==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JUN-12 4B05 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.JEPPSSON,S.EKETJALL,J.JANSON,S.KARLSTROM,S.GUSTAVSSON,L.L. . 371 5 3 1 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16357.0 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 . 109 29.4 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 . 4 1.1 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 . 45 12.1 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 . 27 7.3 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 3 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 1 498 A K 0 0 182 0, 0.0 96,-0.2 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 161.3 -21.9 -4.7 -31.8 2 499 A G + 0 0 22 1,-0.4 2,-0.1 93,-0.3 95,-0.1 0.185 360.0 123.4 95.7 -14.5 -20.7 -1.5 -30.3 3 500 A S S >> S- 0 0 58 1,-0.1 3,-0.8 93,-0.1 4,-0.6 -0.492 77.5-114.1 -76.9 150.9 -22.8 -1.9 -27.1 4 501 A F H >> S+ 0 0 82 1,-0.2 4,-0.9 2,-0.2 3,-0.9 0.808 117.8 61.9 -54.0 -30.6 -21.1 -1.9 -23.7 5 502 A V H >4 S+ 0 0 107 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.898 102.2 49.1 -60.3 -47.4 -22.2 -5.6 -23.4 6 1 A E H <4 S+ 0 0 108 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.530 108.3 56.4 -72.0 -8.9 -20.0 -6.5 -26.5 7 2 A M H X< S+ 0 0 2 -3,-0.9 3,-1.5 -4,-0.6 159,-0.6 0.645 80.4 109.5 -93.4 -22.8 -17.1 -4.6 -24.9 8 3 A V T << S+ 0 0 40 -4,-0.9 157,-0.1 -3,-0.7 -3,-0.0 -0.285 88.6 10.1 -56.6 137.0 -17.2 -6.7 -21.6 9 4 A D T 3 S+ 0 0 121 149,-0.1 -1,-0.2 1,-0.1 156,-0.2 0.709 83.5 134.5 63.7 26.6 -14.1 -9.0 -21.4 10 5 A N < + 0 0 17 -3,-1.5 12,-0.6 84,-0.1 2,-0.3 0.462 53.4 80.0 -82.1 -2.9 -12.3 -7.3 -24.4 11 6 A L E +AB 21 164A 3 153,-2.4 153,-1.2 10,-0.1 2,-0.3 -0.832 53.6 175.7-106.1 149.6 -9.0 -7.2 -22.4 12 7 A R E +A 20 0A 155 8,-1.9 8,-3.1 -2,-0.3 2,-0.3 -0.876 9.4 164.1-135.5 168.5 -6.4 -10.0 -21.9 13 8 A G E -A 19 0A 32 -2,-0.3 2,-0.4 6,-0.2 6,-0.2 -0.992 38.7-119.2-175.2 170.8 -3.0 -10.1 -20.2 14 9 A K > - 0 0 106 4,-0.9 3,-2.8 -2,-0.3 4,-0.3 -0.992 56.7 -95.5-119.5 123.9 -0.1 -11.8 -18.6 15 10 A S T 3 S+ 0 0 57 -2,-0.4 287,-0.1 1,-0.3 209,-0.0 -0.182 110.8 7.7 -45.0 126.7 0.5 -10.8 -14.9 16 11 A G T 3 S+ 0 0 28 208,-0.1 -1,-0.3 1,-0.1 208,-0.2 0.371 114.7 86.5 76.7 -0.4 3.0 -8.0 -14.7 17 12 A Q S < S- 0 0 41 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.323 95.2-107.9-114.3 11.0 3.0 -7.7 -18.5 18 13 A G - 0 0 13 -4,-0.3 -4,-0.9 17,-0.1 2,-0.4 -0.033 29.8 -80.6 88.7 170.3 0.1 -5.3 -19.0 19 14 A Y E -A 13 0A 16 17,-0.4 17,-2.9 202,-0.3 2,-0.3 -0.892 44.9-161.9-111.3 136.2 -3.4 -5.5 -20.3 20 15 A Y E -AC 12 35A 9 -8,-3.1 -8,-1.9 -2,-0.4 2,-0.3 -0.913 12.4-156.9-127.6 154.9 -4.1 -5.5 -24.0 21 16 A V E -AC 11 34A 0 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.915 