==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-OCT-11 3UDR . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.V.EFREMOV,F.F.VAJDOS,K.BORZILLERI,S.CAPETTA,P.DORFF,J.DUTR . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17719.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 28.2 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 . 45 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 1 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 5 2 3 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 0 111 0, 0.0 3,-1.8 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 10.7 22.1 33.7 14.0 2 0 A V G >4 + 0 0 126 1,-0.3 3,-0.8 2,-0.2 175,-0.0 0.816 360.0 60.5 -61.0 -30.8 25.5 32.3 13.1 3 1 A E G 34 S+ 0 0 143 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.651 103.8 51.2 -76.0 -9.2 27.2 35.5 14.3 4 2 A M G X4 S+ 0 0 17 -3,-1.8 3,-1.4 166,-0.0 167,-0.7 0.528 83.4 109.5-103.4 -7.6 25.7 34.9 17.8 5 3 A V T << S+ 0 0 51 -3,-0.8 165,-0.1 -4,-0.6 -3,-0.0 -0.429 89.5 9.1 -67.7 135.5 27.0 31.3 18.1 6 4 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.3 1,-0.1 164,-0.2 0.753 86.0 135.0 69.2 23.1 29.7 30.9 20.6 7 5 A N < + 0 0 15 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.427 52.0 76.2 -82.4 -0.8 29.3 34.5 21.8 8 6 A L E +AB 18 169A 0 161,-2.7 161,-1.8 10,-0.1 2,-0.3 -0.903 56.1 169.1-109.4 145.6 29.4 33.5 25.6 9 7 A R E +AB 17 168A 107 8,-2.2 8,-3.1 -2,-0.4 2,-0.3 -0.875 8.5 126.1-137.1 171.6 32.6 32.7 27.5 10 8 A G E - B 0 167A 4 157,-1.2 157,-3.0 -2,-0.3 2,-0.4 -0.929 52.1 -72.7 168.2-169.9 33.7 32.1 31.1 11 9 A K E > - B 0 166A 43 4,-0.5 3,-2.6 104,-0.3 4,-0.4 -0.836 61.4 -89.1-108.5 139.9 35.3 29.9 33.6 12 10 A S T 3 S+ 0 0 15 153,-2.8 -1,-0.1 -2,-0.4 146,-0.0 -0.236 112.3 6.3 -51.2 121.6 33.6 26.8 34.9 13 11 A G T 3 S+ 0 0 32 216,-0.1 -1,-0.3 1,-0.1 216,-0.2 0.480 112.2 86.8 88.6 -0.5 31.4 27.7 37.9 14 12 A Q S < S- 0 0 38 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.358 96.9 -85.7-123.1 11.0 32.0 31.5 37.6 15 13 A G - 0 0 16 -4,-0.4 2,-0.5 -5,-0.1 -4,-0.5 -0.073 33.1 -99.5 105.0 146.5 29.3 32.6 35.2 16 14 A Y - 0 0 11 17,-0.4 17,-3.0 210,-0.3 2,-0.3 -0.931 42.3-167.8 -99.4 135.7 28.9 33.0 31.5 17 15 A Y E -AC 9 32A 29 -8,-3.1 -8,-2.2 -2,-0.5 2,-0.3 -0.878 15.4-151.2-129.2 153.9 29.4 36.4 30.0 18 16 A V E -AC 8 31A 1 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.888 28.5-112.6-118.8 143.6 28.8 38.2 26.8 19 17 A E E + C 0 30A 70 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.657 42.9 170.2 -74.4 135.7 30.9 41.1 25.4 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.5 -2,-0.3 2,-0.4 -0.966 25.0-138.6-138.1 160.5 29.0 