==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAY-13 3WB4 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.YONEZAWA,K.FUJIWARA,T.YAMAMOTO,K.HATTORI,H.YAMAKAWA,C.MUTO . 360 5 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 108 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 . 1 0.3 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 . 2 0.6 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 . 45 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 35 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.9 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 1 0 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 . 3 3 3 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 0 108 0, 0.0 3,-2.1 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 36.1 15.3 27.8 16.9 2 0 A V T 34 + 0 0 87 1,-0.3 171,-0.0 2,-0.2 0, 0.0 0.701 360.0 74.9 -57.2 -21.1 18.8 28.8 18.2 3 1 A E T 34 S+ 0 0 104 1,-0.2 -1,-0.3 3,-0.0 165,-0.0 0.940 105.3 31.2 -42.4 -55.5 19.7 26.2 15.6 4 2 A M T X4 S+ 0 0 5 -3,-2.1 3,-1.6 165,-0.1 163,-0.7 0.523 90.7 117.0 -95.6 -6.9 18.9 28.7 12.9 5 3 A V T 3< S+ 0 0 51 -4,-0.9 161,-0.1 1,-0.3 -3,-0.0 -0.388 86.8 8.5 -67.3 134.9 19.8 32.0 14.6 6 4 A D T 3 S+ 0 0 95 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.676 85.2 134.5 69.7 18.8 22.7 33.9 13.0 7 5 A N < + 0 0 16 -3,-1.6 12,-0.5 84,-0.1 2,-0.4 0.374 49.6 84.1 -79.3 6.6 22.7 31.5 10.0 8 6 A L E +AB 18 165A 0 157,-2.3 157,-1.3 10,-0.1 2,-0.3 -0.909 52.4 169.3-111.8 136.3 22.9 34.4 7.5 9 7 A R E +AB 17 164A 84 8,-2.4 8,-3.0 -2,-0.4 2,-0.3 -0.836 8.8 135.2-130.8 173.3 26.1 36.1 6.4 10 8 A G E -AB 16 163A 2 153,-1.0 153,-2.6 -2,-0.3 2,-0.4 -0.962 44.5 -95.1 171.3 179.4 27.1 38.6 3.7 11 9 A K E > - B 0 162A 55 4,-0.6 3,-2.5 -2,-0.3 4,-0.3 -0.951 55.5 -82.6-119.5 148.7 28.9 41.7 2.7 12 10 A S T 3 S+ 0 0 74 149,-3.3 150,-0.0 -2,-0.4 4,-0.0 -0.213 115.7 4.1 -48.1 120.8 27.4 45.2 2.5 13 11 A G T 3 S+ 0 0 62 1,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.141 113.1 87.3 91.1 -17.6 25.6 45.7 -0.8 14 12 A Q S < S- 0 0 45 -3,-2.5 -2,-0.2 1,-0.3 98,-0.1 0.200 91.9-113.6-104.6 13.7 26.2 42.0 -1.9 15 13 A G - 0 0 20 -4,-0.3 -4,-0.6 -5,-0.1 2,-0.4 0.012 31.3 -69.9 86.0 170.8 23.1 40.4 -0.3 16 14 A Y E -A 10 0A 12 206,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.878 47.0-166.4-103.9 136.9 22.5 37.8 2.5 17 15 A Y E -AC 9 32A 30 -8,-3.0 -8,-2.4 -2,-0.4 2,-0.3 -0.918 10.5-157.6-124.5 152.8 23.5 34.2 2.0 18 16 A V E -AC 8 31A 2 13,-2.7 13,-2.5 -2,-0.3 2,-0.4 -0.919 29.0-111.0-120.1 147.1 22.7 30.9 3.8 19 17 A E E + C 0 30A 62 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.664 42.0 172.3 -79.5 