==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-NOV-05 2F3F . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1129 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46991.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 67.5 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 . 325 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 3 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 . 136 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.6 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 . 12 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 7 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 . 8 11 6 9 8 12 3 0 0 0 3 0 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 0 118 0, 0.0 3,-0.8 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 18.9 56.7 -0.2 31.0 2 47PA F G >> + 0 0 64 1,-0.2 3,-2.3 2,-0.2 4,-0.8 0.634 360.0 88.1 -79.4 -13.8 52.9 -0.1 30.6 3 48PA V G >4 S+ 0 0 112 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.811 83.3 59.3 -57.8 -30.8 52.2 1.5 34.0 4 1 A E G <4 S+ 0 0 141 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.684 103.9 52.0 -70.2 -17.1 52.7 4.9 32.4 5 2 A M G X4 S+ 0 0 10 -3,-2.3 3,-1.6 -4,-0.1 160,-0.7 0.627 81.1 111.7 -94.0 -12.9 49.8 4.2 30.0 6 3 A V T << S+ 0 0 51 -4,-0.8 158,-0.1 -3,-0.5 -3,-0.0 -0.357 88.9 10.2 -60.5 137.2 47.3 3.1 32.6 7 4 A D T 3 S+ 0 0 113 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.737 83.7 136.4 66.6 24.0 44.5 5.6 32.9 8 5 A N < + 0 0 13 -3,-1.6 12,-0.5 84,-0.1 2,-0.4 0.401 53.3 78.5 -84.7 7.7 45.6 7.5 29.7 9 6 A L E -AB 19 163A 0 154,-2.2 154,-1.8 10,-0.1 2,-0.3 -0.924 57.6-173.6-115.6 139.0 41.9 7.7 28.5 10 7 A R E +A 18 0A 132 8,-2.1 8,-2.1 -2,-0.4 2,-0.1 -0.755 37.9 57.9-117.4 172.3 39.2 10.1 29.6 11 8 A G E -A 17 0A 23 -2,-0.3 2,-0.2 6,-0.2 6,-0.2 -0.402 66.3 -84.8 105.7-179.5 35.6 10.3 28.8 12 9 A K E > -A 16 0A 135 4,-0.8 4,-1.7 -2,-0.1 3,-0.3 -0.703 34.6-101.9-124.3 171.9 32.4 8.2 29.0 13 10 A S T 4 S+ 0 0 8 -2,-0.2 3,-0.2 1,-0.2 313,-0.2 0.950 122.2 42.5 -56.2 -52.7 30.5 5.6 27.1 14 11 A G T 4 S+ 0 0 27 1,-0.2 -1,-0.2 2,-0.1 209,-0.1 0.558 121.2 39.8 -78.1 -8.3 28.0 8.1 25.7 15 12 A Q T 4 S- 0 0 73 -3,-0.3 -1,-0.2 1,-0.1 -2,-0.2 0.546 113.1-109.4-114.3 -13.2 30.6 10.8 25.0 16 13 A G E < -A 12 0A 11 -4,-1.7 -4,-0.8 -3,-0.2 2,-0.4 0.029 26.0 -94.9 96.1 149.6 33.4 8.7 23.6 17 14 A Y E -A 11 0A 2 17,-0.3 17,-2.9 203,-0.3 2,-0.3 -0.880 43.8-170.9-101.8 135.0 36.8 7.8 25.1 18 15 A Y E -AC 10 33A 13 -8,-2.1 -8,-2.1 -2,-0.4 2,-0.3 -0.910 14.2-155.6-130.6 153.4 39.7 9.9 24.0 19 16 A V E -AC 9 32A 2 13,-2.7 13,-3.5 -2,-0.3 2,-0.4 -0.880 29.5-107.9-122.2 155.4 43.5 9.9 24.4 20 17 A E E + C 0 31A 63 