30.4-110.9-121.1 146.5 -7.0 -4.9 -26.4 22 17 A E E + C 0 33A 67 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.596 44.4 172.4 -79.0 135.8 -7.3 -6.2 -30.0 23 18 A M E - C 0 32A 0 9,-2.8 9,-2.8 -2,-0.3 2,-0.4 -0.917 25.2-137.0-135.9 164.8 -7.1 -3.4 -32.6 24 19 A T E -DC 91 31A 16 67,-2.5 67,-1.8 -2,-0.3 2,-0.4 -0.979 16.0-169.4-125.4 140.7 -6.9 -3.1 -36.4 25 20 A V E > +DC 90 30A 0 5,-1.8 5,-2.1 -2,-0.4 65,-0.2 -0.985 47.4 1.6-127.8 138.7 -4.6 -0.7 -38.3 26 21 A G T 5S- 0 0 6 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.080 88.8 -51.0 83.7 178.8 -4.7 0.1 -42.0 27 22 A S T 5S+ 0 0 45 2,-0.1 36,-1.9 1,-0.1 37,-0.5 -0.956 129.5 34.9-138.4 113.8 -6.8 -0.8 -45.0 28 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.573 120.6-104.3 -67.3 155.4 -7.2 -3.8 -45.4 29 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.331 29.2-155.6 -64.3 134.6 -7.3 -4.2 -41.6 30 25 A Q E < -C 25 0A 29 -5,-2.1 -5,-1.8 -2,-0.1 2,-0.3 -0.941 18.2-133.5-108.4 115.5 -4.2 -5.7 -39.8 31 26 A T E +C 24 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.552 33.5 166.0 -74.4 131.2 -5.0 -7.3 -36.5 32 27 A L E -C 23 0A 2 -9,-2.8 -9,-2.8 -2,-0.3 2,-0.5 -0.990 36.3-125.0-142.3 149.7 -2.7 -6.4 -33.5 33 28 A N E -C 22 0A 12 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.842 33.0-161.6 -93.5 129.5 -2.8 -6.7 -29.8 34 29 A I E -Ce 21 122A 0 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.2 -0.960 17.7-125.1-123.7 123.2 -2.3 -3.3 -28.1 35 30 A L E -Ce 20 123A 10 87,-2.9 89,-3.5 -2,-0.5 2,-0.7 -0.408 25.7-130.2 -62.1 128.6 -1.3 -2.6 -24.5 36 31 A V E - e 0 124A 0 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.752 33.9-178.1 -85.6 112.4 -3.8 -0.2 -22.8 37 32 A D E > + e 0 125A 16 87,-2.6 89,-2.8 -2,-0.7 3,-1.0 -0.866 28.8 173.5-127.8 102.1 -1.7 2.6 -21.3 38 33 A T T 3 S+ 0 0 0 -2,-0.5 153,-0.5 1,-0.2 181,-0.2 0.528 81.2 69.2 -77.7 -5.5 -3.1 5.5 -19.3 39 34 A G T 3 S+ 0 0 13 151,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.299 101.9 37.3 -96.1 5.0 0.5 6.5 -18.5 40 35 A S < - 0 0 31 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.912 61.9-144.2-148.7 172.5 1.5 7.7 -22.1 41 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.245 64.0 97.2-131.4 12.8 -0.2 9.5 -25.0 42 37 A N - 0 0 13 98,-0.1 83,-1.6 89,-0.1 2,-0.8 -0.862 61.0-143.4-105.4 142.2 1.3 7.9 -28.2 43 38 A F E +F 124 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.925 39.2 171.0 -95.8 107.1 -0.3 5.1 -30.3 44 39 A A E -Fg 123 105A 2 79,-2.2 79,-3.2 -2,-0.8 2,-0.4 -0.997 10.9-175.5-128.9 126.4 2.9 3.3 -31.2 45 40 A V E -Fg 122 106A 0 60,-2.7 62,-3.1 -2,-0.4 77,-0.3 -0.985 35.7-101.3-128.8 142.9 3.1 -0.1 -32.9 46 41 A G E + g 0 107A 0 75,-3.2 11,-2.7 -2,-0.4 62,-0.2 -0.307 40.6 174.1 -53.6 128.3 5.8 -2.6 -33.9 47 42 A A + 0 0 11 