==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-AUG-04 1W50 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.PATEL,L.VUILLARD,A.CLEASBY,C.W.MURRAY,J.YON . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 66.3 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 . 110 29.2 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 . 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 . 39 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.6 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 3 4 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 -1 A F > 0 0 103 0, 0.0 3,-1.1 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 28.1 66.3 61.5 -16.6 2 0 A V G > + 0 0 128 1,-0.3 3,-0.9 2,-0.2 171,-0.0 0.806 360.0 62.6 -64.9 -35.2 69.6 60.7 -18.2 3 1 A E G 3 S+ 0 0 101 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.780 102.8 53.1 -57.5 -30.0 71.8 62.4 -15.6 4 2 A M G X S+ 0 0 6 -3,-1.1 3,-1.5 2,-0.1 163,-0.6 0.572 77.6 111.3 -88.2 -13.0 70.5 60.0 -13.0 5 3 A V T < S+ 0 0 38 -3,-0.9 161,-0.1 -4,-0.4 -3,-0.0 -0.451 88.9 10.5 -68.3 139.1 71.3 56.7 -14.6 6 4 A D T 3 S+ 0 0 116 149,-0.1 -1,-0.3 -2,-0.1 160,-0.2 0.699 83.5 136.6 65.3 27.0 74.1 54.7 -12.8 7 5 A N < + 0 0 15 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.430 51.1 81.9 -79.3 -1.7 74.1 57.2 -9.9 8 6 A L E +AB 18 165A 3 157,-2.2 157,-1.4 10,-0.1 2,-0.3 -0.876 52.2 173.7-109.4 143.2 74.3 54.2 -7.4 9 7 A R E +AB 17 164A 154 8,-2.1 8,-3.4 -2,-0.4 2,-0.3 -0.917 10.0 141.1-137.3 165.0 77.3 52.3 -6.2 10 8 A G E -AB 16 163A 3 153,-1.3 153,-1.5 -2,-0.3 2,-0.4 -0.989 43.2-101.6-177.1 179.7 78.0 49.6 -3.7 11 9 A K E > - B 0 162A 90 4,-0.8 3,-2.7 -2,-0.3 151,-0.2 -0.990 54.6 -91.6-123.7 139.6 79.7 46.5 -2.5 12 10 A S T 3 S+ 0 0 35 149,-1.9 291,-0.2 -2,-0.4 213,-0.0 -0.252 113.3 12.0 -51.9 125.9 77.8 43.2 -2.5 13 11 A G T 3 S+ 0 0 32 289,-0.1 -1,-0.3 212,-0.1 212,-0.2 0.255 113.8 80.8 91.1 -8.1 76.1 42.6 0.9 14 12 A Q S < S- 0 0 51 -3,-2.7 -2,-0.1 1,-0.3 98,-0.1 0.078 94.4-113.3-120.5 17.7 76.7 46.3 2.0 15 13 A G - 0 0 14 -4,-0.2 -4,-0.8 -5,-0.1 2,-0.4 0.055 32.3 -73.1 77.5 176.3 73.9 48.2 0.3 16 14 A Y E -A 10 0A 8 17,-0.4 17,-2.9 206,-0.3 2,-0.3 -0.920 43.5-161.8-114.2 139.5 73.7 50.8 -2.4 17 15 A Y E -AC 9 32A 23 -8,-3.4 -8,-2.1 -2,-0.4 2,-0.3 -0.889 8.3-154.8-127.1 154.1 74.7 54.4 -2.0 18 16 A V E -AC 8 31A 2 13,-2.7 13,-3.2 -2,-0.3 2,-0.3 -0.910 28.1-111.3-119.5 146.2 74.2 57.7 -3.7 19 17 A E E + C 0 30A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.621 43.6 170.4 -75.3 133.3 76.4 60.8 -3.7 20 18 A M E - C 0 29A 0 9,-2.9 9,-2.8 -2,-0.3 2,-0.4 -0.916 24.7-139.2-133.2 163.1 