==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-APR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 18-JUL-08 3DV1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1136 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46708.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 782 68.8 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 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 143 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 124 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 9 0 0 0 3 0 0 0 0 0 3 0 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 9 12 7 6 14 3 0 0 0 2 1 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 6 0 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 46PA S > 0 0 105 0, 0.0 3,-0.7 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 20.1 56.4 0.2 31.2 2 47PA F G >> + 0 0 68 1,-0.2 3,-2.1 2,-0.2 4,-0.9 0.694 360.0 78.8 -76.0 -20.1 52.6 -0.2 30.8 3 48PA V G >4 S+ 0 0 111 1,-0.3 3,-0.7 2,-0.2 -1,-0.2 0.848 85.3 63.1 -57.7 -32.3 51.9 1.4 34.2 4 1 A E G <4 S+ 0 0 103 -3,-0.7 -1,-0.3 1,-0.2 -2,-0.2 0.685 104.9 46.7 -66.6 -16.1 52.5 4.8 32.5 5 2 A M G X4 S+ 0 0 8 -3,-2.1 3,-1.6 -4,-0.1 162,-0.6 0.587 83.7 110.9-100.9 -13.5 49.5 4.1 30.2 6 3 A V T << S+ 0 0 37 -4,-0.9 160,-0.1 -3,-0.7 -3,-0.0 -0.384 88.7 12.6 -62.0 139.1 47.1 2.9 32.9 7 4 A D T 3 S+ 0 0 123 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.738 84.8 133.9 65.6 26.3 44.3 5.4 33.4 8 5 A N < + 0 0 11 -3,-1.6 12,-0.6 84,-0.1 2,-0.4 0.378 50.6 81.0 -87.9 7.4 45.2 7.3 30.2 9 6 A L E +AB 19 165A 3 156,-2.3 156,-1.3 10,-0.1 2,-0.3 -0.900 51.4 168.4-116.0 144.4 41.6 7.6 29.0 10 7 A R E +AB 18 164A 137 8,-1.9 8,-2.8 -2,-0.4 2,-0.3 -0.858 9.5 135.8-140.1 172.3 38.9 10.0 30.1 11 8 A G E -AB 17 163A 5 152,-1.0 152,-2.4 -2,-0.3 2,-0.4 -0.945 46.9 -87.3 163.6 175.5 35.5 11.0 28.8 12 9 A K > - 0 0 106 4,-0.7 3,-3.0 -2,-0.3 4,-0.3 -0.919 57.0 -90.9-112.5 138.4 31.8 11.8 29.5 13 10 A S T 3 S+ 0 0 41 -2,-0.4 146,-0.0 1,-0.3 212,-0.0 -0.229 113.5 6.7 -50.0 124.5 29.2 9.1 29.6 14 11 A G T 3 S+ 0 0 31 211,-0.1 -1,-0.3 1,-0.0 211,-0.1 0.486 113.3 87.5 80.0 3.7 27.8 8.5 26.1 15 12 A Q S < S- 0 0 50 -3,-3.0 -2,-0.2 1,-0.2 98,-0.1 0.242 94.5-103.5-118.7 13.4 30.3 10.9 24.6 16 13 A G - 0 0 16 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.134 30.9 -84.0 86.7 157.7 33.3 8.6 23.9 17 14 A Y E -A 11 0A 7 205,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.853 43.2-166.8-102.5 137.0 36.6 7.9 25.4 18 15 A Y E -AC 10 33A 10 -8,-2.8 -8,-1.9 -2,-0.4 2,-0.3 -0.912 11.6-156.2-127.6 152.5 39.6 10.0 24.5 19 16 A V E -AC 9 32A 0 13,-2.7 13,-3.0 -2,-0.3 2,-0.3 -0.899 30.1-108.9-120.6 149.9 43.4 9.9 25.0 20 17 A E E + C 0 31A 61 