==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-JUN-08 3DM6 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.LINDBERG,N.BORKAKOTI,S.NYSTROM . 1104 12 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 742 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 321 29.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 137 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.2 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 6 0 0 0 3 0 0 0 0 2 0 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 . 5 16 6 9 10 13 2 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 3 0 5 1 0 0 0 0 0 0 0 1 2 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 62 0, 0.0 2,-0.5 0, 0.0 166,-0.0 0.000 360.0 360.0 360.0 -15.0 -26.5 13.9 21.7 2 47PA F >> + 0 0 52 1,-0.1 4,-1.8 91,-0.1 3,-0.8 -0.648 360.0 51.3 124.7 -67.7 -23.4 12.3 20.1 3 48PA V T 34 S+ 0 0 2 -2,-0.5 3,-0.2 1,-0.2 851,-0.1 0.910 110.0 58.4 -55.3 -41.9 -22.7 13.9 16.7 4 1 A E T 34 S+ 0 0 83 1,-0.2 -1,-0.2 849,-0.1 850,-0.0 0.740 109.8 43.2 -54.0 -27.2 -23.1 17.1 18.8 5 2 A M T X4 S+ 0 0 4 -3,-0.8 3,-1.4 2,-0.0 161,-0.6 0.720 85.1 106.2 -98.5 -26.2 -20.2 15.8 20.9 6 3 A V T 3< S+ 0 0 2 -4,-1.8 159,-0.1 1,-0.3 -4,-0.0 -0.325 90.6 15.6 -59.6 136.9 -17.8 14.5 18.2 7 4 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.725 82.2 136.2 66.1 29.7 -14.8 16.9 17.8 8 5 A N < + 0 0 11 -3,-1.4 12,-0.5 84,-0.1 2,-0.5 0.365 51.0 78.9 -86.3 6.8 -15.5 18.7 21.2 9 6 A L E +AB 19 164A 1 155,-2.4 155,-0.8 10,-0.1 2,-0.2 -0.961 51.8 171.4-121.2 126.7 -11.8 18.7 22.2 10 7 A R E +AB 18 163A 130 8,-1.7 8,-2.7 -2,-0.5 2,-0.3 -0.737 7.1 150.8-115.4 170.5 -9.0 21.0 21.0 11 8 A G - 0 0 9 151,-1.5 2,-0.4 -2,-0.2 6,-0.1 -0.909 43.5-102.9 180.0 166.3 -5.5 21.6 22.1 12 9 A K > - 0 0 123 4,-0.4 3,-2.7 104,-0.3 4,-0.4 -0.903 61.5 -80.3-102.0 136.9 -2.0 22.7 20.9 13 10 A S T 3 S+ 0 0 57 -2,-0.4 -1,-0.1 1,-0.3 146,-0.1 0.010 114.4 2.6 -39.3 122.9 0.4 19.9 20.3 14 11 A G T 3 S+ 0 0 30 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.494 111.9 87.4 80.4 6.7 1.9 18.8 23.6 15 12 A Q S < S- 0 0 59 -3,-2.7 -2,-0.1 1,-0.1 98,-0.1 0.396 93.9 -91.3-119.0 1.4 -0.1 21.1 25.9 16 13 A G - 0 0 22 -4,-0.4 2,-0.4 17,-0.0 -4,-0.4 0.168 30.7 -89.9 107.3 145.0 -3.2 19.1 26.6 17 14 A Y - 0 0 10 204,-0.3 17,-2.6 17,-0.3 2,-0.3 -0.728 42.6-176.0 -91.0 134.6 -6.8 18.4 25.4 18 15 A Y E -AC 10 33A 10 -8,-2.7 -8,-1.7 -2,-0.4 2,-0.3 -0.906 15.5-151.3-128.5 157.7 -9.5 20.6 26.7 19 16 A V E -AC 9 32A 4 13,-2.3 13,-3.2 -2,-0.3 2,-0.2 -0.870 30.1-107.8-120.6 151.9 -13.3 20.7 26.4 20 17 A E E + C 0 31A 57 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.620 