74.8 63.8 -1.9 21 19 A T E -DC 88 28A 19 67,-2.5 67,-1.9 -2,-0.3 2,-0.4 -0.977 15.1-168.7-121.7 146.9 76.0 67.2 -0.7 22 20 A V E > +DC 87 27A 0 5,-2.3 5,-2.5 -2,-0.4 65,-0.2 -0.982 45.7 1.7-132.0 144.6 75.1 68.8 2.6 23 21 A G T 5S- 0 0 7 63,-2.0 4,-0.1 -2,-0.4 36,-0.1 0.029 88.4 -44.7 78.7 179.7 75.6 72.4 3.8 24 22 A S T 5S+ 0 0 30 1,-0.1 36,-2.3 2,-0.1 37,-0.3 -0.988 130.1 30.5-134.6 118.6 77.0 75.6 2.3 25 23 A P T 5S- 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.638 120.6-101.0 -66.8 162.6 79.5 75.4 0.9 26 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.272 30.3-158.7 -61.6 132.4 78.6 71.8 -0.2 27 25 A Q E < -C 22 0A 27 -5,-2.5 -5,-2.3 -4,-0.1 2,-0.3 -0.953 17.6-138.4-108.2 119.9 80.1 68.8 1.6 28 26 A T E +C 21 0A 50 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.637 29.4 167.4 -82.0 132.9 80.0 65.7 -0.5 29 27 A L E -C 20 0A 3 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.5 -0.983 35.8-123.2-140.7 149.9 79.1 62.4 1.2 30 28 A N E -C 19 0A 15 -2,-0.3 88,-2.9 -11,-0.2 89,-0.6 -0.861 34.7-164.4 -91.5 128.4 78.1 58.9 0.0 31 29 A I E -Ce 18 119A 0 -13,-3.2 -13,-2.7 -2,-0.5 89,-0.3 -0.953 18.7-123.0-127.8 125.7 74.7 58.0 1.5 32 30 A L E -Ce 17 120A 18 87,-2.9 89,-3.0 -2,-0.5 2,-0.6 -0.406 24.4-131.8 -64.0 133.6 73.1 54.6 1.7 33 31 A V E + e 0 121A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.779 32.0 176.8 -93.2 117.6 69.6 54.4 0.0 34 32 A D E > + e 0 122A 18 87,-2.3 89,-2.3 -2,-0.6 3,-1.1 -0.876 25.2 177.6-131.5 101.0 67.2 52.7 2.5 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.4 1,-0.2 185,-0.2 0.505 81.5 70.5 -81.1 3.7 63.5 52.3 1.7 36 34 A G T 3 S+ 0 0 11 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.279 101.6 39.7-100.2 8.1 63.2 50.5 5.1 37 35 A S < - 0 0 23 -3,-1.1 87,-2.8 84,-0.2 86,-0.2 -0.936 61.9-145.1-150.2 172.2 63.7 53.6 7.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.284 62.8 96.3-132.5 11.6 62.7 57.3 7.4 39 37 A N - 0 0 10 89,-0.1 83,-1.2 98,-0.1 2,-0.7 -0.859 58.1-145.1-105.5 139.2 65.7 59.2 8.9 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.924 35.8 167.9 -95.3 109.9 68.4 61.1 7.0 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.9 -2,-0.7 2,-0.4 -0.997 12.8-176.6-133.2 134.8 71.5 60.5 9.2 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.1 -2,-0.4 77,-0.3 -0.984 35.2 -99.6-133.7 140.2 75.2 61.2 8.5 43 41 A G E + g 0 104A 1 75,-3.0 11,-3.1 -2,-0.4 62,-0.1 -0.270 36.5 175.7 -51.0 135.6 78.4 60.6 10.4 44 42 A A + 0 0 16 60,-2.0 12,-0.2 9,-0.3 -1,-0.1 0.220 57.1 57.9-134.0 12.9 79.5 63.9 12.0 45 43 A A S S- 0 0 35 59,-0.3 2,-2.2 7,-0.1 9,-0.1 -0.952 94.3 -94.1-148.0 153.0 