134.1 24.8 27.8 3.6 20 18 A M E - C 0 29A 0 9,-2.8 9,-2.9 -2,-0.4 2,-0.4 -0.931 23.2-140.2-131.5 157.2 23.2 24.9 1.8 21 19 A T E -DC 88 28A 21 67,-2.6 67,-2.3 -2,-0.3 2,-0.4 -0.965 16.5-170.2-116.6 148.3 24.4 21.5 0.7 22 20 A V E > +DC 87 27A 0 5,-1.9 5,-2.5 -2,-0.4 65,-0.2 -0.987 43.8 5.9-134.4 138.1 23.5 19.9 -2.6 23 21 A G T 5S- 0 0 5 63,-2.6 4,-0.1 -2,-0.4 36,-0.1 -0.022 88.1 -49.1 89.6 172.4 24.0 16.3 -3.9 24 22 A S T 5S+ 0 0 34 2,-0.1 36,-2.8 1,-0.1 37,-0.4 -0.984 131.6 31.7-132.4 117.0 25.3 13.1 -2.5 25 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.624 120.8-104.4 -67.5 160.5 27.8 13.3 -1.0 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.281 28.6-155.4 -67.1 133.4 26.9 16.8 0.0 27 25 A Q E < -C 22 0A 27 -5,-2.5 -5,-1.9 -4,-0.1 2,-0.3 -0.937 18.0-132.7-104.2 124.0 28.5 19.8 -1.7 28 26 A T E +C 21 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.590 32.5 170.2 -77.7 131.9 28.6 22.9 0.5 29 27 A L E -C 20 0A 2 -9,-2.9 -9,-2.8 -2,-0.3 2,-0.5 -0.990 33.4-128.6-138.7 147.0 27.5 26.2 -1.3 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.8 -11,-0.2 89,-0.7 -0.861 32.4-164.4 -94.0 133.3 26.7 29.7 -0.1 31 29 A I E -Ce 18 119A 1 -13,-2.5 -13,-2.7 -2,-0.5 89,-0.3 -0.974 19.0-124.3-133.1 123.1 23.3 30.8 -1.5 32 30 A L E -Ce 17 120A 20 87,-3.0 89,-3.2 -2,-0.4 2,-0.7 -0.406 26.0-130.5 -64.2 134.4 21.8 34.2 -1.7 33 31 A V E + e 0 121A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.788 33.2 177.7 -92.2 116.5 18.4 34.5 0.1 34 32 A D E > + e 0 122A 17 87,-2.5 89,-2.7 -2,-0.7 3,-1.1 -0.843 27.0 176.5-132.7 99.2 16.0 36.1 -2.4 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.473 81.1 72.1 -76.8 2.7 12.3 36.6 -1.6 36 34 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.317 101.1 32.5-100.1 7.5 12.1 38.4 -5.0 37 35 A S < - 0 0 6 -3,-1.1 87,-3.2 84,-0.2 92,-0.1 -0.911 62.3-142.1-150.1 179.7 12.4 35.3 -7.2 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.243 61.9 101.3-134.9 8.8 11.4 31.6 -7.2 39 37 A N - 0 0 6 89,-0.1 83,-1.1 98,-0.1 2,-0.8 -0.835 58.9-143.4-101.0 137.1 14.2 29.6 -8.8 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.895 37.7 169.9 -89.1 112.6 16.8 27.7 -7.0 41 39 A A E -Fg 120 102A 0 79,-2.4 79,-2.8 -2,-0.8 2,-0.4 -0.987 13.6-175.6-136.8 129.6 19.9 28.3 -9.2 42 40 A V E -Fg 119 103A 0 60,-2.3 62,-2.9 -2,-0.4 77,-0.3 -0.957 34.5-105.5-131.7 138.6 23.6 27.5 -8.6 43 41 A G E + g 0 104A 1 75,-3.2 11,-3.1 -2,-0.4 62,-0.1 -0.358 35.7 179.2 -53.8 135.0 26.8 28.2 -10.4 44 42 A A + 0 0 13 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.081 56.6 51.0-131.6 18.8 27.8 24.8 -11.9 45 43 A A S S- 0 0 37 59,-0.2 2,-2.8 7,-0.1 5,-0.1 -0.977 96.4 -85.7-157.6 