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.615 44.0 167.6 -81.9 139.8 45.7 12.8 25.0 21 18 A M E - C 0 30A 0 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.947 26.1-137.6-144.2 164.2 48.0 13.2 22.0 22 19 A T E -DC 89 29A 15 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.992 16.6-171.3-129.1 136.1 50.3 15.9 20.5 23 20 A V E > +DC 88 28A 0 5,-2.2 5,-1.8 -2,-0.4 65,-0.2 -0.966 45.8 6.8-126.3 142.6 50.6 16.8 16.8 24 21 A G T 5S- 0 0 4 63,-2.3 4,-0.2 -2,-0.4 36,-0.1 -0.014 88.5 -48.9 83.0 172.5 53.1 19.0 15.1 25 22 A S T 5S+ 0 0 29 1,-0.2 36,-3.0 2,-0.2 37,-0.3 -0.978 130.0 34.9-134.2 117.7 56.3 20.9 16.1 26 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.506 122.2-101.2 -66.8 150.8 56.2 22.5 18.5 27 24 A P T 5 - 0 0 93 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.088 33.0-153.0 -45.1 126.1 53.8 19.8 20.0 28 25 A Q E < -C 23 0A 27 -5,-1.8 -5,-2.2 -4,-0.2 2,-0.3 -0.936 14.0-135.5-109.5 119.1 50.1 20.8 19.9 29 26 A T E +C 22 0A 58 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.558 33.6 159.5 -78.3 131.2 48.0 19.1 22.6 30 27 A L E -C 21 0A 3 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.6 -0.994 39.3-123.1-149.1 149.4 44.7 17.6 21.7 31 28 A N E -C 20 0A 6 -2,-0.3 88,-2.6 -11,-0.2 89,-1.0 -0.861 31.5-162.6 -96.9 121.0 42.2 15.1 23.1 32 29 A I E -Ce 19 120A 0 -13,-3.0 -13,-2.7 -2,-0.6 89,-0.3 -0.910 15.9-127.9-112.1 124.1 41.6 12.3 20.6 33 30 A L E -Ce 18 121A 11 87,-2.6 89,-3.0 -2,-0.5 2,-0.8 -0.417 24.0-126.5 -66.4 136.5 38.6 9.9 20.8 34 31 A V E + e 0 122A 0 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.791 32.8 179.4 -90.8 113.9 39.6 6.3 20.5 35 32 A D E > + e 0 123A 10 87,-2.4 89,-2.6 -2,-0.8 3,-1.2 -0.873 22.3 173.9-120.5 99.4 37.6 4.6 17.7 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.524 79.8 72.4 -78.5 -1.8 38.2 0.9 16.9 37 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.442 102.3 35.3 -90.4 0.1 35.2 1.3 14.4 38 35 A S < - 0 0 9 -3,-1.2 87,-3.6 84,-0.2 92,-0.1 -0.883 61.0-143.2-143.8 176.5 37.2 3.4 11.9 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.263 64.5 98.3-130.3 12.4 40.7 3.8 10.4 40 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.866 56.7-147.8-107.0 136.9 41.2 7.5 9.8 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.896 34.9 163.5 -98.3 119.9 43.1 9.8 12.2 42 39 A A E -Fg 121 103A 0 79,-2.5 79,-3.5 -2,-0.6 2,-0.3 -0.998 20.3-169.2-143.4 147.6 41.5 13.3 12.0 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-2.9 -2,-0.3 77,-0.3 -0.982 36.9 -99.4-136.5 146.1 41.4 16.5 14.0 44 41 A G E + g 0 105A 1 75,-3.4 11,-3.0 -2,-0.3 62,-0.1 -0.433 41.5 171.8 -59.1 130.4 39.4 19.6 14.0 45 42 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.2 -1,-0.2 0.230 57.5 54.8-126.6 8.9 41.6 22.1 