82.6 62.8 13.9 46 44 A P + 0 0 95 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.335 48.4 173.6 -76.9 65.6 85.9 61.1 12.9 47 45 A H > - 0 0 59 -2,-2.2 3,-1.8 1,-0.1 59,-0.0 -0.476 42.4-118.1 -66.0 139.4 85.0 57.5 13.5 48 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.727 110.0 57.6 -58.4 -24.6 88.0 55.4 12.3 49 47 A F T 3 S+ 0 0 69 64,-0.1 2,-0.4 62,-0.0 65,-0.4 0.544 88.7 100.1 -79.0 -13.4 85.9 53.6 9.6 50 48 A L < - 0 0 23 -3,-1.8 3,-0.1 1,-0.1 68,-0.1 -0.673 54.6-163.1 -88.9 130.9 84.8 56.8 7.8 51 49 A H S S- 0 0 121 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.811 82.1 -14.9 -66.0 -37.5 86.3 58.3 4.7 52 50 A R - 0 0 86 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.955 64.1-156.6-159.4 172.0 84.6 61.7 5.5 53 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.978 34.2 -83.8-156.5 158.9 82.0 63.2 7.7 54 52 A Y - 0 0 3 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.580 34.0-161.4 -70.0 122.4 79.6 66.2 8.0 55 53 A Q > - 0 0 63 -2,-0.4 3,-2.1 1,-0.2 4,-0.3 -0.828 6.3-173.7-110.0 88.9 81.4 69.2 9.6 56 54 A R G > S+ 0 0 46 -2,-0.8 3,-1.4 1,-0.3 6,-0.2 0.749 79.4 67.4 -54.0 -28.5 78.6 71.4 10.8 57 55 A Q G 3 S+ 0 0 144 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.688 96.3 54.6 -67.8 -19.4 81.1 74.2 11.7 58 56 A L G < S+ 0 0 95 -3,-2.1 2,-0.6 1,-0.0 -1,-0.2 0.481 93.0 88.8 -91.4 -1.8 81.9 74.7 8.0 59 57 A S X - 0 0 11 -3,-1.4 3,-0.7 -4,-0.3 -36,-0.1 -0.858 51.7-169.8-110.5 117.5 78.2 75.3 7.0 60 58 A S T 3 S+ 0 0 105 -36,-2.3 -1,-0.1 -2,-0.6 -4,-0.0 0.775 91.0 53.4 -69.8 -23.4 76.6 78.8 7.1 61 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.515 78.8 120.0 -96.7 -5.3 73.2 77.2 6.5 62 60 A Y < - 0 0 55 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.329 41.1-170.1 -57.6 134.8 73.2 74.7 9.4 63 61 A R E -H 84 0A 151 21,-2.6 21,-2.4 -2,-0.0 2,-0.2 -0.980 15.6-137.1-131.7 123.3 70.5 75.1 12.1 64 62 A D E -H 83 0A 87 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.525 9.1-165.6 -74.7 138.6 70.5 73.3 15.4 65 63 A L E - 0 0 81 17,-2.2 18,-0.2 2,-0.2 -1,-0.1 0.445 33.4-132.8 -99.6 -5.9 67.1 71.8 16.5 66 64 A R E + 0 0 221 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.904 69.0 105.9 51.1 49.6 68.5 71.3 20.0 67 65 A K E - 0 0 110 15,-0.5 15,-2.8 2,-0.0 -2,-0.2 -0.980 56.3-142.7-149.1 145.9 67.2 67.7 20.3 68 66 A G E -H 81 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.585 5.2-150.1-101.3 172.9 68.9 64.3 20.1 69 67 A V E -H 80 0A 8 11,-1.9 11,-2.7 -2,-0.2 2,-0.4 -0.993 3.7-164.8-140.0 140.0 67.9 60.9 18.6 70 68 A Y E -H 79 0A 125 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.969 5.2-173.3-130.4 