==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-DEC-07 2VJ6 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.CLARKE,E.DEMONT,C.DINGWALL,R.DUNSDON,A.FALLER,J.HAWKINS,I. . 370 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16212.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 67.6 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 . 111 30.0 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 . 2 0.5 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 . 1 0.3 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 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.8 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 3 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 3 4 1 0 0 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 62 A E 0 0 171 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -1.7 3.7 -6.3 26.3 2 63 A M > + 0 0 41 157,-0.0 3,-1.3 2,-0.0 158,-0.6 0.531 360.0 111.2 -99.4 -10.9 6.7 -4.4 27.8 3 64 A V T 3 S+ 0 0 70 1,-0.3 156,-0.1 156,-0.1 166,-0.0 -0.436 86.8 9.1 -64.4 135.4 6.8 -6.6 30.9 4 65 A D T 3 S+ 0 0 113 -2,-0.1 -1,-0.3 149,-0.1 155,-0.2 0.775 83.0 136.0 65.7 29.7 9.9 -8.8 31.1 5 66 A N < + 0 0 16 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.396 52.3 80.2 -88.1 5.4 11.5 -7.2 28.1 6 67 A L E -AB 16 158A 0 152,-2.4 152,-1.4 10,-0.1 2,-0.3 -0.889 55.4-175.3-109.9 143.6 14.9 -7.0 30.0 7 68 A R E +A 15 0A 152 8,-2.0 8,-3.0 -2,-0.4 2,-0.3 -0.960 37.9 60.3-127.4 152.9 17.4 -9.8 30.4 8 69 A G E -A 14 0A 22 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.798 62.6 -93.6 132.6-172.7 20.6 -9.8 32.4 9 70 A K E >> -A 13 0A 130 4,-1.3 4,-2.0 -2,-0.3 3,-0.7 -0.955 35.2-102.8-144.9 160.4 22.2 -9.4 35.9 10 71 A S T 34 S+ 0 0 10 -2,-0.3 311,-0.2 1,-0.2 312,-0.1 0.867 117.0 56.6 -52.2 -40.8 23.7 -6.6 38.0 11 72 A G T 34 S+ 0 0 21 1,-0.2 -1,-0.2 283,-0.1 207,-0.1 0.854 123.2 20.3 -64.3 -38.8 27.2 -7.9 37.3 12 73 A Q T <4 S- 0 0 81 -3,-0.7 -1,-0.2 1,-0.2 -2,-0.2 0.326 114.9-107.0-115.7 5.4 27.0 -7.7 33.5 13 74 A G E < -A 9 0A 8 -4,-2.0 -4,-1.3 -3,-0.1 2,-0.4 -0.014 27.1 -86.9 95.1 160.9 24.1 -5.3 33.0 14 75 A Y E -A 8 0A 4 17,-0.4 17,-2.8 201,-0.3 2,-0.3 -0.905 44.1-165.2-107.5 140.4 20.5 -5.5 31.9 15 76 A Y E -AC 7 30A 10 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.931 13.2-154.9-133.3 153.1 19.7 -5.3 28.2 16 77 A V E -AC 6 29A 0 13,-2.7 13,-2.9 -2,-0.3 2,-0.3 -0.884 30.5-107.6-119.8 150.1 16.7 -4.8 25.9 17 78 A E E + C 0 28A 62 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.617 45.1 165.9 -79.3 135.8 16.2 -5.9 22.3 18 79 A M E - C 0 27A 1 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.921 26.2-138.7-136.8 163.7 16.4 -3.2 19.7 19 80 A T E -DC 86 26A 14 67,-2.3 