==== 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 3UDN . 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) . 17620.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 67.3 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 . 110 27.9 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 . 2 0.5 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 . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 7.6 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 . 2 3 3 3 2 6 0 0 0 1 0 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 0 113 0, 0.0 3,-1.5 0, 0.0 4,-0.9 0.000 360.0 360.0 360.0 11.8 21.9 33.3 13.6 2 0 A V T 34 + 0 0 122 1,-0.3 3,-0.2 2,-0.2 175,-0.0 0.747 360.0 56.8 -55.6 -31.6 25.4 32.1 12.7 3 1 A E T 34 S+ 0 0 128 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.702 107.4 48.8 -82.8 -14.7 27.1 35.2 14.0 4 2 A M T X4 S+ 0 0 18 -3,-1.5 3,-1.6 2,-0.1 167,-0.7 0.601 85.4 110.8 -94.3 -12.3 25.6 34.8 17.4 5 3 A V T 3< S+ 0 0 48 -4,-0.9 165,-0.1 1,-0.3 -3,-0.0 -0.363 90.4 5.3 -63.5 133.1 26.6 31.2 17.7 6 4 A D T 3 S+ 0 0 82 149,-0.1 -1,-0.3 1,-0.1 164,-0.2 0.725 85.1 138.5 69.2 21.9 29.4 30.6 20.3 7 5 A N < + 0 0 15 -3,-1.6 12,-0.6 84,-0.1 2,-0.4 0.384 50.3 80.2 -81.6 2.3 29.2 34.3 21.4 8 6 A L E +AB 18 169A 0 161,-2.3 161,-1.7 10,-0.1 2,-0.3 -0.887 53.1 168.0-110.4 147.9 29.5 33.3 25.1 9 7 A R E +AB 17 168A 104 8,-2.1 8,-2.9 -2,-0.4 2,-0.3 -0.898 9.0 124.7-139.9 169.0 32.6 32.4 27.1 10 8 A G E -AB 16 167A 4 157,-1.1 157,-2.8 -2,-0.3 2,-0.4 -0.971 53.1 -71.9 169.9-166.3 33.7 31.9 30.7 11 9 A K E > - B 0 166A 44 4,-0.6 3,-2.1 -2,-0.3 4,-0.3 -0.916 61.7 -89.6-113.0 140.7 35.3 29.7 33.3 12 10 A S T 3 S+ 0 0 7 153,-3.0 153,-0.1 -2,-0.4 152,-0.1 -0.199 110.0 6.9 -56.1 129.6 33.4 26.7 34.6 13 11 A G T 3 S+ 0 0 23 216,-0.1 -1,-0.3 215,-0.1 216,-0.2 0.485 113.4 84.0 80.1 6.3 31.3 27.5 37.7 14 12 A Q S < S- 0 0 40 -3,-2.1 -2,-0.2 1,-0.2 98,-0.1 0.362 99.6 -83.0-125.9 1.8 31.8 31.2 37.5 15 13 A G - 0 0 11 -4,-0.3 -4,-0.6 17,-0.1 2,-0.4 0.138 31.4-103.9 109.2 140.9 29.3 32.4 34.9 16 14 A Y E -A 10 0A 9 210,-0.4 17,-2.7 17,-0.4 2,-0.3 -0.848 41.8-169.0 -93.3 135.4 28.9 32.7 31.1 17 15 A Y E -AC 9 32A 30 -8,-2.9 -8,-2.1 -2,-0.4 2,-0.3 -0.909 14.4-147.3-129.9 152.0 29.3 36.2 29.8 18 16 A V E -AC 8 31A 1 13,-2.9 13,-3.6 -2,-0.3 2,-0.4 -0.852 27.5-110.2-114.0 148.5 28.8 37.9 26.5 19 17 A E E + C 0 30A 72 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.643 42.1 170.7 -74.9 133.0 30.8 40.8 25.1 20 18 A M E - C 0 29A 0 9,-2.9 9,-3.3 -2,-0.4 2,-0.4 -0.980 24.8-141.8-139.0 152.7 29.0 44.2 24.9 21 19 A T E -DC 88 28A 21 67,-2.6 