==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 26-JUN-12 4FRJ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.WHITTINGTON,A.M.LONG . 373 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16166.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 70.0 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 . 116 31.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 44 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 . 1 4 4 2 2 5 0 0 1 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 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 96 0, 0.0 3,-2.6 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 27.8 34.1 59.7 102.0 2 0 A V T 34 + 0 0 118 1,-0.3 3,-0.4 2,-0.2 173,-0.0 0.744 360.0 65.3 -56.8 -31.5 30.7 58.6 103.4 3 1 A E T 34 S+ 0 0 104 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.740 105.6 44.5 -60.3 -26.3 28.9 60.9 101.0 4 2 A M T X4 S+ 0 0 6 -3,-2.6 3,-1.5 164,-0.0 165,-0.6 0.587 84.8 110.6 -97.7 -14.2 30.2 58.7 98.0 5 3 A V T 3< S+ 0 0 53 -4,-0.8 163,-0.1 -3,-0.4 -3,-0.0 -0.421 88.7 11.6 -62.5 134.1 29.5 55.3 99.5 6 4 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 -2,-0.1 162,-0.2 0.738 84.1 135.6 69.7 26.9 26.7 53.6 97.7 7 5 A N < + 0 0 17 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.419 49.7 81.7 -84.9 3.0 26.7 56.1 94.8 8 6 A L E +AB 18 167A 0 159,-2.3 159,-1.4 10,-0.1 2,-0.3 -0.878 51.4 168.7-112.5 144.4 26.5 53.4 92.1 9 7 A R E +AB 17 166A 100 8,-2.0 8,-2.9 -2,-0.4 2,-0.3 -0.859 7.3 139.2-137.6 173.5 23.4 51.6 90.8 10 8 A G E -AB 16 165A 3 155,-1.0 155,-2.5 -2,-0.3 2,-0.4 -0.966 44.5 -94.4 171.2 178.0 22.5 49.3 88.0 11 9 A K E > - B 0 164A 83 4,-0.5 3,-2.8 -2,-0.3 4,-0.3 -0.935 59.4 -79.0-116.1 149.3 20.6 46.3 86.8 12 10 A S T 3 S+ 0 0 30 151,-2.5 152,-0.0 -2,-0.4 -1,-0.0 -0.156 116.9 2.6 -48.9 124.8 22.2 42.9 86.6 13 11 A G T 3 S+ 0 0 44 1,-0.1 -1,-0.3 213,-0.0 214,-0.1 0.363 111.9 90.3 78.8 -3.4 24.3 42.7 83.4 14 12 A Q S < S- 0 0 28 -3,-2.8 -2,-0.2 1,-0.3 98,-0.1 0.240 91.2-114.8-109.7 8.9 23.6 46.3 82.4 15 13 A G - 0 0 19 -4,-0.3 -4,-0.5 -5,-0.1 2,-0.4 -0.003 30.1 -69.6 87.0 172.5 26.6 47.9 84.2 16 14 A Y E -A 10 0A 11 208,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.876 46.9-169.3-106.5 135.7 27.1 50.3 87.0 17 15 A Y E -AC 9 32A 31 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.3 -0.925 10.8-154.5-126.3 154.3 26.2 54.0 86.7 18 16 A V E -AC 8 31A 1 13,-2.5 13,-2.8 -2,-0.3 2,-0.3 -0.895 28.6-108.7-119.2 150.0 26.7 57.1 88.7 19 17 A E E + C 0 30A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.648 43.3 171.0 -77.8 133.9 24.6 60.3 88.8 20 18 A M E - C 0 29A 0 9,-2.9 9,-2.8 -2,-0.3 2,-0.4 -0.908 24.3-142.2-132.5 162.1 26.2 