44.4 25.3 21 19 A T E -DC 88 28A 18 67,-2.6 67,-2.2 -2,-0.3 2,-0.4 -0.951 14.7-168.9-120.5 139.5 29.9 48.0 24.6 22 20 A V E > +DC 87 27A 0 5,-2.0 5,-3.1 -2,-0.4 65,-0.2 -0.987 46.5 2.4-120.5 136.9 28.6 51.0 26.6 23 21 A G T 5S- 0 0 6 63,-2.5 36,-0.1 -2,-0.4 62,-0.1 -0.067 87.9 -45.0 96.4 173.9 28.9 54.7 25.6 24 22 A S T 5S+ 0 0 31 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.984 132.0 30.1-128.3 120.5 30.4 56.8 22.9 25 23 A P T 5S- 0 0 80 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.666 121.1-104.1 -63.9 161.6 33.1 56.0 22.0 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.388 29.0-154.4 -62.6 123.7 32.2 52.4 22.9 27 25 A Q E < -C 22 0A 19 -5,-3.1 -5,-2.0 -2,-0.2 2,-0.3 -0.901 17.5-137.1 -91.6 120.4 33.7 51.0 26.2 28 26 A T E +C 21 0A 58 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.611 31.6 163.4 -84.2 134.4 34.0 47.2 26.0 29 27 A L E -C 20 0A 2 -9,-2.5 -9,-2.5 -2,-0.3 2,-0.5 -0.986 37.7-120.4-144.3 153.2 33.1 45.2 29.1 30 28 A N E -C 19 0A 13 -2,-0.3 88,-3.1 -11,-0.2 89,-0.9 -0.860 33.5-160.6 -99.9 128.3 32.3 41.5 29.8 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.3 -0.927 16.7-123.5-124.9 122.0 28.8 41.1 31.1 32 30 A L E -Ce 17 120A 9 87,-3.5 89,-3.9 -2,-0.5 2,-0.8 -0.356 23.2-132.6 -61.0 129.3 27.4 38.2 33.1 33 31 A V E + e 0 121A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.795 34.5 175.1 -86.7 112.4 24.2 36.8 31.5 34 32 A D E > + e 0 122A 14 87,-2.4 89,-2.4 -2,-0.8 3,-0.7 -0.941 27.0 178.3-130.2 108.5 21.7 36.4 34.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.5 1,-0.2 189,-0.2 0.406 78.9 75.1 -88.6 4.0 18.1 35.3 33.8 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.105 100.9 32.6 -96.5 14.4 17.6 35.6 37.6 37 35 A S < - 0 0 11 -3,-0.7 87,-3.1 84,-0.1 92,-0.1 -0.944 63.4-139.3-164.8 173.9 17.5 39.4 37.7 38 36 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.198 62.7 98.4-136.4 8.8 16.4 42.4 35.7 39 37 A N - 0 0 10 98,-0.1 83,-1.8 89,-0.1 2,-0.6 -0.850 58.2-142.4-104.0 143.6 19.0 45.2 36.0 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.945 38.5 164.6 -95.2 116.6 21.8 46.1 33.6 41 39 A A E -Fg 120 102A 0 79,-2.0 79,-2.7 -2,-0.6 2,-0.4 -0.998 17.3-171.5-141.6 139.4 24.7 47.1 36.0 42 40 A V E -Fg 119 103A 0 60,-2.6 62,-2.8 -2,-0.3 77,-0.3 -0.990 36.2 -99.3-134.9 136.4 28.4 47.5 35.3 43 41 A G E + g 0 104A 1 75,-3.5 11,-3.0 -2,-0.4 62,-0.1 -0.321 41.3 174.7 -50.3 134.6 31.4 48.1 37.6 44 42 A A + 0 0 10 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.159 55.9 43.9-134.7 8.2 32.0 51.8 37.5 45 43 A A S S- 0 0 30 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.965 98.3 -71.0-153.7 157.9 34.8 52.3 40.1 46 