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.682 42.6 168.8 -86.7 133.6 45.9 12.9 24.2 21 18 A M E - C 0 30A 2 9,-2.8 9,-3.0 -2,-0.4 2,-0.4 -0.931 23.2-144.0-135.2 162.7 48.1 13.2 21.2 22 19 A T E -DC 89 29A 19 67,-2.5 67,-2.4 -2,-0.3 2,-0.3 -0.991 15.1-172.0-126.0 141.3 50.4 15.8 19.7 23 20 A V E > +DC 88 28A 2 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.967 44.2 10.3-128.6 147.7 50.8 16.6 16.0 24 21 A G T 5S- 0 0 5 63,-2.2 4,-0.1 -2,-0.3 36,-0.1 -0.037 88.7 -47.5 86.3 173.3 53.3 18.8 14.2 25 22 A S T 5S+ 0 0 32 1,-0.2 36,-2.5 2,-0.1 37,-0.3 -0.978 130.4 32.3-132.9 120.0 56.4 20.8 15.2 26 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.554 120.4-102.6 -69.1 157.6 56.2 22.4 17.5 27 24 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.189 31.5-155.8 -54.7 128.7 53.8 19.8 19.1 28 25 A Q E < -C 23 0A 28 -5,-2.2 -5,-2.1 -4,-0.1 2,-0.4 -0.941 15.7-134.4-106.0 128.7 50.1 20.7 19.1 29 26 A T E +C 22 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.688 31.4 165.7 -88.9 127.4 48.1 19.0 21.7 30 27 A L E -C 21 0A 4 -9,-3.0 -9,-2.8 -2,-0.4 2,-0.5 -0.996 35.8-126.4-138.4 144.4 44.7 17.5 20.8 31 28 A N E -C 20 0A 6 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.813 32.9-160.1 -87.4 125.8 42.3 15.0 22.5 32 29 A I E -Ce 19 120A 1 -13,-3.5 -13,-2.7 -2,-0.5 89,-0.3 -0.926 16.1-126.2-119.0 125.3 41.5 12.2 20.1 33 30 A L E -Ce 18 121A 15 87,-2.8 89,-3.2 -2,-0.5 2,-0.6 -0.414 25.5-132.7 -63.2 134.0 38.6 9.8 20.1 34 31 A V E + e 0 122A 0 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.849 30.8 177.9 -97.3 123.0 39.8 6.2 20.1 35 32 A D E > + e 0 123A 9 87,-2.5 89,-2.9 -2,-0.6 3,-0.9 -0.930 25.7 179.2-135.9 104.5 37.8 4.2 17.5 36 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.446 80.7 72.5 -82.1 -0.4 38.3 0.6 16.6 37 34 A G T 3 S+ 0 0 10 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.317 101.6 34.5 -96.3 8.4 35.5 0.8 14.1 38 35 A S < - 0 0 9 -3,-0.9 87,-2.9 84,-0.2 92,-0.1 -0.931 61.7-141.8-152.7 177.7 37.4 2.8 11.5 39 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.215 62.8 101.0-134.2 11.2 40.8 3.3 10.1 40 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.881 55.4-148.2-105.6 133.1 41.3 7.1 9.5 41 38 A F E +F 122 0A 8 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.889 35.1 164.2 -93.4 119.5 43.2 9.4 11.7 42 39 A A E -Fg 121 103A 0 79,-2.3 79,-3.0 -2,-0.6 2,-0.4 -0.997 19.0-171.4-143.5 143.0 41.5 12.8 11.4 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-2.9 -2,-0.3 77,-0.3 -0.991 37.6 -98.3-135.4 141.4 41.5 16.1 13.3 44 41 A G E + g 0 105A 1 75,-3.1 11,-3.4 -2,-0.4 62,-0.1 -0.369 40.4 175.3 -50.4 127.6 39.5 19.3 13.2 45 42 A A + 0 0 9 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.138 