 88,-0.1 82,-1.3 97,-0.1 2,-0.8 -0.771 57.5-146.4 -99.6 136.1 84.1 28.0 18.7 42 38 A F E +F 122 0A 9 -2,-0.4 61,-2.2 80,-0.2 2,-0.4 -0.884 37.7 164.5 -94.0 107.3 87.2 29.1 20.5 43 39 A A E -Fg 121 103A 0 78,-2.2 78,-3.2 -2,-0.8 2,-0.3 -0.981 14.0-177.7-133.6 139.6 88.4 32.1 18.4 44 40 A V E -Fg 120 104A 0 59,-2.0 61,-3.4 -2,-0.4 76,-0.2 -0.918 36.2 -92.5-134.9 156.3 90.9 34.9 19.1 45 41 A G E + g 0 105A 1 74,-2.5 11,-4.0 -2,-0.3 61,-0.1 -0.520 40.6 167.1 -66.0 131.5 92.3 38.0 17.5 46 42 A A + 0 0 15 59,-2.2 12,-0.2 9,-0.3 60,-0.2 0.433 57.3 61.4-125.4 -10.0 95.5 37.2 15.6 47 43 A A S S- 0 0 35 58,-0.7 2,-2.8 10,-0.1 5,-0.1 -0.914 96.0 -97.9-122.1 149.6 96.1 40.4 13.6 48 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 58,-0.0 -0.316 50.0 177.7 -70.8 67.7 96.6 44.0 14.9 49 45 A H > - 0 0 60 -2,-2.8 3,-1.4 1,-0.1 58,-0.0 -0.424 38.3-118.8 -64.0 142.6 93.0 45.2 14.6 50 46 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.798 110.6 53.9 -56.3 -32.4 92.7 48.9 15.9 51 47 A F T 3 S+ 0 0 70 63,-0.1 64,-0.3 61,-0.0 2,-0.3 0.627 89.6 97.7 -79.4 -14.6 90.1 47.9 18.6 52 48 A L < - 0 0 21 -3,-1.4 3,-0.1 1,-0.2 67,-0.1 -0.576 53.0-164.6 -85.0 134.8 92.4 45.2 20.2 53 49 A H S S- 0 0 122 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.904 83.6 -4.2 -72.9 -48.1 94.5 45.8 23.2 54 50 A R - 0 0 81 -22,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.849 67.2-156.7-136.6 174.7 96.4 42.6 22.4 55 51 A Y - 0 0 76 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.988 33.2 -91.4-154.1 154.3 96.3 39.7 19.9 56 52 A Y - 0 0 1 -11,-4.0 2,-0.8 -2,-0.3 -31,-0.1 -0.567 35.5-160.9 -71.8 116.0 97.4 36.1 19.6 57 53 A Q > - 0 0 62 -2,-0.5 3,-1.8 1,-0.2 4,-0.2 -0.834 7.2-171.8-105.6 95.9 100.9 36.0 18.0 58 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.3 1,-0.3 6,-0.2 0.756 80.2 66.4 -59.3 -29.4 101.4 32.5 16.6 59 55 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.668 97.1 55.3 -67.2 -18.9 105.1 33.2 15.8 60 56 A L G < S+ 0 0 92 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.442 91.8 87.7 -92.9 -2.8 105.9 33.4 19.5 61 57 A S X - 0 0 12 -3,-1.3 3,-0.7 -4,-0.2 -36,-0.1 -0.886 50.2-174.4-106.1 116.5 104.4 30.0 20.3 62 58 A S T 3 S+ 0 0 105 -36,-2.2 -1,-0.1 -2,-0.6 -4,-0.0 0.750 88.7 55.4 -72.4 -26.2 106.7 26.9 20.0 63 59 A T T 3 S+ 0 0 32 -37,-0.3 2,-0.2 24,-0.1 -1,-0.2 0.304 79.9 120.5 -94.3 7.6 103.7 24.6 20.7 64 60 A Y < - 0 0 46 -3,-0.7 2,-0.4 -6,-0.2 22,-0.2 -0.537 42.6-167.9 -71.9 135.6 101.6 26.0 17.9 65 61 A R E -H 85 0A 156 20,-2.6 20,-2.7 -2,-0.2 2,-0.3 -0.992 16.4-133.7-128.2 124.2 100.5 23.5 15.2 66 62 A D E -H 84 0A 85 -2,-0.4 18,-0.2 18,-0.2 17,-0.0 -0.559 12.7-168.3 -76.7 133.8 99.0 24.6 11.9 67 63 A L E - 0 0 79 16,-1.9 17,-0.2 -2,-0.3 -1,-0.1 0.497 30.9-136.0 -96.6 -7.4 95.8 22.7 10.8 68 64 A R E + 0 0 225 15,-0.6 2,-0.3 1,-0.2 16,-0.1 0.922 62.7 117.1 52.3 54.0 96.0 24.3 7.3 69 65 A K E - 0 0 100 14,-0.5 14,-3.2 2,-0.0 2,-0.3 -0.994 55.8-135.9-152.9 141.2 92.3 25.0 7.2 70 66 A G E -H 82 0A 54 -2,-0.3 2,-0.4 12,-0.2 12,-0.2 -0.739 14.7-162.6-102.0 149.5 90.0 28.1 7.0 71 67 A V E -H 81 0A 2 10,-1.9 10,-2.3 -2,-0.3 2,-0.4 -0.998 2.7-162.9-135.7 132.1 86.9 28.8 9.0 72 68 A Y E +H 80 0A 119 -2,-0.4 8,-0.2 8,-0.2 -2,-0.0 -0.960 8.1 178.7-116.2 130.3 84.1 31.3 8.4 73 69 A V E -H 79 0A 9 6,-2.7 6,-2.9 -2,-0.4 2,-0.2 -0.929 8.6-166.8-133.2 108.3 81.6 32.4 11.1 74 70 A P - 0 0 74 0, 0.0 2,-0.3 0, 0.0 -2,-0.0 -0.614 4.5-167.5 -91.4 154.5 78.9 35.0 10.3 75 71 A Y 0 0 102 -2,-0.2 36,-0.0 1,-0.2 -2,-0.0 -0.853 360.0 360.0-133.6 169.4 76.7 36.9 12.8 76 72 A T 0 0 199 -2,-0.3 -1,-0.2 2,-0.0 0, 0.0 0.357 360.0 360.0 -92.7 360.0 73.5 39.1 12.8 77 ! 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 78 75 A K 0 0 42 0, 0.0 31,-3.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 142.2 81.2 38.1 10.7 79 76 A W E -HI 73 108A 2 -6,-2.9 -6,-2.7 29,-0.3 2,-0.4 -0.947 360.0-160.9-128.1 157.2 84.8 36.8 11.3 80 77 A E E +HI 72 107A 86 27,-3.2 27,-2.0 -2,-0.3 26,-1.7 -1.000 21.8 162.0-136.3 134.0 87.2 34.7 9.2 81 78 A G E -HI 71 105A 4 -10,-2.3 -10,-1.9 -2,-0.4 2,-0.5 -0.816 37.3-102.8-145.0-179.1 90.2 32.9 10.6 82 79 A E E -HI 70 104A 87 22,-2.0 22,-2.2 -2,-0.2 -12,-0.2 -0.955 37.8-127.3-116.7 128.3 92.9 30.2 10.2 83 80 A L E + I 0 103A 2 -14,-3.2 -16,-1.9 -2,-0.5 -15,-0.6 -0.461 42.6 133.3 -81.9 144.2 92.7 26.9 12.2 84 81 A G E -HI 66 102A 1 18,-1.4 18,-3.3 -18,-0.2 2,-0.3 -0.959 41.8-113.5-168.1 176.2 95.4 25.5 14.4 85 82 A T E +HI 65 101A 19 -20,-2.7 -20,-2.6 -2,-0.3 2,-0.3 -0.930 34.3 152.7-125.8 154.0 96.1 23.9 17.8 86 83 A D E - 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