155.8 31.0 25.8 -13.7 46 44 A P + 0 0 92 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.271 47.8 171.1 -73.7 61.9 34.3 27.6 -12.9 47 45 A H > - 0 0 59 -2,-2.8 3,-2.0 1,-0.1 -2,-0.0 -0.539 42.9-122.0 -57.8 130.0 33.4 31.1 -13.5 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.667 107.4 58.9 -59.0 -18.7 36.5 33.0 -12.1 49 47 A F T 3 S+ 0 0 76 64,-0.1 65,-0.4 65,-0.0 2,-0.3 0.620 88.3 95.6 -82.6 -13.1 34.4 35.0 -9.6 50 48 A L < - 0 0 22 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.601 56.9-162.2 -87.6 133.0 33.1 31.9 -7.9 51 49 A H S S- 0 0 118 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.785 82.4 -2.9 -73.7 -28.1 34.7 30.3 -4.7 52 50 A R - 0 0 81 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.949 64.4-161.4-157.4 162.3 32.8 27.1 -5.5 53 51 A Y - 0 0 74 -2,-0.3 -9,-0.3 -9,-0.1 2,-0.2 -0.989 33.9 -92.3-156.3 155.4 30.3 25.5 -7.8 54 52 A Y - 0 0 1 -11,-3.1 2,-0.6 -2,-0.3 3,-0.1 -0.496 33.4-161.6 -66.1 129.0 27.9 22.6 -8.1 55 53 A Q > - 0 0 58 -2,-0.2 3,-1.9 1,-0.2 4,-0.3 -0.874 6.6-172.8-117.3 96.0 29.6 19.6 -9.7 56 54 A R G > S+ 0 0 50 -2,-0.6 3,-2.4 1,-0.3 6,-0.3 0.848 78.6 68.8 -59.2 -30.2 26.8 17.3 -10.9 57 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.684 96.5 54.4 -65.1 -18.3 29.3 14.6 -11.9 58 56 A L G < S+ 0 0 95 -3,-1.9 2,-0.6 1,-0.0 -1,-0.3 0.482 91.2 92.2 -90.2 -3.8 30.1 14.0 -8.2 59 57 A S X - 0 0 13 -3,-2.4 3,-1.0 -4,-0.3 -36,-0.1 -0.826 50.3-170.9-107.7 116.7 26.5 13.4 -7.2 60 58 A S T 3 S+ 0 0 105 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.585 91.5 51.5 -74.5 -9.3 25.0 10.0 -7.1 61 59 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.364 80.2 120.0-111.4 4.5 21.5 11.5 -6.6 62 60 A Y < - 0 0 51 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.427 41.6-167.9 -66.2 140.3 21.5 14.0 -9.5 63 61 A R E -H 84 0A 145 21,-2.2 21,-2.3 -2,-0.1 2,-0.3 -0.980 16.4-134.2-135.8 124.2 18.8 13.6 -12.1 64 62 A D E -H 83 0A 91 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.587 10.2-165.9 -77.9 128.9 18.8 15.5 -15.4 65 63 A L E - 0 0 79 17,-2.5 18,-0.2 -2,-0.3 -1,-0.1 0.558 32.2-135.1 -89.2 -9.2 15.5 17.1 -16.4 66 64 A R E + 0 0 103 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.927 66.4 108.4 55.0 51.3 16.8 17.6 -19.9 67 65 A K E - 0 0 64 15,-0.4 15,-3.2 2,-0.0 2,-0.3 -0.953 54.3-147.6-153.3 135.9 15.6 21.2 -20.3 68 66 A G E -H 81 0A 55 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.733 8.4-151.7-102.8 157.4 17.5 24.5 -20.3 69 67 A V E -H 80 0A 5 11,-2.3 11,-2.4 -2,-0.3 2,-0.5 -0.986 5.0-156.7-129.2 139.8 16.4 27.9 -19.1 70 68 A Y E -H 79 0A 142 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.979 15.4-175.2-114.7 