58.2 47.6-126.8 16.7 41.7 21.7 11.2 46 43 A A S S- 0 0 29 59,-0.3 9,-0.1 7,-0.1 7,-0.1 -0.983 97.5 -74.2-155.6 154.3 39.3 24.6 11.0 47 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.085 50.6 172.1 -53.2 149.6 37.1 26.6 13.4 48 45 A H > - 0 0 58 3,-0.4 3,-1.5 -4,-0.1 5,-0.0 -0.953 43.9-117.8-161.1 141.8 33.9 25.0 14.6 49 46 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.804 117.3 42.7 -51.4 -30.8 31.3 25.9 17.2 50 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.530 96.3 89.3 -98.5 -8.0 32.1 22.7 19.2 51 48 A L < - 0 0 18 -3,-1.5 -3,-0.4 1,-0.1 3,-0.1 -0.813 45.8-175.8 -96.7 124.4 35.9 22.9 18.9 52 49 A H S S+ 0 0 159 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.627 81.0 3.5 -87.0 -16.2 37.9 24.7 21.6 53 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.976 68.7-175.7-158.7 163.9 41.1 24.0 19.6 54 51 A Y - 0 0 64 -2,-0.3 2,-0.5 -3,-0.1 -9,-0.2 -0.946 37.8 -73.8-156.1 175.3 42.1 22.5 16.3 55 52 A Y - 0 0 1 -11,-3.4 2,-0.7 -2,-0.3 -31,-0.1 -0.649 35.7-163.1 -81.8 123.5 45.1 21.5 14.1 56 53 A Q > - 0 0 63 -2,-0.5 3,-1.2 1,-0.2 4,-0.2 -0.873 5.7-172.8-110.7 98.2 46.8 24.4 12.4 57 54 A R G > S+ 0 0 42 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.788 81.7 64.3 -59.8 -31.1 48.9 23.0 9.6 58 55 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.812 98.3 54.9 -64.9 -30.3 50.5 26.5 8.9 59 56 A L G < S+ 0 0 95 -3,-1.2 2,-0.6 2,-0.0 -1,-0.3 0.460 92.9 86.3 -82.4 -2.0 52.1 26.4 12.4 60 57 A S X - 0 0 10 -3,-1.4 3,-0.7 -4,-0.2 -36,-0.1 -0.895 55.6-166.0-110.6 122.0 53.9 23.1 11.8 61 58 A S T 3 S+ 0 0 103 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.654 91.9 52.5 -74.3 -16.9 57.3 22.9 10.1 62 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.475 80.4 120.1-100.9 -4.4 57.0 19.2 9.5 63 60 A Y < - 0 0 51 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.320 41.4-169.7 -60.3 139.1 53.5 19.3 7.9 64 61 A R E -H 85 0A 148 21,-2.3 21,-2.6 -2,-0.0 2,-0.3 -0.977 15.3-138.2-134.6 124.1 53.4 17.9 4.3 65 62 A D E -H 84 0A 75 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.572 6.7-163.1 -77.6 137.9 50.3 18.3 2.1 66 63 A L E - 0 0 74 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.382 31.4-133.5 -99.8 0.2 49.3 15.2 0.0 67 64 A R E + 0 0 221 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.867 66.9 112.5 50.0 45.0 47.2 17.3 -2.3 68 65 A K E - 0 0 86 15,-0.5 15,-2.7 487,-0.1 -2,-0.2 -0.991 58.9-133.5-146.2 139.7 44.3 14.9 -2.1 69 66 A G E -H 82 0A 23 -2,-0.3 2,-0.3 485,-0.3 13,-0.2 -0.306 19.6-163.5 -84.9 172.3 40.8 15.2 -0.6 70 67 A V E -H 81 0A 3 11,-1.4 11,-2.2 -2,-0.1 2,-0.4 -0.980 10.1-166.1-159.2 144.8 39.0 12.7 1.6 71 68 A Y E -H 80 0A 21 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.994 