45.1 167.8 -78.6 143.6 -15.4 23.9 26.7 21 18 A M E - C 0 30A 1 9,-2.5 9,-3.1 -2,-0.2 2,-0.4 -0.951 25.1-135.8-148.0 167.9 -17.5 24.2 29.8 22 19 A T E -DC 89 29A 18 67,-2.3 67,-1.7 -2,-0.3 2,-0.4 -0.997 14.5-171.5-133.1 133.5 -19.6 26.8 31.6 23 20 A V E > +DC 88 28A 2 5,-1.8 5,-1.6 -2,-0.4 65,-0.2 -0.931 47.9 7.7-123.5 141.9 -19.7 27.6 35.3 24 21 A G T 5S- 0 0 6 63,-1.8 4,-0.2 -2,-0.4 36,-0.1 0.067 88.4 -52.9 82.7 168.0 -22.1 30.0 37.2 25 22 A S T 5S+ 0 0 33 2,-0.1 36,-2.0 -3,-0.0 37,-0.3 -0.997 129.3 37.1-125.2 117.8 -25.3 32.0 36.4 26 23 A P T 5S- 0 0 93 0, 0.0 36,-0.1 0, 0.0 2,-0.1 0.634 120.0-104.4 -60.9 161.9 -24.9 33.8 34.0 27 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.373 30.0-155.0 -63.6 133.5 -22.7 31.1 32.3 28 25 A Q E < -C 23 0A 28 -5,-1.6 -5,-1.8 -4,-0.2 2,-0.4 -0.966 15.4-136.1-109.7 120.1 -19.0 31.7 32.2 29 26 A T E +C 22 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.619 32.1 166.4 -82.3 126.6 -17.2 30.0 29.3 30 27 A L E -C 21 0A 3 -9,-3.1 -9,-2.5 -2,-0.4 2,-0.5 -0.984 36.7-125.1-138.3 146.4 -13.9 28.3 30.2 31 28 A N E -C 20 0A 2 -2,-0.3 88,-3.3 -11,-0.2 89,-0.9 -0.848 32.5-163.1 -90.2 125.5 -11.6 25.8 28.5 32 29 A I E -Ce 19 120A 2 -13,-3.2 -13,-2.3 -2,-0.5 89,-0.3 -0.938 16.8-125.3-123.6 122.5 -11.1 22.8 30.8 33 30 A L E -Ce 18 121A 15 87,-2.9 89,-3.7 -2,-0.5 2,-0.8 -0.415 23.7-128.7 -67.4 131.9 -8.3 20.2 30.5 34 31 A V E + e 0 122A 1 -17,-2.6 2,-0.5 87,-0.2 -17,-0.3 -0.741 34.6 177.9 -86.6 113.4 -9.6 16.6 30.4 35 32 A D E > + e 0 123A 7 87,-3.1 89,-2.5 -2,-0.8 3,-0.7 -0.900 24.4 173.3-129.0 108.5 -7.7 14.7 33.0 36 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.6 1,-0.2 183,-0.1 0.515 78.6 71.3 -86.2 -9.2 -8.3 11.0 33.8 37 34 A G T 3 S+ 0 0 11 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.129 103.2 38.0 -93.1 16.4 -5.3 10.9 36.2 38 35 A S < - 0 0 9 -3,-0.7 87,-3.7 84,-0.1 92,-0.1 -0.933 60.6-143.3-155.1-173.5 -7.1 13.1 38.8 39 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.271 62.0 99.7-143.0 4.4 -10.4 13.8 40.6 40 37 A N - 0 0 4 98,-0.1 83,-1.2 89,-0.1 2,-0.5 -0.857 56.5-146.5-101.8 137.5 -10.7 17.5 41.3 41 38 A F E +F 122 0A 8 -2,-0.4 62,-1.5 81,-0.2 2,-0.3 -0.907 37.7 164.3 -91.8 126.7 -12.7 19.9 39.1 42 39 A A E -Fg 121 103A 0 79,-2.3 79,-3.0 -2,-0.5 2,-0.4 -0.983 20.9-174.4-154.7 138.0 -10.7 23.2 39.3 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-3.5 -2,-0.3 77,-0.3 -0.967 39.3 -97.2-133.0 143.7 -10.5 26.5 37.5 44 41 A G E + g 0 105A 2 75,-2.8 11,-2.6 -2,-0.4 62,-0.2 -0.415 38.8 178.7 -51.9 129.9 -8.3 29.6 37.7 45 42 A A + 0 0 11 60,-3.0 12,-0.2 9,-0.2 -1,-0.1 -0.070 