==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-MAR-07 2P83 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.E.BENSON,D.B.PRINCE,A.G.TOMASSELLI,T.L.EMMONS,D.J.PADDOCK . 1116 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44761.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 763 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 332 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 7 0.6 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 . 4 0.4 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 . 131 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 13 0 0 0 3 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 6 14 9 6 7 13 2 1 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 5 1 0 0 0 0 0 0 0 3 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 61PA S 0 0 84 0, 0.0 2,-0.2 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0-178.8 -1.5 48.1 77.7 2 62PA F > - 0 0 80 1,-0.1 3,-0.9 92,-0.0 4,-0.3 -0.502 360.0-140.5 160.0 131.7 -0.5 51.3 79.5 3 63PA V G > S+ 0 0 113 1,-0.2 3,-1.3 2,-0.2 4,-0.3 0.833 100.0 66.6 -71.2 -34.9 -1.4 53.1 82.7 4 1 A E G 3 S+ 0 0 106 1,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.621 102.6 47.5 -65.7 -10.1 -1.4 56.5 81.1 5 2 A M G X S+ 0 0 1 -3,-0.9 3,-1.5 1,-0.1 162,-0.9 0.481 79.4 105.1-110.6 -0.8 -4.5 55.6 79.0 6 3 A V T < S+ 0 0 30 -3,-1.3 3,-0.2 -4,-0.3 -2,-0.1 0.863 92.5 20.1 -53.0 -52.8 -6.7 54.1 81.6 7 4 A D T 3 S+ 0 0 128 -4,-0.3 -1,-0.3 1,-0.2 159,-0.2 -0.254 84.6 127.7-113.3 53.7 -9.2 56.8 82.2 8 5 A N < + 0 0 14 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.265 50.3 79.5 -90.5 12.0 -8.8 58.7 78.9 9 6 A L E +AB 19 165A 3 156,-1.8 156,-1.5 -3,-0.2 2,-0.2 -0.954 48.1 163.4-123.9 143.1 -12.4 58.8 77.7 10 7 A R E +AB 18 164A 174 8,-2.1 8,-2.6 -2,-0.4 2,-0.3 -0.751 9.4 128.1-137.6-175.8 -15.2 61.1 78.7 11 8 A G E - B 0 163A 9 152,-0.8 152,-3.0 -2,-0.2 2,-0.4 -0.836 49.7 -87.1 147.2 176.8 -18.6 62.2 77.5 12 9 A K > - 0 0 93 4,-0.5 3,-2.6 -2,-0.3 4,-0.2 -0.962 57.1 -77.5-122.9 141.8 -22.2 62.5 78.5 13 10 A S T 3 S+ 0 0 45 -2,-0.4 -1,-0.1 1,-0.3 146,-0.0 0.073 117.0 7.4 -34.7 129.9 -24.9 59.8 78.3 14 11 A G T 3 S+ 0 0 27 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.479 112.5 86.9 73.4 2.8 -26.2 59.4 74.8 15 12 A Q S < S- 0 0 46 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.291 93.0-106.3-118.4 12.5 -23.6 61.7 73.3 16 13 A G - 0 0 15 -4,-0.2 -4,-0.5 -5,-0.1 2,-0.4 0.132 29.6 -84.5 85.9 157.3 -20.7 59.4 72.7 17 14 A Y - 0 0 14 205,-0.4 17,-2.5 17,-0.3 2,-0.3 -0.808 43.8-167.3-101.4 142.5 -17.3 58.8 74.3 18 15 A Y E -AC 10 33A 23 -8,-2.6 -8,-2.1 -2,-0.4 2,-0.3 -0.960 13.4-155.2-135.1 153.3 -14.3 60.9 73.3 19 16 A V E -AC 9 32A 1 13,-2.4 13,-2.9 -2,-0.3 2,-0.2 -0.872 29.5-110.3-119.1 151.5 -10.6 60.9 73.7 20 17 A E E + C 0 31A 66 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.601 42.4 165.1 -84.9 144.8 -8.3 64.0 73.7 21 18 A M E - C 0 30A 0 9,-1.9 9,-3.1 -2,-0.2 2,-0.4 -0.951 26.2-138.0-150.0 165.0 -5.9 64.5 70.7 22 19 A T E -DC 89 29A 16 67,-2.4 67,-2.1 -2,-0.3 2,-0.4 -0.994 14.5-166.9-131.6 138.3 -3.8 67.2 69.2 23 20 A V E > +DC 88 28A 1 5,-2.1 5,-2.0 -2,-0.4 65,-0.2 -0.948 47.7 6.4-124.9 146.1 -3.4 68.0 65.6 24 21 A G T 5S- 0 0 5 63,-2.0 36,-0.1 -2,-0.4 4,-0.1 -0.139 89.0 -47.9 84.7-177.4 -0.8 70.2 63.9 25 22 A S T 5S+ 0 0 30 1,-0.3 36,-2.8 2,-0.1 37,-0.3 -0.931 128.5 33.6-145.6 114.4 2.3 72.1 65.0 26 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.531 121.1 -97.3 -68.9 158.1 2.0 73.8 67.4 27 24 A P T 5 - 0 0 91 0, 0.0 2,-0.7 0, 0.0 -3,-0.2 -0.144 32.6-158.9 -48.0 120.5 -0.4 71.3 69.0 28 25 A Q E < -C 23 0A 27 -5,-2.0 -5,-2.1 -4,-0.1 2,-0.4 -0.925 17.3-138.9-107.9 111.7 -4.1 72.1 68.6 29 26 A T E +C 22 0A 52 -2,-0.7 2,-0.3 -7,-0.2 -7,-0.2 -0.550 30.1 167.1 -76.1 126.3 -6.1 70.2 71.3 30 27 A L E -C 21 0A 5 -9,-3.1 -9,-1.9 -2,-0.4 2,-0.6 -0.998 36.1-125.6-142.0 143.1 -9.4 68.7 70.3 31 28 A N E -C 20 0A 12 -2,-0.3 88,-3.0 -11,-0.2 89,-1.4 -0.784 32.4-162.8 -88.5 122.0 -11.9 66.2 71.7 32 29 A I E -Ce 19 120A 1 -13,-2.9 -13,-2.4 -2,-0.6 89,-0.3 -0.925 17.5-124.3-115.8 124.5 -12.5 63.4 69.3 33 30 A L E -Ce 18 121A 14 87,-3.1 89,-3.2 -2,-0.5 2,-0.7 -0.410 24.9-128.4 -64.4 131.6 -15.4 60.9 69.3 34 31 A V E + e 0 122A 2 -17,-2.5 2,-0.5 87,-0.2 -17,-0.3 -0.756 35.8 175.2 -85.3 110.9 -14.2 57.3 69.4 35 32 A D E > + e 0 123A 8 87,-2.3 89,-2.9 -2,-0.7 3,-1.0 -0.857 28.0 173.4-129.9 102.6 -16.0 55.4 66.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.387 78.7 77.2 -82.0 7.0 -15.4 51.8 65.6 37 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.296 99.9 25.4 -98.6 10.2 -18.4 52.3 63.3 38 35 A S < - 0 0 10 -3,-1.0 87,-3.1 84,-0.1 92,-0.1 -0.932 65.0-133.8-157.6 177.9 -16.6 54.2 60.6 39 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.207 65.3 98.3-132.0 18.5 -13.1 54.7 59.1 40 37 A N - 0 0 4 98,-0.1 83,-1.5 89,-0.1 2,-0.7 -0.892 57.1-144.8-112.6 139.4 -12.5 58.4 58.7 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.889 35.9 167.2 -96.0 116.3 -10.7 60.8 61.0 42 39 A A E -Fg 121 103A 0 79,-3.1 79,-3.5 -2,-0.7 2,-0.3 -0.994 16.1-177.3-137.9 140.3 -12.5 64.2 60.8 43 40 A V E -Fg 120 104A 0 60,-2.0 62,-3.0 -2,-0.4 77,-0.3 -0.967 39.1 -95.5-133.8 149.5 -12.4 67.4 62.8 44 41 A G E + g 0 105A 1 75,-2.8 11,-2.7 -2,-0.3 62,-0.1 -0.368 39.3 174.4 -57.5 137.7 -14.3 70.7 62.7 45 42 A A + 0 0 8 60,-2.2 12,-0.2 1,-0.2 -1,-0.1 0.176 62.7 