67,-1.9 -2,-0.3 2,-0.4 -0.974 15.1-168.4-121.4 148.0 16.7 -3.0 15.9 20 81 A V E > +DC 85 25A 0 5,-2.3 5,-2.3 -2,-0.4 65,-0.2 -0.993 46.1 9.4-131.6 141.9 18.8 -0.6 14.0 21 82 A G T 5S- 0 0 4 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 -0.078 87.5 -53.2 90.2 172.4 18.9 0.2 10.2 22 83 A S T 5S+ 0 0 29 1,-0.2 36,-2.3 2,-0.1 37,-0.4 -0.979 129.6 34.6-134.9 119.6 16.8 -0.7 7.2 23 84 A P T 5S- 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.586 121.7-103.2 -62.7 157.0 16.3 -3.6 6.8 24 85 A P T 5 - 0 0 92 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.287 30.9-157.9 -64.0 128.2 16.2 -4.0 10.6 25 86 A Q E < -C 20 0A 29 -5,-2.3 -5,-2.3 -4,-0.1 2,-0.4 -0.930 17.0-135.7-103.8 123.7 19.3 -5.5 12.3 26 87 A T E +C 19 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.625 31.4 165.6 -84.9 130.9 18.5 -7.0 15.8 27 88 A L E -C 18 0A 3 -9,-2.7 -9,-2.7 -2,-0.4 2,-0.5 -0.991 36.4-123.4-140.8 149.2 20.9 -6.2 18.6 28 89 A N E -C 17 0A 22 -2,-0.3 88,-3.1 -11,-0.2 89,-1.1 -0.836 33.1-162.8 -93.1 129.4 20.8 -6.6 22.4 29 90 A I E -Ce 16 117A 1 -13,-2.9 -13,-2.7 -2,-0.5 89,-0.3 -0.950 16.5-126.7-124.9 124.7 21.4 -3.2 24.1 30 91 A L E -Ce 15 118A 12 87,-3.0 89,-3.3 -2,-0.5 2,-0.6 -0.468 24.5-128.9 -69.9 134.7 22.4 -2.5 27.7 31 92 A V E + e 0 119A 2 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.4 -0.760 32.2 179.4 -88.9 117.6 20.1 -0.0 29.5 32 93 A D E > + e 0 120A 8 87,-2.4 89,-2.7 -2,-0.6 3,-1.0 -0.882 25.8 175.9-130.9 101.6 22.3 2.7 31.1 33 94 A T T 3 S+ 0 0 0 -2,-0.5 152,-0.5 1,-0.2 180,-0.2 0.466 81.3 71.8 -78.7 1.8 20.8 5.6 33.0 34 95 A G T 3 S+ 0 0 12 150,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.309 101.4 33.0-101.6 7.0 24.4 6.6 33.8 35 96 A S < - 0 0 11 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.906 61.6-143.0-148.2 179.0 25.4 7.8 30.3 36 97 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.238 63.6 100.4-136.5 13.7 23.8 9.5 27.3 37 98 A N - 0 0 6 89,-0.1 83,-1.0 98,-0.1 2,-0.6 -0.885 56.7-147.8-104.5 134.3 25.3 8.0 24.2 38 99 A F E +F 119 0A 8 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.897 34.9 163.6 -95.1 120.6 23.6 5.3 22.1 39 100 A A E -Fg 118 100A 0 79,-2.5 79,-3.1 -2,-0.6 2,-0.3 -0.999 19.8-168.8-145.0 142.4 26.4 3.1 20.7 40 101 A V E -Fg 117 101A 0 60,-2.4 62,-2.8 -2,-0.3 77,-0.3 -0.973 36.9 -97.8-132.3 145.9 26.6 -0.4 19.1 41 102 A G E + g 0 102A 0 75,-3.2 11,-3.1 -2,-0.3 62,-0.1 -0.409 41.6 174.1 -53.9 133.5 29.4 -2.7 18.2 42 103 A A + 0 0 8 60,-2.3 12,-0.2 9,-0.3 -1,-0.1 0.125 57.2 45.1-136.8 17.0 30.0 -2.1 14.5 43 104 A A S S- 0 0 27 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.969 98.6 -73.3-153.7 158.6 33.1 -4.2 13.9 44 105 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.256 