==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-JUN-12 4B00 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.M.SWAHN,K.KOLMODIN,S.KARLSTROM,S.VON BERG,P.SODERMAN,J.HOL . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 68.0 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 . 114 30.4 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 . 3 0.8 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 . 42 11.2 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 . 29 7.7 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 . 4 3 2 3 3 4 0 0 1 0 0 1 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 1 499 A G 0 0 60 0, 0.0 95,-0.2 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 35.5 -20.9 -2.3 -30.2 2 500 A S >> - 0 0 65 93,-0.1 4,-0.7 1,-0.1 3,-0.6 -0.162 360.0-105.1 -67.7 163.6 -22.9 -2.4 -26.9 3 501 A F H >> S+ 0 0 75 1,-0.2 4,-0.9 2,-0.2 3,-0.8 0.848 120.8 57.4 -61.8 -36.4 -21.2 -2.5 -23.4 4 502 A V H 34 S+ 0 0 115 1,-0.3 3,-0.3 2,-0.2 -1,-0.2 0.838 106.2 51.2 -63.4 -29.7 -22.1 -6.2 -22.9 5 1 A E H <4 S+ 0 0 126 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.2 0.646 109.1 52.1 -78.0 -20.2 -20.2 -6.9 -26.2 6 2 A M H X< S+ 0 0 2 -3,-0.8 3,-1.1 -4,-0.7 160,-0.6 0.571 85.1 107.5 -92.5 -15.9 -17.2 -4.9 -24.8 7 3 A V T 3< S+ 0 0 39 -4,-0.9 158,-0.1 -3,-0.3 -3,-0.0 -0.391 85.7 15.0 -64.9 142.7 -17.1 -6.9 -21.5 8 4 A D T 3 S+ 0 0 120 149,-0.1 -1,-0.2 1,-0.1 157,-0.2 0.730 83.0 134.8 62.8 30.5 -14.1 -9.3 -21.3 9 5 A N < + 0 0 18 -3,-1.1 12,-0.6 84,-0.1 2,-0.3 0.437 51.4 78.4 -87.4 0.6 -12.3 -7.6 -24.1 10 6 A L E -AB 20 164A 4 154,-2.6 154,-1.0 10,-0.1 2,-0.3 -0.862 53.9-178.7-111.5 150.6 -9.0 -7.5 -22.3 11 7 A R E +A 19 0A 159 8,-1.9 8,-2.6 -2,-0.3 2,-0.2 -0.844 37.8 56.6-132.1 167.9 -6.3 -10.2 -21.7 12 8 A G E -A 18 0A 31 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.624 66.0 -91.3 110.0-166.5 -3.0 -10.3 -19.9 13 9 A K E >> -A 17 0A 64 4,-1.2 4,-2.2 -2,-0.2 3,-0.6 -0.938 33.0 -97.2-146.4 168.4 -1.8 -9.7 -16.3 14 10 A S T 34 S+ 0 0 10 -2,-0.3 313,-0.2 1,-0.2 314,-0.1 0.831 117.1 53.7 -56.0 -41.2 -0.3 -7.0 -14.1 15 11 A G T 34 S+ 0 0 24 1,-0.2 -1,-0.2 285,-0.2 209,-0.2 0.805 124.9 20.0 -66.5 -33.7 3.3 -8.1 -14.7 16 12 A Q T <4 S- 0 0 69 -3,-0.6 -2,-0.2 1,-0.2 -1,-0.2 0.462 116.9 -98.3-117.4 -6.1 3.3 -8.0 -18.5 17 13 A G E < -A 13 0A 10 -4,-2.2 -4,-1.2 17,-0.0 2,-0.4 -0.056 25.2 -91.1 105.8 155.2 0.3 -5.7 -19.2 18 14 A Y E -A 12 0A 2 