119.7 68.9 57.3 19.7 71 69 A V E -H 78 0A 0 7,-3.3 7,-1.6 -2,-0.4 2,-0.1 -0.887 8.1-164.4-117.4 98.9 68.3 54.4 17.4 72 70 A P E -H 77 0A 79 0, 0.0 5,-0.3 0, 0.0 2,-0.3 -0.488 4.6-171.0 -77.9 153.3 68.9 50.9 18.8 73 71 A Y - 0 0 103 3,-2.4 3,-0.3 -2,-0.1 37,-0.0 -0.797 49.0 -81.4-126.5 177.2 69.3 47.7 16.8 74 72 A T S S- 0 0 146 -2,-0.3 3,-0.0 1,-0.2 0, 0.0 0.796 124.0 -1.4 -55.5 -35.3 69.5 44.1 18.0 75 73 A Q S S+ 0 0 157 33,-0.1 -1,-0.2 34,-0.1 2,-0.2 0.167 133.6 29.9-141.9 23.0 73.2 44.4 18.9 76 74 A G - 0 0 13 -3,-0.3 -3,-2.4 33,-0.1 2,-0.3 -0.751 58.1-170.2-152.9-158.9 74.2 48.0 17.9 77 75 A K E -HI 72 108A 18 31,-2.8 31,-2.5 -5,-0.3 2,-0.3 -0.966 17.7-130.6-179.7 165.3 72.9 51.6 17.5 78 76 A W E -HI 71 107A 5 -7,-1.6 -7,-3.3 -2,-0.3 2,-0.3 -0.972 19.3-170.5-134.4 153.7 73.4 55.2 16.2 79 77 A E E +HI 70 106A 62 27,-2.3 26,-2.2 -2,-0.3 27,-1.4 -0.988 15.3 165.0-140.4 141.4 72.8 58.3 18.2 80 78 A G E -HI 69 104A 4 -11,-2.7 -11,-1.9 -2,-0.3 2,-0.5 -0.918 38.3-105.6-155.0 176.2 72.8 61.9 17.0 81 79 A E E -HI 68 103A 82 22,-2.3 22,-3.0 -2,-0.3 2,-0.3 -0.955 39.5-130.3-112.2 124.8 72.1 65.5 17.2 82 80 A L E + I 0 102A 3 -15,-2.8 -17,-2.2 -2,-0.5 -16,-0.5 -0.572 41.4 139.3 -80.5 139.6 69.2 66.8 15.1 83 81 A G E -HI 64 101A 2 18,-2.1 18,-2.7 -2,-0.3 2,-0.3 -0.898 40.0-119.1-153.0 179.1 69.5 69.8 12.8 84 82 A T E +HI 63 100A 17 -21,-2.4 -21,-2.6 -2,-0.3 2,-0.3 -0.943 33.9 153.8-125.0 157.3 68.5 71.2 9.4 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.3 -2,-0.3 2,-0.4 -0.946 48.3 -73.0-162.2 176.4 70.7 72.2 6.4 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.677 47.7-169.8 -86.2 130.0 70.6 72.5 2.7 87 85 A V E +DI 22 97A 0 10,-3.1 10,-2.6 -2,-0.4 2,-0.3 -0.947 9.8 173.0-124.4 139.6 70.8 69.2 0.8 88 86 A S E -D 21 0A 28 -67,-1.9 -67,-2.5 -2,-0.4 8,-0.1 -0.929 26.4-140.4-137.3 162.3 71.3 68.4 -2.9 89 87 A I > - 0 0 6 4,-0.5 3,-1.9 6,-0.5 -69,-0.2 -0.915 12.8-158.0-127.3 97.8 71.9 65.3 -5.0 90 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.831 95.3 37.1 -44.7 -48.8 74.5 66.0 -7.7 91 89 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.381 116.1 68.5-100.9 47.6 73.3 63.2 -10.0 92 90 A G S < S- 0 0 3 -3,-1.9 -89,-0.1 1,-0.3 76,-0.0 -0.530 102.0 -30.9-136.1-156.2 69.7 63.8 -9.1 93 91 A P - 0 0 16 0, 0.0 2,-1.7 0, 0.0 -4,-0.5 -0.288 65.4-107.2 -65.1 155.6 67.1 66.6 -9.7 94 92 A N S S+ 0 0 163 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.480 82.6 103.9 -84.7 66.0 68.5 70.2 -10.0 95 93 A V - 0 0 40 -2,-1.7 -6,-0.5 -6,-0.2 2,-0.4 -0.934 58.2-143.5-142.1 160.8 67.2 71.3 -6.7 96 94 A T - 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