5.7-174.1-133.7 139.3 35.5 11.9 2.8 72 69 A V E -H 79 0A 7 7,-2.4 7,-1.6 -2,-0.4 2,-0.4 -0.936 3.5-168.2-141.6 114.8 34.4 9.5 5.6 73 70 A P E -H 78 0A 39 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.831 9.2-171.5 -95.6 137.8 30.9 8.6 6.6 74 71 A Y - 0 0 52 3,-2.6 3,-0.2 -2,-0.4 -36,-0.0 -0.689 48.4 -88.0-114.7 175.6 30.1 6.7 9.8 75 72 A T S S+ 0 0 89 1,-0.2 2,-0.4 -2,-0.2 -1,-0.0 0.915 124.6 12.3 -46.2 -45.1 27.0 5.1 11.1 76 73 A Q S S+ 0 0 155 35,-0.0 -1,-0.2 1,-0.0 34,-0.1 -0.999 123.7 15.4-133.9 135.8 26.4 8.6 12.4 77 74 A G - 0 0 11 -2,-0.4 -3,-2.6 -3,-0.2 2,-0.3 0.061 56.9-159.2 91.0 158.3 28.3 11.7 11.4 78 75 A K E -HI 73 109A 34 31,-1.3 31,-2.9 -5,-0.2 2,-0.3 -0.961 6.5-173.8-168.7 156.4 30.7 12.4 8.6 79 76 A W E -HI 72 108A 0 -7,-1.6 -7,-2.4 -2,-0.3 2,-0.3 -0.957 10.6-152.3-149.4 165.4 33.4 14.8 7.6 80 77 A E E +HI 71 107A 15 27,-2.8 27,-2.0 -2,-0.3 26,-1.8 -0.966 29.6 138.8-137.2 154.9 35.6 15.7 4.6 81 78 A G E -HI 70 105A 5 -11,-2.2 -11,-1.4 -2,-0.3 2,-0.4 -0.899 46.7 -66.0-169.8-161.8 39.0 17.2 4.7 82 79 A E E -HI 69 104A 75 22,-2.3 22,-3.2 -2,-0.3 2,-0.2 -0.920 38.4-128.9-118.2 133.0 42.5 17.3 3.3 83 80 A L E + I 0 103A 1 -15,-2.7 -17,-2.2 -2,-0.4 -15,-0.5 -0.538 42.7 138.6 -77.5 140.3 45.1 14.5 3.4 84 81 A G E -HI 65 102A 2 18,-1.6 18,-3.0 -19,-0.3 2,-0.3 -0.922 40.7-118.4-157.5-178.7 48.6 15.3 4.6 85 82 A T E +HI 64 101A 16 -21,-2.6 -21,-2.3 -2,-0.3 2,-0.3 -0.943 32.0 158.7-126.8 155.5 51.3 13.8 6.8 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.6 -2,-0.3 2,-0.4 -0.964 46.3 -80.2-160.2 171.6 53.0 15.1 10.0 87 84 A L E - I 0 99A 50 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.669 48.5-168.4 -81.5 134.7 54.9 13.9 13.1 88 85 A V E +DI 23 98A 2 10,-2.9 10,-2.1 -2,-0.4 2,-0.3 -0.969 10.3 178.6-130.2 140.6 52.7 12.4 15.7 89 86 A S E -D 22 0A 29 -67,-2.4 -67,-2.5 -2,-0.4 8,-0.1 -0.957 23.7-141.7-135.6 157.4 53.3 11.5 19.4 90 87 A I > - 0 0 12 4,-0.5 3,-2.2 6,-0.5 6,-0.2 -0.910 12.1-160.0-119.1 102.5 51.2 10.1 22.3 91 88 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.866 94.0 35.3 -50.3 -46.2 52.3 11.7 25.5 92 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.175 116.0 67.0-103.4 39.8 50.9 9.0 27.8 93 90 A G S < S- 0 0 14 -3,-2.2 73,-0.1 1,-0.3 -89,-0.0 -0.511 102.0 -29.6-130.3-156.5 51.8 6.2 25.3 94 91 A P - 0 0 24 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.228 66.1-106.3 -63.0 155.7 55.0 4.8 24.0 95 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.479 80.7 104.6 -85.2 70.4 58.1 7.0 23.9 96 93 A V - 0 0 46 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.925 55.6-144.3-146.0 166.7 58.2 7.5 20.1 97 94 A T - 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