51.6 171.3 -56.3 139.1 34.2 -7.8 14.8 45 106 A H > - 0 0 56 3,-0.3 3,-1.7 1,-0.1 59,-0.0 -0.984 43.1-117.1-148.3 147.1 35.2 -8.3 18.4 46 107 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.813 116.3 42.0 -55.2 -31.7 36.0 -11.5 20.3 47 108 A F T 3 S+ 0 0 70 64,-0.1 2,-0.6 -3,-0.0 66,-0.3 0.383 93.6 97.9-100.5 2.8 33.1 -11.0 22.7 48 109 A L < - 0 0 21 -3,-1.7 -3,-0.3 1,-0.1 3,-0.1 -0.833 47.7-171.4 -95.6 124.3 30.5 -9.9 20.1 49 110 A H S S- 0 0 132 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.714 79.7 -7.5 -77.9 -23.7 28.1 -12.5 18.8 50 111 A R - 0 0 86 -7,-0.1 2,-0.3 -3,-0.1 -1,-0.2 -0.968 67.7-160.1-164.1 165.9 27.0 -9.9 16.2 51 112 A Y - 0 0 76 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.3 -0.981 33.6 -81.3-156.5 164.6 27.4 -6.3 15.3 52 113 A Y - 0 0 2 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.1 -0.525 34.1-158.3 -74.9 124.6 25.9 -3.4 13.3 53 114 A Q > - 0 0 66 -2,-0.3 3,-1.6 1,-0.2 4,-0.3 -0.848 7.9-174.1-107.9 97.0 26.7 -3.5 9.6 54 115 A R G > S+ 0 0 57 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.805 80.5 64.6 -61.3 -30.9 26.3 0.1 8.3 55 116 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.714 99.8 53.5 -68.8 -19.8 26.9 -1.0 4.7 56 117 A L G < S+ 0 0 96 -3,-1.6 2,-0.6 1,-0.0 -1,-0.3 0.485 92.7 85.4 -91.3 -5.3 23.7 -3.1 4.8 57 118 A S X - 0 0 9 -3,-1.4 3,-0.7 -4,-0.3 -36,-0.1 -0.880 54.3-169.9-104.5 118.1 21.5 -0.2 6.0 58 119 A S T 3 S+ 0 0 107 -36,-2.3 -1,-0.1 -2,-0.6 -4,-0.0 0.659 89.7 54.8 -75.2 -16.8 20.1 2.1 3.3 59 120 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 25,-0.1 2,-0.1 0.491 79.3 117.0 -97.7 -3.7 18.9 4.5 5.9 60 121 A Y < - 0 0 56 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.417 44.8-167.0 -65.1 133.9 22.3 5.0 7.6 61 122 A R E -H 82 0A 150 21,-2.7 21,-2.5 -2,-0.1 2,-0.3 -0.983 13.1-140.1-126.5 122.4 23.7 8.5 7.4 62 123 A D E -H 81 0A 62 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.619 6.9-162.9 -81.3 132.9 27.4 9.2 8.3 63 124 A L E - 0 0 59 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.441 32.4-130.3 -94.7 -2.0 28.0 12.4 10.3 64 125 A R E S+ 0 0 218 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.910 70.2 111.3 55.1 48.8 31.8 12.3 9.5 65 126 A K E - 0 0 118 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.974 57.7-140.5-153.5 131.4 32.8 12.8 13.1 66 127 A G E -H 79 0A 42 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.543 16.1-160.2 -90.5 161.4 34.5 10.4 15.5 67 128 A V E -H 78 0A 10 11,-2.3 11,-2.3 -2,-0.2 2,-0.4 -0.997 8.1-159.8-143.1 146.8 33.6 10.1 19.2 68 129 A Y E -H 77 0A 110 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.993 8.9-173.0-126.0 132.4 35.4 8.7 22.3 69 130 A V E -H 76 0A 8 7,-2.6 7,-2.0 -2,-0.4 