67,-2.2 -2,-0.3 2,-0.4 -0.932 16.4-168.5-107.8 136.8 30.1 47.8 24.2 22 20 A V E > +DC 87 27A 0 5,-2.3 5,-2.7 -2,-0.4 65,-0.2 -0.990 45.0 0.5-120.6 139.3 28.7 50.7 26.1 23 21 A G T 5S- 0 0 7 63,-2.8 36,-0.1 -2,-0.4 62,-0.1 -0.160 87.8 -43.5 98.9 178.5 29.0 54.4 25.2 24 22 A S T 5S+ 0 0 32 1,-0.3 36,-3.0 2,-0.1 37,-0.4 -0.966 133.0 30.1-134.8 120.0 30.6 56.6 22.5 25 23 A P T 5S- 0 0 86 0, 0.0 -1,-0.3 0, 0.0 -3,-0.1 0.637 119.9-108.6 -67.8 162.7 33.2 55.8 21.8 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.355 27.3-156.5 -65.6 131.4 32.2 52.2 22.6 27 25 A Q E < -C 22 0A 22 -5,-2.7 -5,-2.3 -2,-0.1 2,-0.3 -0.947 18.0-134.2-101.5 125.3 33.8 50.7 25.7 28 26 A T E +C 21 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.645 29.9 171.7 -86.0 137.4 34.0 46.9 25.6 29 27 A L E -C 20 0A 2 -9,-3.3 -9,-2.9 -2,-0.3 2,-0.6 -0.991 33.7-127.3-140.3 145.4 32.9 44.9 28.7 30 28 A N E -C 19 0A 12 -2,-0.3 88,-3.5 -11,-0.2 89,-1.2 -0.864 34.6-161.9 -93.1 122.8 32.3 41.2 29.3 31 29 A I E -Ce 18 119A 0 -13,-3.6 -13,-2.9 -2,-0.6 89,-0.3 -0.925 18.1-120.8-121.5 125.1 28.9 40.9 30.9 32 30 A L E -Ce 17 120A 10 87,-3.4 89,-4.2 -2,-0.5 2,-0.7 -0.356 23.5-135.6 -57.8 129.8 27.4 38.0 32.8 33 31 A V E + e 0 121A 3 -17,-2.7 2,-0.4 87,-0.2 -17,-0.4 -0.851 34.1 172.3 -92.8 116.8 24.3 36.6 31.2 34 32 A D E > - e 0 122A 14 87,-2.2 89,-2.0 -2,-0.7 3,-0.8 -0.932 27.7-178.5-136.3 106.6 21.8 36.1 34.0 35 33 A T T 3 S+ 0 0 1 -2,-0.4 161,-0.6 1,-0.2 189,-0.2 0.292 79.5 76.6 -86.2 12.5 18.2 35.2 33.5 36 34 A G T 3 S+ 0 0 13 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.251 100.7 33.6-103.6 9.7 17.7 35.4 37.4 37 35 A S < - 0 0 12 -3,-0.8 87,-3.7 84,-0.2 86,-0.1 -0.931 61.8-143.2-158.2 176.8 17.6 39.2 37.4 38 36 A S + 0 0 1 90,-0.4 2,-0.3 -2,-0.3 100,-0.3 0.256 62.2 101.0-141.2 2.8 16.5 42.2 35.4 39 37 A N - 0 0 8 89,-0.1 83,-1.5 98,-0.1 2,-0.6 -0.793 56.4-145.4 -95.0 145.5 19.1 44.9 35.9 40 38 A F E +F 121 0A 8 -2,-0.3 62,-2.7 81,-0.2 2,-0.3 -0.953 37.1 159.7-100.0 119.2 21.9 45.9 33.5 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-2.7 -2,-0.6 2,-0.4 -1.000 21.7-168.8-150.3 141.9 24.8 46.9 35.5 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-2.9 -2,-0.3 77,-0.3 -0.987 36.7 -99.5-136.0 137.8 28.6 47.3 35.1 43 41 A G E - g 0 104A 1 75,-3.3 11,-2.8 -2,-0.4 62,-0.2 -0.287 39.5-179.9 -51.3 135.4 31.6 47.8 37.4 44 42 A A + 0 0 12 60,-2.4 12,-0.2 9,-0.3 -1,-0.1 0.157 57.8 42.5-137.7 12.9 32.2 51.6 37.1 45 43 A A S S- 0 0 32 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.946 99.8 -69.7-149.1 164.6 35.2 52.0 39.5 46 44 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.161 