12.2 46 43 A A S S- 0 0 28 59,-0.5 9,-0.1 7,-0.1 -1,-0.1 -0.984 98.0 -78.4-143.1 150.4 39.1 25.0 11.9 47 44 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.033 50.9 171.1 -46.1 147.6 37.0 26.9 14.4 48 45 A H > - 0 0 55 3,-0.4 3,-1.8 -4,-0.1 59,-0.0 -0.919 42.3-123.8-162.9 135.9 33.9 25.2 15.6 49 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.724 113.9 47.2 -55.2 -23.2 31.4 26.2 18.4 50 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 65,-0.0 65,-0.4 0.478 96.2 87.9 -98.7 -3.9 32.0 22.8 20.1 51 48 A L < - 0 0 20 -3,-1.8 -3,-0.4 1,-0.1 3,-0.1 -0.836 49.9-171.6-102.0 131.9 35.8 22.9 19.9 52 49 A H S S- 0 0 156 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.679 80.0 -3.1 -88.1 -22.3 37.9 24.5 22.6 53 50 A R - 0 0 89 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.955 68.4-167.2-158.6 168.9 41.0 24.1 20.5 54 51 A Y - 0 0 70 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.988 35.5 -73.8-161.0 166.8 42.2 22.7 17.2 55 52 A Y - 0 0 3 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.483 36.7-162.0 -68.4 125.8 45.1 21.7 15.0 56 53 A Q > - 0 0 66 -2,-0.3 3,-1.6 1,-0.2 4,-0.4 -0.844 7.8-175.5-115.3 93.0 46.9 24.7 13.5 57 54 A R G > S+ 0 0 40 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.847 81.6 61.4 -54.0 -40.4 48.9 23.5 10.5 58 55 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.714 102.0 54.2 -63.4 -19.4 50.5 26.9 9.9 59 56 A L G < S+ 0 0 95 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.506 93.0 83.9 -92.7 -5.2 52.1 26.7 13.4 60 57 A S X - 0 0 10 -3,-1.6 3,-0.7 -4,-0.4 -36,-0.1 -0.886 57.0-164.5-106.0 122.9 53.8 23.4 12.8 61 58 A S T 3 S+ 0 0 104 -36,-3.0 -1,-0.1 -2,-0.6 -4,-0.0 0.595 91.4 52.2 -77.1 -12.5 57.2 23.3 11.1 62 59 A T T 3 S+ 0 0 28 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.480 79.9 120.7-101.5 -4.8 56.9 19.5 10.4 63 60 A Y < - 0 0 51 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.381 42.8-168.0 -63.2 132.0 53.5 19.7 8.8 64 61 A R E -H 85 0A 150 21,-2.7 21,-2.4 -2,-0.1 2,-0.3 -0.986 15.3-134.1-125.0 133.2 53.5 18.4 5.2 65 62 A D E -H 84 0A 61 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.666 11.5-167.9 -86.9 138.6 50.6 18.9 2.8 66 63 A L E - 0 0 59 17,-1.8 18,-0.2 -2,-0.3 -1,-0.1 0.470 31.5-135.0-101.1 -5.9 49.4 15.9 0.8 67 64 A R E + 0 0 199 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.924 64.5 115.6 50.6 53.3 47.2 18.0 -1.5 68 65 A K E - 0 0 87 15,-0.5 15,-2.8 489,-0.1 -2,-0.2 -0.986 57.7-132.7-151.5 138.7 44.3 15.7 -1.3 69 66 A G E -H 82 0A 18 487,-0.3 2,-0.3 -2,-0.3 13,-0.2 -0.382 21.4-169.4 -87.0 168.8 40.8 15.9 0.0 70 67 A V E -H 81 0A 2 11,-1.7 11,-3.1 -2,-0.1 2,-0.3 -0.975 11.4-172.7-160.7 145.5 39.0 13.4 2.3 71 68 A Y E -H 80 0A 19 