120.6 17.3 31.4 -20.2 71 69 A V E +H 78 0A 0 7,-2.8 7,-2.2 -2,-0.5 2,-0.3 -0.861 3.6 178.9-125.5 93.8 16.8 34.0 -17.5 72 70 A P E -H 77 0A 63 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.692 2.0-176.7 -95.3 152.4 17.4 37.6 -18.4 73 71 A Y - 0 0 82 3,-2.1 -2,-0.0 -2,-0.3 0, 0.0 -0.631 45.7 -91.1-126.6-169.7 17.0 40.6 -16.0 74 72 A T S S+ 0 0 149 -2,-0.2 3,-0.1 3,-0.0 -1,-0.0 0.818 124.0 16.8 -74.5 -32.9 17.2 44.4 -16.3 75 73 A Q S S+ 0 0 92 1,-0.2 35,-0.1 34,-0.0 2,-0.1 0.785 129.9 8.6 -97.6 -81.4 20.9 44.2 -15.3 76 74 A G - 0 0 5 33,-0.3 -3,-2.1 -4,-0.1 2,-0.3 -0.284 56.6-154.6-102.7-179.3 22.2 40.6 -15.6 77 75 A K E -HI 72 108A 76 31,-2.4 31,-3.0 -5,-0.2 2,-0.3 -0.985 3.0-165.6-148.8 155.4 21.3 37.3 -17.0 78 76 A W E -HI 71 107A 3 -7,-2.2 -7,-2.8 -2,-0.3 2,-0.3 -0.987 4.3-158.8-139.6 155.8 22.0 33.6 -16.5 79 77 A E E +HI 70 106A 41 27,-3.2 26,-2.0 -2,-0.3 27,-1.4 -0.956 23.4 157.7-126.1 148.9 21.4 30.4 -18.5 80 78 A G E -HI 69 104A 2 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.4 -0.974 39.5-101.2-162.3-179.4 21.3 26.9 -17.2 81 79 A E E -HI 68 103A 83 22,-2.3 22,-3.0 -2,-0.3 2,-0.3 -0.916 38.1-129.7-114.0 132.0 20.4 23.2 -17.3 82 80 A L E + I 0 102A 6 -15,-3.2 -17,-2.5 -2,-0.4 -16,-0.6 -0.624 41.2 137.0 -87.6 138.3 17.5 21.9 -15.1 83 81 A G E -HI 64 101A 0 18,-2.1 18,-2.8 -2,-0.3 2,-0.3 -0.876 41.2-116.4-151.7-174.8 17.7 18.9 -12.8 84 82 A T E +HI 63 100A 18 -21,-2.3 -21,-2.2 -2,-0.3 2,-0.3 -0.942 33.1 159.2-126.2 157.4 16.8 17.7 -9.4 85 83 A D E - I 0 99A 0 14,-1.9 14,-2.7 -2,-0.3 2,-0.3 -0.972 46.5 -78.2-162.7 169.4 18.9 16.7 -6.4 86 84 A L E - I 0 98A 46 -2,-0.3 -63,-2.6 12,-0.2 2,-0.4 -0.616 49.0-169.7 -77.8 137.0 18.9 16.2 -2.6 87 85 A V E +DI 22 97A 1 10,-2.4 10,-2.5 -2,-0.3 2,-0.3 -0.989 9.5 176.5-135.4 134.5 19.2 19.5 -0.8 88 86 A S E -D 21 0A 25 -67,-2.3 -67,-2.6 -2,-0.4 8,-0.1 -0.898 24.8-142.7-132.8 165.1 19.8 20.3 2.9 89 87 A I > - 0 0 8 4,-0.5 3,-2.1 6,-0.4 -69,-0.2 -0.891 12.1-160.6-128.7 97.0 20.4 23.4 5.1 90 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.852 94.5 38.9 -51.2 -44.9 23.0 22.6 7.8 91 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.212 116.2 66.8 -98.0 44.3 21.9 25.6 10.0 92 90 A G S < S- 0 0 1 -3,-2.1 76,-0.1 1,-0.4 -72,-0.0 -0.547 102.1 -32.7-135.9-158.8 18.2 25.0 9.2 93 91 A P - 0 0 19 0, 0.0 2,-1.3 0, 0.0 -4,-0.5 -0.149 65.1-107.2 -63.2 165.3 15.7 22.2 9.8 94 92 A N S S+ 0 0 151 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.543 80.4 98.0-100.1 69.2 16.9 18.7 10.0 95 93 A V - 0 0 45 -2,-1.3 -6,-0.4 -6,-0.1 2,-0.4 -0.922 57.8-140.4-144.5 167.9 15.6 17.3 6.7 96 94 A T - 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