203,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.876 45.8-168.8-101.6 136.9 -3.3 -5.8 -20.2 19 15 A Y E -AC 11 34A 14 -8,-2.6 -8,-1.9 -2,-0.4 2,-0.3 -0.927 16.0-154.3-133.9 153.6 -4.1 -5.7 -23.9 20 16 A V E -AC 10 33A 0 13,-2.6 13,-2.8 -2,-0.3 2,-0.3 -0.906 29.6-110.2-120.2 146.3 -7.0 -5.2 -26.3 21 17 A E E + C 0 32A 65 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.609 45.0 168.2 -76.1 135.9 -7.4 -6.4 -29.8 22 18 A M E - C 0 31A 1 9,-2.7 9,-2.9 -2,-0.3 2,-0.4 -0.939 26.1-137.4-138.6 163.8 -7.3 -3.7 -32.4 23 19 A T E -DC 90 30A 14 67,-2.5 67,-2.0 -2,-0.3 2,-0.3 -0.967 15.2-171.3-123.7 143.8 -7.0 -3.4 -36.2 24 20 A V E > +DC 89 29A 2 5,-1.9 5,-1.9 -2,-0.4 65,-0.2 -0.985 49.0 7.4-129.7 141.7 -4.8 -1.0 -38.2 25 21 A G T 5S- 0 0 3 63,-1.8 4,-0.1 -2,-0.3 36,-0.1 -0.099 89.4 -51.4 84.1 177.9 -4.8 -0.4 -42.0 26 22 A S T 5S+ 0 0 30 2,-0.2 36,-1.8 1,-0.1 37,-0.4 -0.975 128.9 33.5-138.6 117.8 -6.9 -1.6 -44.9 27 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.611 121.3-104.8 -59.6 154.4 -7.5 -4.6 -45.2 28 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.290 28.6-153.3 -63.1 137.5 -7.4 -4.7 -41.4 29 25 A Q E < -C 24 0A 29 -5,-1.9 -5,-1.9 -4,-0.1 2,-0.3 -0.969 17.2-137.0-110.3 118.4 -4.3 -6.1 -39.7 30 26 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.616 30.6 168.8 -76.5 132.8 -5.2 -7.5 -36.3 31 27 A L E -C 22 0A 3 -9,-2.9 -9,-2.7 -2,-0.3 2,-0.4 -0.985 35.9-121.4-141.8 152.0 -2.8 -6.7 -33.4 32 28 A N E -C 21 0A 15 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.812 35.1-162.7 -91.9 130.1 -2.8 -7.0 -29.6 33 29 A I E -Ce 20 121A 1 -13,-2.8 -13,-2.6 -2,-0.4 89,-0.2 -0.973 18.5-123.6-127.5 123.3 -2.3 -3.6 -28.0 34 30 A L E -Ce 19 122A 10 87,-2.7 89,-3.1 -2,-0.4 2,-0.8 -0.367 24.5-130.6 -60.5 128.7 -1.3 -2.7 -24.4 35 31 A V E - e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.784 35.0-178.9 -85.4 108.1 -4.0 -0.4 -22.7 36 32 A D E > + e 0 124A 16 87,-2.3 89,-3.0 -2,-0.8 3,-0.9 -0.862 26.9 174.0-121.6 102.0 -1.7 2.4 -21.3 37 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.490 80.5 67.5 -79.7 -2.0 -3.2 5.3 -19.3 38 34 A G T 3 S+ 0 0 13 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.287 101.3 41.1-101.9 8.8 0.4 6.5 -18.6 39 35 A S < - 0 0 33 -3,-0.9 87,-2.9 84,-0.1 92,-0.1 -0.916 62.0-146.7-148.0 168.3 1.4 7.5 -22.1 40 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.308 63.3 94.2-128.4 7.7 -0.2 9.3 -25.1 41 37 A N - 0 0 11 89,-0.1 83,-1.6 98,-0.1 2,-0.9 -0.822 