40.5-132.3 14.9 -12.2 73.1 60.6 46 43 A A S S- 0 0 29 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.973 98.0 -77.6-159.8 148.2 -14.6 76.0 60.5 47 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 0.005 46.3 172.9 -50.2 154.3 -17.0 77.6 63.0 48 45 A H > - 0 0 53 3,-0.4 3,-1.5 -4,-0.1 59,-0.0 -0.936 44.8-110.8-161.7 143.4 -20.4 76.0 63.8 49 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.814 119.0 42.6 -47.7 -35.9 -23.0 76.9 66.4 50 47 A F T 3 S+ 0 0 75 64,-0.1 2,-0.6 -3,-0.0 65,-0.4 0.517 93.1 94.2 -93.2 -7.7 -22.2 73.7 68.4 51 48 A L < - 0 0 19 -3,-1.5 -3,-0.4 1,-0.1 3,-0.1 -0.781 47.8-171.6 -93.9 122.9 -18.3 73.8 68.2 52 49 A H S S- 0 0 134 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.683 78.2 -2.8 -80.7 -20.0 -16.5 75.4 71.1 53 50 A R - 0 0 87 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.956 69.9-165.8-159.6 169.4 -13.2 75.2 69.1 54 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.995 33.1 -79.4-165.5 160.0 -11.9 73.9 65.8 55 52 A Y - 0 0 0 -11,-2.7 2,-0.8 -2,-0.3 3,-0.1 -0.459 34.0-165.5 -67.0 118.1 -8.9 72.9 63.6 56 53 A Q > - 0 0 69 -2,-0.4 3,-1.2 1,-0.2 4,-0.2 -0.858 3.9-172.8-108.4 93.2 -7.3 75.9 62.1 57 54 A R G > S+ 0 0 51 -2,-0.8 3,-2.6 1,-0.3 6,-0.3 0.884 80.7 66.4 -51.0 -45.3 -5.0 74.5 59.3 58 55 A Q G 3 S+ 0 0 154 1,-0.3 -1,-0.3 -3,-0.1 5,-0.0 0.811 98.3 53.3 -47.1 -38.4 -3.5 78.0 58.7 59 56 A L G < S+ 0 0 95 -3,-1.2 2,-0.6 1,-0.1 -1,-0.3 0.358 91.6 88.1 -83.4 3.9 -1.9 77.9 62.2 60 57 A S X - 0 0 9 -3,-2.6 3,-1.6 -4,-0.2 -36,-0.1 -0.904 59.0-161.0-111.0 113.7 -0.2 74.6 61.7 61 58 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.657 93.1 52.0 -63.1 -14.1 3.3 74.6 60.1 62 59 A T T 3 S+ 0 0 28 -37,-0.3 -1,-0.3 -5,-0.1 -38,-0.1 0.431 77.1 122.0-104.9 1.6 2.8 70.9 59.3 63 60 A Y < - 0 0 46 -3,-1.6 2,-0.3 -6,-0.3 23,-0.2 -0.269 39.7-168.6 -62.0 149.8 -0.5 70.9 57.5 64 61 A R E -H 85 0A 148 21,-1.3 21,-2.1 0, 0.0 2,-0.1 -0.891 15.5-138.2-146.2 112.4 -0.5 69.6 53.9 65 62 A D E -H 84 0A 68 -2,-0.3 19,-0.3 19,-0.2 18,-0.0 -0.443 8.3-165.7 -68.5 139.0 -3.4 70.0 51.5 66 63 A L E - 0 0 62 17,-2.2 18,-0.2 2,-0.2 -1,-0.1 0.424 34.8-131.4-101.5 -3.4 -4.2 66.8 49.5 67 64 A R E + 0 0 190 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.909 66.8 115.5 51.9 52.5 -6.4 68.9 47.2 68 65 A K E - 0 0 145 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.988 57.8-134.4-146.8 137.1 -9.3 66.6 47.3 69 66 A G E -H 82 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.234 24.8-171.0 -82.0 178.7 -12.8 67.1 48.7 70 67 A V E -H 81 0A 11 11,-1.7 11,-3.1 34,-0.1 2,-0.3 -0.936 15.1-179.8-171.3 147.4 -14.6 64.6 50.9 71 68 A Y E -H 80 0A 137 -2,-0.3 9,-0.2 9,-0.3 7,-0.0 -0.988 10.0-158.1-149.1 