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.989 5.2-167.7-139.0 142.9 35.5 12.7 3.6 72 69 A V E -H 79 0A 8 7,-2.7 7,-1.5 -2,-0.3 2,-0.4 -0.946 3.7-162.2-139.9 117.4 34.5 10.2 6.2 73 70 A P E -H 78 0A 37 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.827 11.4-171.4 -98.6 134.4 30.8 9.1 7.0 74 71 A Y - 0 0 52 3,-2.8 3,-0.3 -2,-0.4 -36,-0.0 -0.650 46.1 -91.2-114.9 173.6 30.0 7.3 10.2 75 72 A T S S+ 0 0 85 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.910 123.7 11.0 -49.9 -42.0 26.9 5.7 11.5 76 73 A Q S S+ 0 0 155 1,-0.1 -1,-0.3 35,-0.0 2,-0.1 -0.957 126.2 17.9-141.5 117.3 26.1 9.1 13.0 77 74 A G - 0 0 6 -2,-0.4 -3,-2.8 -3,-0.3 2,-0.3 -0.076 56.8-159.0 104.2 154.7 28.2 12.1 12.0 78 75 A K E -HI 73 109A 28 31,-1.3 31,-2.6 -5,-0.2 2,-0.3 -0.976 5.7-172.9-163.3 158.0 30.6 12.9 9.2 79 76 A W E -HI 72 108A 0 -7,-1.5 -7,-2.7 -2,-0.3 2,-0.3 -0.978 7.8-156.4-153.3 161.0 33.4 15.3 8.3 80 77 A E E +HI 71 107A 3 27,-2.5 26,-1.8 -2,-0.3 27,-1.7 -0.958 27.9 135.3-137.6 154.3 35.5 16.3 5.4 81 78 A G E -HI 70 105A 3 -11,-3.1 -11,-1.7 -2,-0.3 2,-0.5 -0.910 48.2 -60.2-169.9-160.2 39.0 17.8 5.3 82 79 A E E -HI 69 104A 81 22,-1.9 22,-2.7 -2,-0.3 -13,-0.2 -0.934 41.6-133.3-115.0 126.6 42.5 18.1 3.9 83 80 A L E + I 0 103A 2 -15,-2.8 -17,-1.8 -2,-0.5 -16,-0.5 -0.445 41.9 132.6 -76.8 147.7 45.0 15.2 4.1 84 81 A G E -HI 65 102A 2 18,-1.2 18,-2.8 -19,-0.2 2,-0.3 -0.925 42.3-111.8-170.0-172.2 48.6 15.8 5.3 85 82 A T E +HI 64 101A 15 -21,-2.4 -21,-2.7 -2,-0.3 2,-0.3 -0.950 31.7 155.7-138.4 159.2 51.2 14.4 7.6 86 83 A D E - I 0 100A 0 14,-1.3 14,-2.1 -2,-0.3 2,-0.3 -0.963 47.7 -75.3-170.6 168.4 52.9 15.6 10.8 87 84 A L E - I 0 99A 51 -2,-0.3 -63,-2.3 12,-0.2 2,-0.3 -0.588 49.3-175.0 -79.7 137.0 54.8 14.3 13.8 88 85 A V E +DI 23 98A 1 10,-2.7 10,-2.2 -2,-0.3 2,-0.3 -0.978 9.6 170.3-135.4 147.3 52.6 12.7 16.5 89 86 A S E -D 22 0A 27 -67,-2.0 -67,-2.3 -2,-0.3 8,-0.1 -0.947 29.1-130.1-147.9 166.8 53.1 11.3 20.0 90 87 A I > - 0 0 10 4,-0.5 3,-1.4 6,-0.5 -69,-0.2 -0.904 11.9-157.8-126.1 100.6 51.1 10.1 22.9 91 88 A P T 3 S+ 0 0 49 0, 0.0 2,-0.8 0, 0.0 -1,-0.2 0.877 96.8 38.3 -40.9 -54.6 52.2 11.6 26.3 92 89 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.416 116.1 62.5 -98.9 56.7 50.8 8.8 28.3 93 90 A G S < S- 0 0 4 -3,-1.4 75,-0.1 -2,-0.8 -89,-0.0 -0.728 102.4 -25.2-152.2-160.3 51.8 6.1 25.8 94 91 A P - 0 0 27 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.268 66.3-110.8 -61.4 147.1 55.0 4.7 24.4 95 92 A N S S+ 0 0 134 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.499 80.3 100.9 -79.9 75.7 58.0 7.1 24.4 96 93 A V - 0 0 45 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.982 57.6-140.6-154.5 163.0 58.2 7.6 20.7 97 94 A T - 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