64.2-139.7-102.8 148.7 1.1 7.8 -28.3 42 38 A F E +F 123 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.5 -0.919 39.6 174.9 -99.2 98.1 -0.4 5.0 -30.3 43 39 A A E -Fg 122 104A 3 79,-2.0 79,-3.2 -2,-0.9 2,-0.4 -0.983 7.1-177.3-115.1 122.5 2.9 3.2 -31.0 44 40 A V E -Fg 121 105A 0 60,-2.7 62,-3.0 -2,-0.5 77,-0.3 -0.969 34.8-105.0-126.1 138.4 3.0 -0.1 -32.8 45 41 A G E + g 0 106A 0 75,-3.1 11,-2.7 -2,-0.4 62,-0.2 -0.341 39.9 171.3 -54.6 126.1 5.8 -2.5 -33.8 46 42 A A + 0 0 13 60,-2.7 12,-0.2 9,-0.2 61,-0.1 0.164 58.6 49.5-131.5 19.6 6.3 -2.1 -37.6 47 43 A A S S- 0 0 27 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.968 98.4 -81.6-151.8 149.3 9.4 -4.1 -38.2 48 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.186 48.4 175.0 -56.6 149.3 10.4 -7.7 -37.1 49 45 A H > - 0 0 50 3,-0.3 3,-1.6 -4,-0.1 59,-0.0 -0.966 42.8-114.6-151.6 145.9 11.6 -8.2 -33.5 50 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.810 118.0 46.4 -56.2 -28.6 12.5 -11.4 -31.6 51 47 A F T 3 S+ 0 0 79 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.493 94.7 92.7 -90.3 -7.0 9.6 -10.8 -29.2 52 48 A L < - 0 0 21 -3,-1.6 -3,-0.3 1,-0.1 3,-0.1 -0.791 47.7-173.3 -95.7 130.4 7.0 -9.9 -31.8 53 49 A H S S- 0 0 133 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.723 81.8 -3.8 -82.3 -29.8 4.7 -12.7 -33.2 54 50 A R - 0 0 93 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.930 67.5-164.3-155.2 168.4 3.4 -10.1 -35.8 55 51 A Y - 0 0 65 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.982 36.6 -79.2-158.9 161.8 3.7 -6.4 -36.7 56 52 A Y - 0 0 0 -11,-2.7 2,-0.7 -2,-0.3 -31,-0.1 -0.495 36.2-161.5 -68.4 122.1 2.2 -3.5 -38.7 57 53 A Q > - 0 0 64 -2,-0.3 3,-1.1 1,-0.2 4,-0.2 -0.876 6.6-174.4-111.7 92.7 3.1 -3.8 -42.4 58 54 A R G > S+ 0 0 60 -2,-0.7 3,-2.2 1,-0.2 6,-0.3 0.844 79.8 63.4 -54.7 -42.0 2.4 -0.3 -43.8 59 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.2 3,-0.0 -2,-0.0 0.764 99.8 55.1 -53.5 -33.0 3.1 -1.4 -47.5 60 56 A L G < S+ 0 0 97 -3,-1.1 2,-0.7 1,-0.1 -1,-0.3 0.487 93.1 88.6 -80.1 -6.2 0.0 -3.8 -47.2 61 57 A S X - 0 0 9 -3,-2.2 3,-1.2 -4,-0.2 -1,-0.1 -0.848 52.8-173.4-105.1 107.3 -2.2 -0.8 -46.2 62 58 A S T 3 S+ 0 0 109 -36,-1.8 -1,-0.1 -2,-0.7 -3,-0.0 0.679 89.5 53.7 -65.6 -19.5 -3.8 1.2 -49.0 63 59 A T T 3 S+ 0 0 35 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.514 80.1 119.2 -95.7 -4.9 -5.1 3.7 -46.4 64 60 A Y < - 0 0 45 -3,-1.2 2,-0.5 -6,-0.3 23,-0.2 -0.352 43.7-165.5 -62.4 135.2 -1.7 4.5 -44.8 65 61 A R E -H 86 0A 152 21,-2.6 21,-2.3 -2,-0.1 2,-0.3 -0.976 14.0-138.2-126.7 121.7 -0.5 8.1 -45.0 66 62 A D E -H 85 0A 70 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.558 7.5-162.8 -77.0 127.4 3.2 9.0 -44.3 67 63 A L E - 0 0 59 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.489 32.1-130.8 -88.3 -4.3 3.6 12.1 -42.1 68 64 A R E + 0 0 219 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.904 69.6 115.5 55.3 45.0 7.3 12.4 -43.2 69 65 A K E -H 84 0A 113 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.972 54.4-146.6-147.5 128.8 8.3 12.9 -39.5 70 66 A G E -H 83 0A 50 -2,-0.4 2,-0.4 13,-0.2 13,-0.2 -0.529 7.3-152.7 -92.1 161.5 10.4 10.6 -37.3 71 67 A V E -H 82 0A 5 11,-2.4 11,-2.9 -2,-0.2 2,-0.4 -0.999 7.1-170.6-138.3 129.3 10.0 10.1 -33.5 72 68 A Y E -H 81 0A 125 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.990 6.2-179.4-126.8 117.6 12.8 9.2 -31.1 73 69 A V E +H 80 0A 8 7,-3.2 7,-1.3 -2,-0.4 2,-0.2 -0.699 5.0 173.1-126.5 83.1 11.8 8.3 -27.5 74 70 A P E +H 79 0A 55 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.607 12.0 171.3 -81.6 146.5 14.5 7.3 -25.0 75 71 A Y E > -H 78 0A 86 3,-2.9 3,-0.9 -2,-0.2 -2,-0.0 -0.896 49.2 -85.1-145.3 168.7 13.3 6.8 -21.4 76 72 A T T 3 S+ 0 0 139 -2,-0.3 -1,-0.0 1,-0.2 3,-0.0 0.886 125.5 35.3 -44.8 -51.6 14.9 5.5 -18.1 77 73 A Q T 3 S- 0 0 115 -3,-0.0 2,-0.3 1,-0.0 -1,-0.2 0.514 129.3 -51.4 -86.5 -7.7 14.2 1.8 -18.8 78 74 A G E < -H 75 0A 4 -3,-0.9 -3,-2.9 2,-0.0 2,-0.3 -0.951 55.4-102.9 169.6-152.9 14.6 1.7 -22.6 79 75 A K E -HI 74 110A 73 31,-2.4 31,-2.8 -2,-0.3 2,-0.3 -0.987 8.7-158.8-165.9 158.1 13.7 3.3 -26.0 80 76 A W E -HI 73 109A 15 -7,-1.3 -7,-3.2 -2,-0.3 2,-0.3 -0.983 9.7-169.9-139.4 151.9 11.6 3.3 -29.2 81 77 A E E +HI 72 108A 74 27,-2.6 26,-1.7 -2,-0.3 27,-1.4 -0.974 22.4 131.9-140.0 145.7 12.1 5.0 -32.5 82 78 A G E -HI 71 106A 7 -11,-2.9 -11,-2.4 -2,-0.3 2,-0.4 -0.952 46.0 -79.0-169.2-166.4 9.8 5.3 -35.4 83 79 A E E -HI 70 105A 42 22,-2.1 22,-3.1 -2,-0.3 2,-0.3 -0.956 35.6-130.1-120.6 135.9 7.9 7.0 -38.2 84 80 A L E +HI 69 104A 4 -15,-3.0 -17,-2.3 -2,-0.4 -15,-0.5 -0.653 41.6 139.2 -89.7 140.8 4.7 9.0 -37.9 85 81 A G E -HI 66 103A 0 18,-1.6 18,-3.2 -2,-0.3 2,-0.3 -0.927 40.7-118.1-160.7 176.3 1.8 8.3 -40.1 86 82 A T E +HI 65 102A 22 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.939 33.8 154.9-127.5 151.7 -2.0 8.0 -40.1 87 83 A D E - 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