2,-0.4 -0.954 3.3-168.6-133.1 114.2 33.6 7.6 25.5 70 131 A P E -H 75 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.857 9.1-176.3 -95.0 132.7 35.3 6.6 28.7 71 132 A Y - 0 0 55 3,-2.9 3,-0.2 -2,-0.4 -36,-0.0 -0.563 45.8 -97.9-110.2-178.2 33.3 5.0 31.5 72 133 A T S S+ 0 0 101 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.943 123.1 33.0 -61.9 -46.8 34.3 3.9 35.0 73 134 A Q S S- 0 0 133 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.951 126.7 -17.7-112.5 111.5 34.7 0.5 33.5 74 135 A G - 0 0 16 -2,-0.6 -3,-2.9 -3,-0.2 2,-0.3 0.064 57.1-138.1 89.8 165.7 35.9 0.4 29.9 75 136 A K E -HI 70 106A 86 31,-1.5 31,-2.7 -5,-0.2 2,-0.3 -0.982 13.0-172.7-158.2 158.1 36.0 2.8 27.0 76 137 A W E -HI 69 105A 3 -7,-2.0 -7,-2.6 -2,-0.3 2,-0.3 -0.974 11.9-149.5-148.3 165.1 35.4 2.9 23.2 77 138 A E E +HI 68 104A 88 27,-2.6 26,-2.0 -2,-0.3 27,-1.7 -0.980 28.4 149.4-133.4 151.4 35.8 5.0 20.1 78 139 A G E -HI 67 102A 9 -11,-2.3 -11,-2.3 -2,-0.3 2,-0.4 -0.908 43.7 -82.8-161.4-174.9 33.6 5.0 17.1 79 140 A E E -HI 66 101A 46 22,-1.9 22,-3.0 -2,-0.3 -13,-0.2 -0.911 39.4-129.7-109.5 132.8 32.0 6.9 14.2 80 141 A L E + I 0 100A 7 -15,-3.0 -17,-2.3 -2,-0.4 -16,-0.5 -0.559 43.7 133.2 -82.0 144.0 28.9 9.0 14.6 81 142 A G E -HI 62 99A 1 18,-1.5 18,-2.8 -19,-0.3 2,-0.3 -0.921 43.0-112.2-163.4-175.1 26.0 8.7 12.3 82 143 A T E +HI 61 98A 19 -21,-2.5 -21,-2.7 -2,-0.3 2,-0.3 -0.962 33.4 155.1-132.3 156.3 22.2 8.4 12.4 83 144 A D E - I 0 97A 0 14,-1.8 14,-2.6 -2,-0.3 2,-0.3 -0.965 46.7 -74.1-163.4 172.9 19.8 5.6 11.4 84 145 A L E - I 0 96A 45 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.586 46.8-169.7 -80.8 139.5 16.3 4.2 12.1 85 146 A V E +DI 20 95A 2 10,-2.9 10,-2.3 -2,-0.3 2,-0.3 -0.991 9.2 175.8-133.4 136.6 15.7 2.5 15.5 86 147 A S E -DI 19 94A 28 -67,-1.9 -67,-2.3 -2,-0.4 8,-0.1 -0.907 24.3-140.5-132.2 166.6 12.9 0.5 16.9 87 148 A I > - 0 0 8 4,-0.6 3,-2.2 6,-0.5 -69,-0.2 -0.901 10.9-160.6-128.1 101.6 12.2 -1.5 20.1 88 149 A P T 3 S+ 0 0 38 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.816 93.1 35.5 -54.3 -39.2 10.4 -4.7 19.4 89 150 A H T 3 S+ 0 0 93 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.103 117.2 60.2-108.2 33.9 9.1 -5.2 22.9 90 151 A G S < S- 0 0 2 -3,-2.2 71,-0.1 1,-0.3 -72,-0.0 -0.479 108.5 -25.8-128.3-153.6 8.6 -1.5 23.6 91 152 A P - 0 0 23 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.335 67.0-117.9 -56.9 142.6 6.4 1.2 22.0 92 153 A Q S S+ 0 0 131 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.501 73.1 115.4 -87.7 72.3 5.7 0.3 18.4 93 154 A V - 0 0 44 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.861 56.3-137.6-132.9 166.3 7.4 3.3 16.8 94 155 A T E - 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