50.7 175.6 -53.2 147.3 38.4 50.1 40.2 47 45 A H > - 0 0 54 3,-0.4 3,-3.5 1,-0.1 59,-0.0 -0.928 41.3-121.7-160.5 133.1 38.2 46.7 41.9 48 46 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.778 117.5 45.0 -44.5 -31.7 40.7 44.0 42.8 49 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.4 -3,-0.1 65,-0.3 0.438 99.8 85.4 -96.8 -1.7 38.7 41.6 40.7 50 48 A L < - 0 0 20 -3,-3.5 -3,-0.4 1,-0.2 3,-0.1 -0.869 48.7-171.0-105.6 135.5 38.1 43.8 37.7 51 49 A H S S- 0 0 156 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.838 81.0 -3.5 -79.1 -37.9 40.5 44.3 34.8 52 50 A R - 0 0 84 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.3 -0.943 63.4-163.0-149.9 168.8 38.4 47.2 33.5 53 51 A Y - 0 0 73 -2,-0.3 -9,-0.3 -3,-0.1 2,-0.3 -0.935 35.9 -81.7-153.1 167.6 35.2 49.1 34.2 54 52 A Y - 0 0 1 -11,-2.8 2,-0.7 -2,-0.3 3,-0.1 -0.552 32.1-156.1 -77.3 129.3 32.7 51.5 32.5 55 53 A Q > - 0 0 71 -2,-0.3 3,-2.5 1,-0.1 4,-0.1 -0.828 7.0-171.8-110.2 90.3 33.8 55.2 32.6 56 54 A R G > S+ 0 0 58 -2,-0.7 3,-1.0 1,-0.3 6,-0.3 0.739 83.3 57.0 -45.7 -33.5 30.6 57.2 32.3 57 55 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.541 97.9 59.9 -88.4 -7.8 32.4 60.4 31.8 58 56 A L G < S+ 0 0 64 -3,-2.5 2,-0.5 -33,-0.0 -1,-0.3 0.204 90.2 88.0-100.3 12.5 34.4 59.2 28.8 59 57 A S X - 0 0 11 -3,-1.0 3,-0.9 -4,-0.1 -36,-0.1 -0.957 59.1-163.3-118.9 118.6 31.1 58.6 26.9 60 58 A S T 3 S+ 0 0 105 -36,-3.0 -1,-0.1 -2,-0.5 -3,-0.0 0.652 93.0 53.9 -71.7 -17.0 29.6 61.4 24.9 61 59 A T T 3 S+ 0 0 29 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.476 80.8 118.5 -98.3 -4.0 26.3 59.6 24.8 62 60 A Y < - 0 0 39 -3,-0.9 2,-0.5 -6,-0.3 23,-0.2 -0.403 42.0-168.4 -63.7 131.0 25.9 59.0 28.6 63 61 A R E -H 84 0A 141 21,-2.6 21,-2.1 -2,-0.2 2,-0.2 -0.974 15.7-139.9-120.7 117.7 22.9 60.5 30.4 64 62 A D E -H 83 0A 52 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.509 5.8-160.7 -63.5 134.5 22.9 60.6 34.2 65 63 A L E - 0 0 78 17,-2.5 18,-0.2 2,-0.2 -1,-0.1 0.451 29.5-134.4 -95.6 -2.2 19.5 59.8 35.6 66 64 A R E + 0 0 212 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.925 67.9 117.6 49.5 48.3 20.6 61.3 38.9 67 65 A K E - 0 0 107 15,-0.5 15,-3.4 2,-0.0 -2,-0.2 -0.985 56.8-138.4-149.2 133.3 19.1 58.3 40.7 68 66 A G E -H 81 0A 45 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.536 14.4-161.0 -95.1 159.3 20.8 55.7 42.9 69 67 A V E -H 80 0A 11 11,-1.9 11,-1.9 -2,-0.2 2,-0.4 -0.989 8.0-171.3-144.5 146.6 20.2 52.0 42.9 70 68 A Y E -H 79 0A 101 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 2.5-178.0-145.6 126.8 20.9 49.1 45.3 71 69 A V E -H 78 0A 8 7,-2.5 7,-1.8 -2,-0.4 2,-0.5 -0.951 3.6-172.8-131.5 108.8 20.5 45.4 44.6 72 70 A P + 0 0 62 0, 0.0 5,-0.1 0, 0.0 -2,-0.0 -0.900 6.4 177.1-102.3 132.2 21.2 42.9 47.4 73 71 A Y - 0 0 63 -2,-0.5 3,-0.1 1,-0.0 4,-0.0 0.811 43.0-116.4 -99.1 -35.7 21.1 39.2 46.4 74 72 A T S S+ 0 0 145 2,-0.0 2,-0.6 0, 0.0 -1,-0.0 -0.397 115.7 45.8 115.8 -59.0 22.1 37.2 49.6 75 73 A Q S S+ 0 0 175 35,-0.0 2,-0.3 -3,-0.0 34,-0.1 -0.889 128.8 9.8-103.4 93.2 25.1 35.9 47.9 76 74 A G - 0 0 10 -2,-0.6 34,-0.2 -3,-0.1 2,-0.1 -1.000 60.1-164.7 149.6-142.4 26.2 39.3 46.5 77 75 A K + 0 0 86 -2,-0.3 31,-3.3 -6,-0.2 2,-0.3 0.098 11.9 167.9 122.8 124.9 25.3 43.0 46.8 78 76 A W E -HI 71 107A 2 -7,-1.8 -7,-2.5 29,-0.3 2,-0.3 -0.983 9.5-168.0-155.4 161.4 26.1 46.0 44.7 79 77 A E E +HI 70 106A 83 27,-2.6 26,-2.1 -2,-0.3 27,-1.4 -0.956 17.7 137.1-141.5 163.8 25.1 49.7 44.2 80 78 A G E -HI 69 104A 9 -11,-1.9 -11,-1.9 -2,-0.3 2,-0.4 -0.978 47.5 -57.9-175.2-164.6 25.6 52.5 41.8 81 79 A E E -HI 68 103A 43 22,-2.0 22,-3.2 -2,-0.3 2,-0.3 -0.821 44.3-128.9 -99.7 137.1 24.3 55.4 39.7 82 80 A L E + I 0 102A 3 -15,-3.4 -17,-2.5 -2,-0.4 -16,-0.5 -0.606 43.4 139.0 -83.4 141.0 21.5 55.0 37.2 83 81 A G E -HI 64 101A 0 18,-1.6 18,-3.3 -19,-0.3 2,-0.3 -0.932 40.2-123.4-161.2 176.5 22.0 56.3 33.7 84 82 A T E +HI 63 100A 16 -21,-2.1 -21,-2.6 16,-0.3 2,-0.3 -0.915 32.5 155.5-127.5 160.1 21.3 55.5 30.1 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.2 -2,-0.3 2,-0.3 -0.959 48.7 -71.1-168.2 173.4 23.7 55.1 27.2 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.8 12,-0.2 2,-0.4 -0.564 51.2-173.5 -80.1 137.7 24.1 53.5 23.9 87 85 A V E +DI 22 97A 1 10,-2.6 10,-2.3 -2,-0.3 2,-0.3 -0.987 8.6 172.5-135.2 139.3 24.6 49.7 24.1 88 86 A S E -D 21 0A 26 -67,-2.2 -67,-2.6 -2,-0.4 8,-0.1 -0.984 28.5-137.1-145.0 154.6 25.4 47.0 21.6 89 87 A I > - 0 0 10 4,-0.4 3,-1.6 6,-0.4 6,-0.2 -0.954 13.4-160.0-106.4 108.8 26.3 43.4 21.3 90 88 A P T 3 S+ 0 0 46 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.886 95.7 38.9 -54.7 -45.1 29.1 42.9 18.8 91 89 A H T 3 S+ 0 0 86 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.245 117.7 61.9-100.1 44.1 28.3 39.2 18.4 92 90 A G S < S- 0 0 9 -3,-1.6 -87,-0.1 1,-0.3 80,-0.0 -0.497 101.1 -18.4-136.7-154.0 24.6 39.8 18.6 93 91 A P - 0 0 17 0, 0.0 2,-2.2 0, 0.0 -4,-0.4 -0.239 64.3-113.5 -56.7 147.7 21.9 41.7 16.6 94 92 A N S S+ 0 0 167 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.350 82.1 102.2 -81.4 58.6 23.2 44.4 14.3 95 93 A V - 0 0 46 -2,-2.2 -6,-0.4 -6,-0.2 2,-0.4 -0.941 61.5-139.4-141.4 157.8 21.6 47.2 16.3 96 94 A T - 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