150.6 -17.9 63.8 52.5 72 69 A V E -H 79 0A 10 7,-2.1 7,-1.3 -2,-0.3 2,-0.7 -0.979 5.9-155.6-136.8 123.3 -19.2 61.0 54.7 73 70 A P E -H 78 0A 54 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.876 16.4-175.2-100.9 110.6 -22.9 60.1 55.1 74 71 A Y - 0 0 49 3,-3.5 -36,-0.0 -2,-0.7 -2,-0.0 -0.423 42.0-106.8 -92.8 174.4 -23.7 58.3 58.3 75 72 A T S S+ 0 0 115 -2,-0.1 -1,-0.1 1,-0.1 3,-0.0 0.979 122.6 40.2 -62.3 -50.3 -27.0 56.9 59.3 76 73 A Q S S- 0 0 141 1,-0.1 2,-0.2 -3,-0.0 -1,-0.1 0.972 128.8 -46.3 -59.5 -67.0 -27.4 59.8 61.6 77 74 A G - 0 0 3 34,-0.0 -3,-3.5 -5,-0.0 2,-0.3 -0.610 52.5-117.2-148.2-150.6 -25.9 62.7 59.7 78 75 A K E -HI 73 109A 102 31,-1.8 31,-3.3 -5,-0.2 2,-0.3 -0.994 7.6-157.6-163.5 159.3 -23.1 63.9 57.5 79 76 A W E -HI 72 108A 4 -7,-1.3 -7,-2.1 -2,-0.3 2,-0.3 -0.957 10.0-149.7-141.8 158.4 -20.3 66.3 57.1 80 77 A E E +HI 71 107A 92 27,-4.0 26,-2.2 -2,-0.3 27,-1.6 -0.890 31.1 133.2-126.2 153.5 -18.4 67.7 54.1 81 78 A G E -HI 70 105A 5 -11,-3.1 -11,-1.7 -2,-0.3 2,-0.4 -0.970 47.0 -76.8-175.6-168.2 -14.8 68.7 53.9 82 79 A E E -HI 69 104A 76 22,-1.8 22,-2.5 -2,-0.3 -13,-0.2 -0.965 38.3-131.1-121.6 129.7 -11.3 69.0 52.5 83 80 A L E + I 0 103A 7 -15,-3.0 -17,-2.2 -2,-0.4 -16,-0.6 -0.474 41.4 132.9 -80.6 149.2 -8.6 66.2 52.8 84 81 A G E -HI 65 102A 0 18,-1.1 18,-2.8 -19,-0.3 2,-0.3 -0.936 43.0-110.0-170.6-175.3 -5.1 66.8 54.0 85 82 A T E +HI 64 101A 16 -21,-2.1 -21,-1.3 -2,-0.3 2,-0.3 -0.987 34.1 154.6-136.7 149.0 -2.4 65.4 56.3 86 83 A D E - I 0 100A 0 14,-1.7 14,-2.1 -2,-0.3 2,-0.4 -0.935 47.5 -75.8-157.8 176.2 -0.9 66.7 59.5 87 84 A L E - I 0 99A 49 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.689 47.3-169.0 -87.0 134.2 0.8 65.4 62.7 88 85 A V E +DI 23 98A 1 10,-3.3 10,-2.1 -2,-0.4 2,-0.3 -0.944 9.0 178.7-127.2 145.4 -1.4 63.8 65.3 89 86 A S E -DI 22 97A 26 -67,-2.1 -67,-2.4 -2,-0.4 8,-0.1 -0.980 23.9-143.5-142.5 154.1 -1.0 62.8 68.9 90 87 A I > - 0 0 8 6,-0.5 3,-1.6 4,-0.4 6,-0.2 -0.917 13.4-160.7-119.0 99.2 -3.0 61.3 71.7 91 88 A P T 3 S+ 0 0 59 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.916 93.7 36.6 -42.9 -59.4 -1.9 62.9 75.1 92 89 A H T 3 S+ 0 0 99 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.304 116.9 66.6 -93.8 50.0 -3.3 60.1 77.2 93 90 A G S < S- 0 0 1 -3,-1.6 -89,-0.1 -2,-0.7 -87,-0.1 -0.585 101.2 -25.7-142.9-155.6 -2.4 57.4 74.7 94 91 A P - 0 0 14 0, 0.0 2,-1.5 0, 0.0 -4,-0.4 -0.219 67.0-109.6 -61.1 158.9 0.8 55.9 73.3 95 92 A N S S+ 0 0 138 -3,-0.1 2,-0.3 -6,-0.1 -3,-0.0 -0.439 80.8 100.9 -88.4 64.5 3.8 58.2 73.4 96 93 A V - 0 0 49 -2,-1.5 -6,-0.5 -6,-0.2 2,-0.4 -0.938 57.1-143.1-144.0 166.1 4.0 58.8 69.7 97 94 A T E - 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