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.136 58.0 43.5-131.9 23.0 6.4 -2.0 -37.6 48 43 A A S S- 0 0 30 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.962 99.3 -74.0-160.4 152.6 9.4 -4.2 -38.3 49 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.203 50.2 172.7 -56.7 147.8 10.4 -7.8 -37.3 50 45 A H > - 0 0 58 3,-0.4 3,-1.4 -4,-0.1 59,-0.0 -0.969 42.8-117.7-151.2 145.1 11.5 -8.4 -33.7 51 46 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.812 117.8 44.4 -56.0 -30.3 12.3 -11.6 -31.8 52 47 A F T 3 S+ 0 0 85 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.532 95.4 95.8 -91.5 -5.2 9.5 -10.9 -29.3 53 48 A L < - 0 0 21 -3,-1.4 -3,-0.4 1,-0.1 3,-0.1 -0.761 48.7-171.8 -93.3 122.4 6.9 -9.8 -32.0 54 49 A H S S- 0 0 129 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.853 80.5 -8.2 -72.9 -36.6 4.4 -12.4 -33.3 55 50 A R - 0 0 91 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.887 68.2-157.0-151.6 169.7 3.3 -9.9 -36.0 56 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.984 33.4 -85.2-155.6 158.8 3.8 -6.2 -36.9 57 52 A Y - 0 0 0 -11,-2.7 2,-0.7 -2,-0.3 -31,-0.1 -0.501 34.7-160.0 -69.9 122.0 2.2 -3.3 -38.8 58 53 A Q > - 0 0 63 -2,-0.3 3,-1.3 1,-0.1 4,-0.2 -0.896 7.2-173.9-108.6 96.6 3.2 -3.4 -42.6 59 54 A R G > S+ 0 0 42 -2,-0.7 3,-1.8 1,-0.2 6,-0.3 0.815 79.1 65.8 -60.3 -34.8 2.6 0.1 -43.9 60 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.662 98.9 54.7 -62.3 -18.8 3.3 -1.0 -47.6 61 56 A L G < S+ 0 0 99 -3,-1.3 2,-0.6 1,-0.1 -1,-0.3 0.474 93.8 83.4 -92.9 -5.3 0.1 -3.1 -47.4 62 57 A S X - 0 0 10 -3,-1.8 3,-0.5 -4,-0.2 -36,-0.1 -0.905 51.9-173.3-107.7 117.0 -2.1 -0.2 -46.3 63 58 A S T 3 S+ 0 0 107 -36,-1.9 -1,-0.1 -2,-0.6 -4,-0.0 0.705 89.4 58.3 -74.4 -23.4 -3.6 2.1 -49.0 64 59 A T T 3 S+ 0 0 29 -37,-0.5 -1,-0.2 25,-0.1 23,-0.1 0.601 80.3 114.4 -84.2 -12.7 -5.0 4.4 -46.3 65 60 A Y < - 0 0 43 -3,-0.5 2,-0.4 -6,-0.3 23,-0.2 -0.346 46.8-168.3 -59.6 133.9 -1.5 5.0 -44.7 66 61 A R E -H 87 0A 152 21,-2.5 21,-2.3 -2,-0.1 2,-0.3 -0.989 16.4-135.8-127.8 122.8 -0.2 8.6 -45.0 67 62 A D E -H 86 0A 72 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.576 8.4-162.4 -75.9 127.2 3.4 9.3 -44.1 68 63 A L E - 0 0 55 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.424 32.4-130.1 -89.0 -1.9 3.9 12.4 -41.9 69 64 A R E + 0 0 223 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.932 68.1 120.4 52.1 52.3 7.6 12.7 -42.9 70 65 A K E - 0 0 104 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.946 54.3-142.5-153.2 125.2 8.5 12.9 -39.2 71 66 A G E -H 84 0A 47 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.464 9.4-157.9 -82.4 157.1 10.7 10.8 -36.9 72 67 A V E -H 83 0A 6 11,-2.1 11,-2.7 -2,-0.2 2,-0.5 -0.985 5.8-172.0-141.7 124.0 10.0 10.1 -33.3 73 68 A Y E -H 82 0A 119 