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.092 51.9 171.3 -54.4 148.5 38.1 50.5 40.9 47 45 A H > - 0 0 50 3,-0.4 3,-2.2 -4,-0.1 59,-0.0 -0.940 42.9-118.5-158.4 146.1 37.8 47.1 42.6 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.706 115.6 44.5 -61.0 -19.4 40.4 44.4 43.4 49 47 A F T 3 S+ 0 0 87 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.402 98.0 86.9-104.9 -1.4 38.6 41.9 41.2 50 48 A L < - 0 0 21 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.900 50.1-169.3-103.1 128.4 38.0 44.2 38.2 51 49 A H S S- 0 0 158 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.767 81.3 -5.4 -68.4 -36.6 40.5 44.8 35.4 52 50 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.972 65.0-162.6-156.3 167.5 38.4 47.7 34.1 53 51 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.929 36.4 -75.9-157.8 165.0 35.2 49.5 34.6 54 52 A Y - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 3,-0.1 -0.559 33.2-156.4 -72.7 129.1 32.7 51.9 33.0 55 53 A Q > - 0 0 76 -2,-0.3 3,-2.4 1,-0.2 4,-0.2 -0.784 8.9-175.1-109.7 87.2 33.8 55.5 32.9 56 54 A R G > S+ 0 0 60 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.796 81.4 60.6 -43.6 -42.8 30.6 57.5 32.6 57 55 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.659 97.7 58.0 -70.9 -16.9 32.4 60.7 32.3 58 56 A L G < S+ 0 0 91 -3,-2.4 2,-0.5 -33,-0.0 -1,-0.3 0.297 89.2 90.5 -90.6 6.0 34.2 59.5 29.1 59 57 A S X - 0 0 12 -3,-1.5 3,-0.9 -4,-0.2 -36,-0.1 -0.932 58.4-162.0-111.2 125.2 31.0 58.9 27.2 60 58 A S T 3 S+ 0 0 104 -36,-2.7 -1,-0.1 -2,-0.5 -3,-0.0 0.628 93.6 49.3 -77.3 -14.0 29.4 61.8 25.2 61 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.408 81.4 117.8-108.4 -1.7 26.0 60.0 25.2 62 60 A Y < - 0 0 38 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.487 42.4-168.2 -61.6 136.3 25.7 59.2 28.9 63 61 A R E -H 84 0A 146 21,-2.7 21,-2.4 -2,-0.2 2,-0.3 -0.997 15.4-137.5-128.5 125.3 22.8 60.8 30.7 64 62 A D E -H 83 0A 52 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.600 6.4-160.7 -81.4 134.2 22.7 60.8 34.5 65 63 A L E - 0 0 80 17,-2.5 18,-0.2 -2,-0.3 -1,-0.1 0.451 30.8-132.6 -95.2 -3.1 19.3 60.0 36.0 66 64 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.872 68.3 110.7 56.4 46.7 20.3 61.5 39.4 67 65 A K E - 0 0 106 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.986 58.9-135.2-150.1 135.4 19.0 58.5 41.3 68 66 A G E -H 81 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.518 13.9-154.4 -87.3 166.1 20.7 55.8 43.3 69 67 A V E -H 80 0A 7 11,-1.9 11,-1.9 -2,-0.2 2,-0.4 -0.999 5.6-165.5-145.3 134.5 20.1 52.0 43.3 70 68 A Y E -H 79 0A 113 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.994 7.1-177.6-125.3 129.7 20.6 