63.3 87.1 21 19 A T E -DC 88 28A 15 67,-2.4 67,-2.1 -2,-0.3 2,-0.3 -0.989 16.5-171.8-122.3 140.3 25.0 66.8 86.2 22 20 A V E > +DC 87 27A 0 5,-2.2 5,-2.5 -2,-0.4 65,-0.2 -0.973 45.3 7.2-125.8 145.3 26.0 68.5 83.0 23 21 A G T 5S- 0 0 6 63,-2.4 4,-0.1 -2,-0.3 36,-0.1 0.009 89.0 -49.7 83.6 173.2 25.4 72.1 81.9 24 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.5 1,-0.0 37,-0.3 -0.986 128.8 33.5-132.6 121.5 24.0 75.3 83.5 25 23 A P T 5S- 0 0 95 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.608 121.5-100.6 -62.3 161.5 21.4 75.0 84.9 26 24 A P T 5 - 0 0 88 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.332 32.3-157.5 -67.5 131.7 22.4 71.5 85.9 27 25 A Q E < -C 22 0A 26 -5,-2.5 -5,-2.2 -4,-0.1 2,-0.3 -0.938 16.0-137.1-106.2 122.7 21.0 68.6 83.9 28 26 A T E +C 21 0A 68 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.592 29.1 169.9 -84.2 129.7 21.0 65.3 85.7 29 27 A L E -C 20 0A 2 -9,-2.8 -9,-2.9 -2,-0.3 2,-0.5 -0.980 33.6-128.6-136.4 146.6 22.0 62.1 83.9 30 28 A N E -C 19 0A 18 -2,-0.3 88,-3.2 -11,-0.2 89,-0.7 -0.899 34.2-164.5 -94.3 126.6 22.8 58.5 84.9 31 29 A I E -Ce 18 119A 0 -13,-2.8 -13,-2.5 -2,-0.5 89,-0.3 -0.957 20.2-120.3-127.2 126.6 26.2 57.6 83.4 32 30 A L E -Ce 17 120A 18 87,-3.0 89,-3.5 -2,-0.4 2,-0.7 -0.398 26.1-132.9 -65.3 128.9 27.9 54.2 83.0 33 31 A V E + e 0 121A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.770 32.6 176.5 -88.4 113.8 31.2 53.9 84.9 34 32 A D E > + e 0 122A 16 87,-2.5 89,-2.5 -2,-0.7 3,-1.1 -0.896 27.0 177.2-132.2 103.6 33.7 52.4 82.5 35 33 A T T 3 S+ 0 0 0 -2,-0.5 159,-0.5 1,-0.2 187,-0.2 0.465 82.6 70.2 -78.1 -1.0 37.4 51.9 83.3 36 34 A G T 3 S+ 0 0 12 157,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.333 101.0 37.8 -98.1 5.4 37.7 50.3 79.9 37 35 A S < - 0 0 31 -3,-1.1 87,-2.8 84,-0.2 92,-0.1 -0.912 63.1-143.2-148.4 174.3 37.3 53.5 77.8 38 36 A S + 0 0 4 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.274 61.6 96.1-132.7 11.3 38.3 57.2 77.9 39 37 A N - 0 0 10 98,-0.1 83,-1.8 89,-0.1 2,-0.7 -0.841 58.5-143.3-105.4 143.8 35.4 59.4 76.5 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.945 38.2 167.8 -97.7 109.6 32.7 61.2 78.4 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-3.0 -2,-0.7 2,-0.4 -0.999 13.4-172.6-135.4 132.4 29.8 60.7 76.0 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-3.3 -2,-0.4 77,-0.3 -0.967 34.1-101.2-131.3 140.7 26.1 61.4 76.6 43 41 A G E + g 0 104A 1 75,-3.3 11,-2.8 -2,-0.4 62,-0.1 -0.352 37.3 177.8 -55.6 131.6 22.9 60.8 74.8 44 42 A A + 0 0 17 60,-1.8 12,-0.2 9,-0.3 -1,-0.1 0.230 56.5 53.2-126.3 10.4 21.9 64.1 73.3 45 43 A A S S- 0 0 40 59,-0.2 2,-2.7 7,-0.1 9,-0.1 -0.966 95.7 -89.9-146.3 158.7 18.7 63.2 