59.8 43.5-130.2 30.5 -10.2 32.0 39.9 46 43 A A S S- 0 0 26 59,-0.1 9,-0.1 7,-0.1 7,-0.1 -0.945 97.3 -74.2-172.2 148.5 -7.7 34.9 39.9 47 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.077 49.8 172.8 -56.1 158.3 -5.4 36.8 37.4 48 45 A H > - 0 0 50 3,-0.5 3,-0.9 -4,-0.1 5,-0.0 -0.937 45.6-111.1-165.1 140.2 -2.3 35.0 36.2 49 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.756 119.9 38.4 -45.9 -30.8 0.4 35.8 33.5 50 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.6 -3,-0.0 65,-0.3 0.581 94.7 92.5-101.2 -13.3 -0.9 32.8 31.4 51 48 A L < - 0 0 18 -3,-0.9 -3,-0.5 1,-0.2 3,-0.1 -0.752 44.8-177.0 -85.6 117.2 -4.7 33.1 32.0 52 49 A H S S+ 0 0 160 -2,-0.6 2,-0.3 1,-0.2 -1,-0.2 0.523 78.0 5.7 -82.7 -10.7 -6.5 35.2 29.3 53 50 A R S S- 0 0 94 -7,-0.1 2,-0.3 -3,-0.1 -1,-0.2 -0.980 70.3-178.8-161.0 166.8 -9.7 34.6 31.4 54 51 A Y - 0 0 71 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.978 34.5 -72.0-162.3 175.3 -11.1 33.2 34.6 55 52 A Y - 0 0 2 -11,-2.6 2,-0.5 -2,-0.3 -31,-0.1 -0.591 32.7-169.2 -78.2 128.5 -13.8 32.3 37.1 56 53 A Q > - 0 0 69 -2,-0.3 3,-0.7 1,-0.1 -10,-0.1 -0.917 1.0-172.0-122.1 99.1 -15.3 35.2 39.0 57 54 A R G > S+ 0 0 41 -2,-0.5 3,-1.3 1,-0.2 6,-0.3 0.863 80.4 62.5 -61.0 -42.1 -17.4 33.8 41.8 58 55 A Q G 3 S+ 0 0 155 1,-0.3 -1,-0.2 3,-0.1 2,-0.1 0.827 95.2 63.5 -56.6 -33.3 -19.0 37.1 42.8 59 56 A L G < S+ 0 0 95 -3,-0.7 2,-0.4 2,-0.1 -1,-0.3 0.010 89.5 89.1 -79.2 27.8 -20.6 37.4 39.3 60 57 A S X - 0 0 11 -3,-1.3 3,-0.9 -36,-0.1 -36,-0.1 -0.952 56.2-167.2-133.8 114.2 -22.6 34.2 40.1 61 58 A S T 3 S+ 0 0 113 -36,-2.0 -1,-0.1 -2,-0.4 -3,-0.1 0.486 95.9 52.0 -71.6 -1.0 -26.0 34.3 41.7 62 59 A T T 3 S+ 0 0 29 -37,-0.3 2,-0.3 -5,-0.2 -1,-0.2 0.481 77.5 118.7-115.5 -6.7 -25.5 30.5 42.1 63 60 A Y < - 0 0 49 -3,-0.9 2,-0.5 -6,-0.3 23,-0.2 -0.491 39.9-170.2 -70.0 123.3 -22.0 30.3 43.8 64 61 A R E -H 85 0A 156 21,-1.5 21,-1.3 -2,-0.3 -1,-0.1 -0.864 16.6-142.1-116.4 93.0 -22.0 28.8 47.3 65 62 A D E -H 84 0A 82 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.305 6.1-159.6 -48.0 125.6 -18.7 29.1 49.1 66 63 A L E - 0 0 68 17,-1.8 18,-0.2 2,-0.2 -1,-0.2 0.463 28.9-131.1 -91.2 -7.9 -18.0 25.9 51.1 67 64 A R E + 0 0 212 16,-0.6 483,-0.3 1,-0.2 2,-0.2 0.360 68.0 116.2 78.6 -3.3 -15.5 27.7 53.4 68 65 A K E - 0 0 82 15,-0.2 15,-2.6 481,-0.1 -1,-0.2 -0.632 56.3-138.3 -95.9 152.7 -12.8 25.0 52.9 69 66 A G E -H 82 0A 15 479,-0.3 2,-0.3 476,-0.2 13,-0.2 -0.592 17.5-159.3 -97.6 169.1 -9.4 25.4 51.3 70 67 A V E -H 81 0A 3 11,-1.8 11,-2.5 -2,-0.2 2,-0.4 -0.979 10.9-165.9-155.4 139.9 -7.8 22.8 49.0 71 68 A Y E -H 80 0A 28 -2,-0.3 9,-0.3 9,-0.3 -2,-0.0 -0.990 7.8-170.9-125.9 132.2 -4.3 21.9 47.9 72 69 A V E -H 79 0A 7 7,-3.9 7,-1.9 -2,-0.4 2,-0.5 -0.949 3.0-165.6-130.7 115.1 -3.6 19.6 44.9 73 70 A P E -H 78 0A 42 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.836 9.6-177.7 -94.9 126.6 -0.1 18.3 44.0 74 71 A Y - 0 0 52 3,-2.4 -36,-0.0 -2,-0.5 -2,-0.0 -0.664 44.3-103.5-105.9 173.7 0.5 16.8 40.6 75 72 A T S S+ 0 0 105 -2,-0.2 -1,-0.1 1,-0.1 3,-0.0 0.967 119.6 31.7 -52.3 -52.3 3.6 15.2 39.2 76 73 A Q S S- 0 0 169 -3,-0.1 2,-0.2 35,-0.0 35,-0.1 0.997 128.0 -13.6 -73.9 -76.8 4.1 18.5 37.2 77 74 A G - 0 0 6 34,-0.1 -3,-2.4 -4,-0.0 2,-0.3 -0.412 60.1-137.3-116.6-161.0 2.8 21.5 39.0 78 75 A K E -HI 73 109A 41 31,-2.2 31,-3.4 -5,-0.2 2,-0.3 -0.981 13.6-177.8-155.6 156.0 0.6 22.3 41.9 79 76 A W E -HI 72 108A 0 -7,-1.9 -7,-3.9 -2,-0.3 2,-0.3 -0.985 7.2-163.0-151.9 163.6 -2.2 24.6 43.1 80 77 A E E +HI 71 107A 18 27,-2.1 26,-1.3 -2,-0.3 27,-1.2 -0.905 25.3 130.8-134.1 165.9 -4.4 25.5 46.0 81 78 A G E -HI 70 105A 5 -11,-2.5 -11,-1.8 -2,-0.3 2,-0.5 -0.985 48.2 -44.2 174.8-156.0 -7.6 27.4 46.4 82 79 A E E -HI 69 104A 80 22,-2.1 22,-3.5 -2,-0.3 -13,-0.2 -0.809 42.3-136.6-111.3 128.0 -11.0 27.8 47.7 83 80 A L E + I 0 103A 1 -15,-2.6 -17,-1.8 -2,-0.5 -16,-0.6 -0.528 40.0 133.4 -83.0 148.3 -13.7 25.1 47.6 84 81 A G E -HI 65 102A 0 18,-1.7 18,-4.1 -19,-0.3 2,-0.3 -0.952 42.7-113.8-172.3 173.9 -17.3 25.8 46.6 85 82 A T E +HI 64 101A 16 -21,-1.3 -21,-1.5 -2,-0.3 2,-0.3 -0.821 33.6 155.5-119.0 166.0 -20.1 24.6 44.4 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.4 -2,-0.3 2,-0.4 -0.955 45.5 -73.9-169.2-175.9 -21.8 26.0 41.4 87 84 A L E - I 0 99A 49 -2,-0.3 -63,-1.8 12,-0.2 2,-0.4 -0.801 47.0-175.1 -99.2 133.2 -23.8 25.1 38.3 88 85 A V E +DI 23 98A 1 10,-2.8 10,-3.0 -2,-0.4 2,-0.3 -0.985 10.0 167.8-135.3 136.0 -21.9 23.5 35.4 89 86 A S E -DI 22 97A 26 -67,-1.7 -67,-2.3 -2,-0.4 8,-0.2 -0.963 29.1-131.1-142.1 161.9 -22.8 22.4 31.9 90 87 A I > - 0 0 10 6,-0.5 3,-2.7 4,-0.5 6,-0.2 -0.911 11.1-154.6-121.3 101.4 -21.0 21.3 28.8 91 88 A P T 3 S+ 0 0 51 0, 0.0 -1,-0.2 0, 0.0 -70,-0.1 0.842 98.6 30.2 -37.6 -60.2 -22.0 23.2 25.6 92 89 A H T 3 S+ 0 0 101 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.197 116.9 72.2 -97.9 39.4 -21.0 20.3 23.2 93 90 A G S < S- 0 0 1 -3,-2.7 -91,-0.1 1,-0.4 74,-0.1 -0.414 102.1 -33.6-123.2-156.6 -21.7 17.6 25.8 94 91 A P - 0 0 18 0, 0.0 2,-1.2 0, 0.0 -4,-0.5 -0.164 65.4-106.4 -58.2 163.5 -25.0 16.3 27.1 95 92 A N S S+ 0 0 159 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.542 82.8 101.3 -94.9 65.7 -27.9 18.7 27.5 96 93 A V - 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