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.987 3.3-175.0-122.6 115.2 12.7 9.0 -30.7 74 69 A V E +H 81 0A 13 7,-3.2 7,-1.1 -2,-0.5 2,-0.3 -0.704 6.7 173.0-118.9 82.6 11.5 7.9 -27.3 75 70 A P E H 80 0A 56 0, 0.0 5,-0.2 0, 0.0 -2,-0.1 -0.671 360.0 360.0 -82.8 138.8 14.2 7.1 -24.7 76 71 A Y 0 0 105 3,-2.9 3,-1.6 -2,-0.3 -2,-0.0 -0.873 360.0 360.0-143.1 360.0 12.8 6.4 -21.2 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 73 A Q 0 0 158 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -6.8 14.3 1.6 -18.6 79 74 A G - 0 0 9 -3,-1.6 -3,-2.9 2,-0.0 2,-0.3 -0.964 360.0-112.9 171.0-155.6 14.6 1.4 -22.4 80 75 A K E -HI 75 111A 64 31,-2.6 31,-3.0 -2,-0.3 2,-0.3 -0.988 8.8-161.6-165.2 164.1 13.6 3.1 -25.7 81 76 A W E -HI 74 110A 16 -7,-1.1 -7,-3.2 -2,-0.3 2,-0.3 -0.968 12.9-177.7-148.4 147.5 11.6 3.0 -28.9 82 77 A E E +HI 73 109A 61 27,-2.6 26,-2.0 -2,-0.3 27,-1.7 -0.982 18.0 121.3-146.1 154.1 12.0 5.0 -32.2 83 78 A G E -HI 72 107A 9 -11,-2.7 -11,-2.1 -2,-0.3 2,-0.4 -0.894 49.8 -63.3-175.8-153.5 10.2 5.2 -35.4 84 79 A E E -HI 71 106A 77 22,-1.9 22,-3.1 -2,-0.3 2,-0.3 -0.970 38.4-126.4-129.2 143.0 8.3 7.2 -38.0 85 80 A L E + I 0 105A 3 -15,-3.1 -17,-2.2 -2,-0.4 -15,-0.5 -0.622 39.9 136.6 -92.1 148.5 5.0 9.0 -37.8 86 81 A G E -HI 67 104A 0 18,-1.6 18,-3.0 -19,-0.3 2,-0.3 -0.904 41.3-111.9-166.0-176.8 2.0 8.7 -40.0 87 82 A T E +HI 66 103A 20 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.942 35.1 155.8-130.4 153.1 -1.8 8.4 -40.0 88 83 A D E - I 0 102A 0 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.964 46.9 -72.6-162.4 175.4 -4.1 5.4 -40.8 89 84 A L E - 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I 0 90A 3 -10,-2.6 -10,-2.9 -2,-0.4 2,-0.5 -0.936 30.0-120.6-130.3 157.1 -11.2 6.6 -37.2 101 96 A R E + I 0 89A 86 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.844 47.2 169.3 -94.4 129.6 -8.2 8.1 -38.8 102 97 A A E - I 0 88A 3 -14,-2.6 -14,-1.9 -2,-0.5 2,-0.1 -0.959 39.5 -95.8-141.1 157.6 -5.5 8.4 -36.1 103 98 A N E - I 0 87A 29 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.456 40.3-169.3 -68.2 144.5 -1.8 9.2 -35.7 104 99 A I E - I 0 86A 0 -18,-3.0 -18,-1.6 -2,-0.1 2,-0.7 -0.984 17.4-149.9-141.3 128.1 0.4 6.1 -35.6 105 100 A A E -gI 44 85A 1 -62,-2.5 -60,-2.7 -2,-0.4 2,-0.8 -0.877 18.0-147.3 -96.4 112.0 4.1 5.9 -34.6 106 101 A A E -gI 45 84A 0 -22,-3.1 -22,-1.9 -2,-0.7 2,-0.6 -0.794 13.8-139.7 -85.2 108.7 5.5 3.0 -36.6 107 102 A I E +gI 46 83A 5 -62,-3.1 -60,-2.6 -2,-0.8 -24,-0.3 -0.688 33.3 164.5 -76.4 116.3 8.2 1.5 -34.2 108 103 A T E + 0 0 62 -26,-2.0 2,-0.3 -2,-0.6 -25,-0.2 0.613 67.9 21.6-106.8 -18.8 11.3 0.5 -36.4 109 104 A E E + I 0 82A 122 -27,-1.7 -27,-2.6 2,-0.0 -1,-0.3 -0.983 69.4 168.6-149.6 140.5 13.9 0.2 -33.6 110 105 A S E - 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