49.3 45.8 71 69 A V E -H 78 0A 9 7,-2.8 7,-2.0 -2,-0.4 2,-0.5 -0.932 1.1-178.3-132.6 107.2 20.5 45.6 45.0 72 70 A P E -H 77 0A 46 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.884 7.2-167.1-104.0 132.8 20.9 42.9 47.6 73 71 A Y - 0 0 72 3,-3.3 3,-0.3 -2,-0.5 -2,-0.0 -0.612 44.1 -97.9-100.4 175.6 20.9 39.3 46.5 74 72 A T S S+ 0 0 108 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.920 123.4 21.4 -56.4 -35.7 20.6 36.3 48.8 75 73 A Q S S+ 0 0 84 1,-0.1 -1,-0.3 -3,-0.0 2,-0.0 -0.952 127.0 8.7-135.9 118.0 24.3 36.2 48.3 76 74 A G - 0 0 12 -2,-0.4 -3,-3.3 -3,-0.3 2,-0.3 0.034 60.6-161.3 92.0 153.6 26.2 39.4 47.2 77 75 A K E -HI 72 108A 90 31,-2.1 31,-2.4 -5,-0.3 2,-0.3 -0.981 8.1-179.4-162.9 160.4 25.0 43.0 46.8 78 76 A W E -HI 71 107A 4 -7,-2.0 -7,-2.8 -2,-0.3 2,-0.3 -0.975 9.4-154.0-158.8 167.9 25.9 46.2 45.1 79 77 A E E +HI 70 106A 83 27,-2.4 26,-2.2 -2,-0.3 27,-1.6 -0.965 22.4 144.2-143.0 163.5 24.9 49.9 44.7 80 78 A G E -HI 69 104A 9 -11,-1.9 -11,-1.9 -2,-0.3 2,-0.5 -0.940 44.5 -71.3-171.8-169.0 25.3 52.5 42.1 81 79 A E E -HI 68 103A 42 22,-2.0 22,-3.0 -2,-0.3 -13,-0.2 -0.933 41.9-130.3-111.1 134.8 24.1 55.5 40.2 82 80 A L E + I 0 102A 3 -15,-2.9 -17,-2.5 -2,-0.5 -16,-0.5 -0.535 41.9 133.5 -82.7 146.3 21.4 55.2 37.5 83 81 A G E -HI 64 101A 0 18,-1.4 18,-2.9 -19,-0.3 2,-0.3 -0.886 43.3-111.6-165.6-177.5 21.7 56.7 34.0 84 82 A T E +HI 63 100A 17 -21,-2.4 -21,-2.7 16,-0.3 2,-0.3 -0.970 34.4 157.4-126.0 151.2 21.2 55.8 30.4 85 83 A D E - I 0 99A 0 14,-1.7 14,-2.2 -2,-0.3 2,-0.3 -0.966 47.4 -74.8-152.8-179.0 23.7 55.3 27.6 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.564 49.5-171.0 -86.5 135.1 24.1 53.7 24.2 87 85 A V E +DI 22 97A 1 10,-3.0 10,-2.5 -2,-0.3 2,-0.3 -0.984 9.6 174.2-135.3 134.2 24.6 49.9 24.4 88 86 A S E -D 21 0A 25 -67,-2.2 -67,-2.6 -2,-0.4 8,-0.1 -0.947 26.6-142.9-137.5 154.3 25.5 47.3 21.8 89 87 A I > - 0 0 11 6,-0.5 3,-1.2 4,-0.4 6,-0.2 -0.938 15.0-160.2-112.6 102.1 26.3 43.6 21.8 90 88 A P T 3 S+ 0 0 48 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.809 94.5 38.9 -54.5 -40.3 29.1 43.1 19.1 91 89 A H T 3 S+ 0 0 89 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.425 116.3 70.1-101.2 51.1 28.4 39.4 18.7 92 90 A G S < S- 0 0 8 -3,-1.2 80,-0.0 1,-0.3 -89,-0.0 -0.562 100.9 -30.0-143.6-161.0 24.7 40.1 18.9 93 91 A P - 0 0 19 0, 0.0 2,-2.1 0, 0.0 -4,-0.4 -0.283 65.6-107.4 -66.3 158.6 22.1 41.8 16.8 94 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.299 83.7 101.0 -85.0 53.3 23.2 44.6 14.6 95 93 A V - 0 0 48 -2,-2.1 -6,-0.5 -6,-0.2 2,-0.4 -0.845 59.0-141.7-136.0 162.3 21.6 47.3 16.7 96 94 A T - 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