71.4 46 44 A P + 0 0 91 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.246 49.2 174.2 -75.1 57.5 15.4 61.5 72.2 47 45 A H > - 0 0 61 -2,-2.7 3,-1.9 1,-0.1 5,-0.0 -0.383 40.5-121.9 -53.2 135.7 16.4 57.9 71.4 48 46 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.733 107.7 58.2 -65.2 -20.2 13.3 55.9 72.5 49 47 A F T 3 S+ 0 0 73 64,-0.1 65,-0.4 69,-0.0 2,-0.4 0.499 89.8 96.3 -77.8 -9.1 15.3 53.8 75.0 50 48 A L < - 0 0 24 -3,-1.9 3,-0.1 1,-0.1 68,-0.1 -0.721 57.6-159.9 -97.5 137.7 16.5 56.8 77.0 51 49 A H S S- 0 0 116 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.770 81.8 -11.4 -74.3 -32.8 14.9 58.2 80.1 52 50 A R - 0 0 82 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.962 63.5-158.9-160.8 171.1 16.6 61.6 79.5 53 51 A Y - 0 0 71 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.986 34.4 -85.7-160.4 155.9 19.3 63.3 77.4 54 52 A Y - 0 0 2 -11,-2.8 2,-0.8 -2,-0.3 3,-0.1 -0.531 33.2-161.5 -70.4 120.6 21.6 66.3 77.3 55 53 A Q > - 0 0 61 -2,-0.3 3,-1.9 1,-0.2 4,-0.2 -0.865 6.1-173.8-109.6 93.0 19.9 69.3 75.8 56 54 A R G > S+ 0 0 47 -2,-0.8 3,-1.7 1,-0.3 6,-0.2 0.804 78.9 68.1 -59.3 -31.0 22.7 71.6 74.8 57 55 A Q G 3 S+ 0 0 144 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.714 97.4 54.2 -63.3 -22.1 20.3 74.4 73.8 58 56 A L G < S+ 0 0 96 -3,-1.9 2,-0.6 -33,-0.0 -1,-0.3 0.441 90.4 91.2 -91.1 -1.5 19.4 74.8 77.6 59 57 A S X - 0 0 14 -3,-1.7 3,-0.6 -4,-0.2 -36,-0.1 -0.860 50.7-169.7-105.5 123.5 23.0 75.3 78.8 60 58 A S T 3 S+ 0 0 105 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.700 91.5 51.7 -74.6 -20.9 24.5 78.7 79.1 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.413 81.0 121.4-101.4 1.2 28.0 77.3 79.7 62 60 A Y < - 0 0 54 -3,-0.6 2,-0.4 -6,-0.2 23,-0.2 -0.430 41.2-169.4 -64.0 133.1 28.0 74.9 76.7 63 61 A R E -H 84 0A 147 21,-2.6 21,-2.6 -2,-0.2 2,-0.4 -0.997 15.8-135.7-127.0 132.7 30.8 75.5 74.2 64 62 A D E -H 83 0A 72 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.687 9.2-165.4 -85.6 131.3 30.9 73.9 70.8 65 63 A L E - 0 0 77 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.451 32.5-134.6 -91.0 -2.1 34.2 72.4 69.6 66 64 A R E + 0 0 213 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.888 66.4 112.5 49.9 46.5 33.0 72.2 66.0 67 65 A K E -H 82 0A 98 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.989 57.1-140.1-147.8 138.2 34.3 68.7 65.6 68 66 A G E -H 81 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.442 11.4-153.2 -86.6 167.4 32.7 65.3 65.2 69 67 A V E -H 80 0A 6 11,-2.0 11,-2.4 -2,-0.1 2,-0.5 -0.989 1.9-160.4-143.8 142.1 33.8 62.0 66.7 70 68 A Y E -H 79 0A 134 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.990 9.4-178.4-130.2 119.1 33.2 58.5 65.4 71 69 A V E +H 78 0A 10 7,-2.6 7,-1.6 -2,-0.5 2,-0.2 -0.637 6.4 172.2-131.5 76.3 33.5 55.5 67.7 72 70 A P E +H 77 0A 64 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.548 15.6 175.4 -67.2 143.1 33.0 52.0 66.4 73 71 A Y E > -H 76 0A 81 3,-2.7 3,-0.9 -2,-0.2 -2,-0.0 -0.854 45.6 -84.6-144.4 179.8 33.8 49.4 69.0 74 72 A T T 3 S+ 0 0 108 -2,-0.3 3,-0.0 1,-0.3 -1,-0.0 0.846 123.7 27.9 -67.1 -33.3 33.6 45.6 69.1 75 73 A Q T 3 S- 0 0 113 34,-0.0 2,-0.3 35,-0.0 -1,-0.3 0.326 131.1 -32.3-108.1 7.6 29.9 45.2 70.1 76 74 A G E < -H 73 0A 15 -3,-0.9 -3,-2.7 2,-0.0 2,-0.3 -0.951 59.2-106.1 176.6-158.8 28.5 48.5 68.6 77 75 A K E -HI 72 108A 38 31,-2.3 31,-2.8 -2,-0.3 2,-0.3 -0.968 13.2-168.0-159.2 154.8 29.1 52.1 67.8 78 76 A W E -HI 71 107A 11 -7,-1.6 -7,-2.6 -2,-0.3 2,-0.3 -0.975 7.3-169.9-139.0 157.9 28.3 55.6 68.7 79 77 A E E +HI 70 106A 56 27,-2.6 26,-2.2 -2,-0.3 27,-1.6 -0.963 18.7 138.4-142.4 150.1 28.9 58.9 67.0 80 78 A G E -HI 69 104A 6 -11,-2.4 -11,-2.0 -2,-0.3 2,-0.4 -0.950 44.2 -78.0-172.4-165.2 28.6 62.5 68.1 81 79 A E E -HI 68 103A 80 22,-2.0 22,-2.8 -2,-0.3 -13,-0.2 -0.971 39.5-130.8-125.4 124.3 29.6 66.1 68.4 82 80 A L E +HI 67 102A 0 -15,-2.9 -17,-2.1 -2,-0.4 -15,-0.5 -0.468 40.6 134.3 -80.5 144.4 32.3 67.4 70.6 83 81 A G E -HI 64 101A 1 18,-1.8 18,-2.6 -19,-0.3 2,-0.3 -0.908 41.9-113.2-161.7-174.7 31.9 70.3 73.0 84 82 A T E +HI 63 100A 19 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.922 33.8 155.8-129.9 159.1 32.7 71.4 76.6 85 83 A D E - I 0 99A 0 14,-1.5 14,-2.4 -2,-0.3 2,-0.3 -0.955 47.1 -77.6-167.0 171.0 30.4 72.2 79.5 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.4 12,-0.2 2,-0.4 -0.631 47.7-172.5 -82.9 140.4 30.4 72.2 83.3 87 85 A V E +DI 22 97A 2 10,-2.6 10,-2.4 -2,-0.3 2,-0.3 -0.994 9.5 173.2-138.5 135.8 30.1 68.9 85.0 88 86 A S E -DI 21 96A 28 -67,-2.1 -67,-2.4 -2,-0.4 8,-0.1 -0.902 26.9-135.5-135.5 170.0 29.6 67.8 88.6 89 87 A I > - 0 0 11 4,-0.5 3,-1.6 6,-0.5 6,-0.2 -0.933 11.5-158.2-127.2 102.5 28.9 64.6 90.5 90 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.825 96.0 39.5 -51.3 -40.3 26.2 65.1 93.2 91 89 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.324 115.5 63.8-106.6 49.1 27.4 62.0 95.2 92 90 A G S < S- 0 0 9 -3,-1.6 78,-0.1 1,-0.2 80,-0.0 -0.610 102.9 -29.0-144.2-159.0 31.1 62.8 94.6 93 91 A P - 0 0 20 0, 0.0 2,-2.1 0, 0.0 -4,-0.5 -0.267 64.5-107.9 -67.6 155.2 33.4 65.6 95.5 94 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.444 82.0 105.7 -83.0 66.1 32.0 69.1 96.0 95 93 A V - 0 0 43 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.947 55.0-148.6-143.7 158.9 33.5 70.5 92.7 96 94 A T E - 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