==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-MAY-12 4FCO . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.T.CHEN,W.Y.CHEN,L.LI,Y.C.XU . 374 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16292.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 69.3 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 . 110 29.4 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 . 1 0.3 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 . 2 0.5 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 . 5 1.3 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 4 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 . 2 5 1 3 2 5 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 45 A G > 0 0 86 0, 0.0 3,-1.6 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 178.0 -12.9 23.3 -32.9 2 46 A S T 3 + 0 0 117 1,-0.3 3,-0.4 2,-0.1 171,-0.1 0.822 360.0 53.5 -64.0 -27.6 -10.8 26.3 -32.1 3 47 A F T >> S+ 0 0 46 1,-0.2 3,-2.3 169,-0.2 4,-0.6 0.147 71.3 123.3 -90.5 18.4 -11.3 25.6 -28.3 4 48 A V G X4 + 0 0 88 -3,-1.6 3,-1.1 1,-0.3 -1,-0.2 0.793 64.1 61.3 -53.7 -34.9 -10.1 22.0 -28.6 5 49 A E G 34 S+ 0 0 165 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.644 102.3 53.6 -72.9 -9.9 -7.3 22.4 -26.0 6 50 A M G X4 S+ 0 0 19 -3,-2.3 3,-1.2 160,-0.0 161,-0.6 0.572 83.4 108.2 -94.3 -12.3 -9.9 23.2 -23.3 7 51 A V T << S+ 0 0 37 -3,-1.1 159,-0.1 -4,-0.6 -3,-0.0 -0.422 87.2 11.1 -66.9 139.0 -11.9 20.1 -23.9 8 52 A D T 3 S+ 0 0 119 -2,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.809 83.3 135.6 63.6 32.9 -11.7 17.5 -21.2 9 53 A N < + 0 0 15 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.401 50.0 81.6 -90.1 3.1 -9.9 19.9 -18.8 10 54 A L E +A 165 0A 5 155,-2.4 155,-0.8 10,-0.1 2,-0.3 -0.825 54.1 179.9-107.4 149.6 -12.1 18.9 -15.8 11 55 A R E -AB 164 19A 130 8,-2.0 8,-2.8 -2,-0.3 2,-0.3 -0.892 7.6-168.0-134.4 167.7 -11.7 16.0 -13.5 12 56 A G - 0 0 16 151,-1.3 2,-0.7 -2,-0.3 6,-0.1 -0.956 16.7-139.0-155.0 144.8 -13.5 14.6 -10.5 13 57 A K S S- 0 0 28 104,-0.5 3,-0.2 4,-0.5 106,-0.1 -0.866 83.4 -28.4-113.9 100.8 -12.6 11.9 -8.0 14 58 A S S S- 0 0 84 -2,-0.7 289,-0.2 1,-0.2 -1,-0.2 0.844 116.6 -62.3 64.2 36.0 -15.5 9.6 -7.1 15 59 A G S S+ 0 0 33 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.887 99.5 131.6 60.5 43.4 -18.0 12.4 -7.7 16 60 A Q S S- 0 0 61 1,-0.4 103,-0.1 -3,-0.2 -1,-0.1 0.056 77.8 -45.3-115.1 23.3 -16.7 14.7 -5.0 17 61 A G - 0 0 19 2,-0.0 -4,-0.5 101,-0.0 2,-0.5 -0.096 56.8 -99.8 124.7 143.7 -16.5 17.9 -7.2 18 62 A Y - 0 0 12 204,-0.3 17,-2.9 17,-0.3 2,-0.3 -0.783 44.7-175.3 -94.2 129.9 -15.3 18.9 -10.6 19 63 A Y E -BC 11 34A 4 -8,-2.8 -8,-2.0 -2,-0.5 2,-0.3 -0.913 18.3-157.0-133.2 154.4 -12.0 20.6 -10.7 20 64 A V E - C 0 33A 2 13,-2.5 13,-3.1 -2,-0.3 2,-0.3 -0.903 31.4-107.1-122.9 148.5 -9.6 22.3 -13.1 21 65 A E E - C 0 32A 67 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.622 37.9-177.2 -76.2 134.4 -5.8 22.8 -12.8 22 66 A M E - C 0 31A 0 9,-2.5 9,-2.7 -2,-0.3 2,-0.6 -0.995 17.1-144.3-132.8 141.9 -4.8 26.4 -12.1 23 67 A T E -DC 90 30A 26 67,-3.1 67,-2.4 -2,-0.4 2,-0.4 -0.920 20.8-173.0-111.9 121.3 -1.2 27.6 -11.8 24 68 A V E > -DC 89 29A 0 5,-3.1 5,-1.6 -2,-0.6 65,-0.2 -0.899 38.1 -7.3-117.7 141.3 -0.5 30.3 -9.2 25 69 A G T 5S- 0 0 12 63,-2.6 4,-0.2 -2,-0.4 36,-0.1 -0.042 85.6 -43.0 81.8-175.0 2.5 32.4 -8.4 26 70 A S T 5S+ 0 0 45 2,-0.2 36,-2.9 1,-0.0 37,-0.4 -0.968 124.2 29.3-148.5 123.8 6.1 32.4 -9.6 27 71 A P T 5S- 0 0 90 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.647 122.5 -89.3 -61.1 168.4 7.8 30.0 -10.0 28 72 A P T 5 - 0 0 101 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.180 40.5-174.1 -65.3 138.4 4.6 28.1 -10.8 29 73 A Q E < -C 24 0A 26 -5,-1.6 -5,-3.1 -4,-0.2 2,-0.4 -0.945 13.4-160.6-125.2 109.6 2.5 26.2 -8.2 30 74 A T E +C 23 0A 44 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.740 14.0 173.9 -95.5 134.9 -0.2 24.2 -9.8 31 75 A L E -C 22 0A 3 -9,-2.7 -9,-2.5 -2,-0.4 2,-0.5 -0.946 36.7-108.7-134.5 156.5 -3.2 23.1 -7.8 32 76 A N E -C 21 0A 3 -2,-0.3 88,-3.1 -11,-0.2 89,-0.8 -0.786 39.1-162.2 -86.4 122.7 -6.5 21.4 -8.5 33 77 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.5 -2,-0.5 89,-0.3 -0.921 16.2-127.5-118.2 123.0 -9.4 23.9 -8.1 34 78 A L E -Ce 19 122A 12 87,-3.0 89,-3.3 -2,-0.5 2,-0.7 -0.447 24.1-128.8 -66.2 132.1 -13.0 23.1 -7.7 35 79 A V E + e 0 123A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.741 33.6 178.3 -86.0 115.8 -15.2 24.9 -10.2 36 80 A D E > + e 0 124A 8 87,-2.4 89,-2.7 -2,-0.7 3,-1.0 -0.860 24.8 174.7-128.1 99.2 -18.0 26.7 -8.3 37 81 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.485 79.4 71.5 -78.0 1.8 -20.6 28.8 -10.0 38 82 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.316 101.2 33.6-100.7 7.6 -22.3 29.2 -6.6 39 83 A S < - 0 0 10 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.911 64.0-139.4-150.5 178.1 -19.8 31.5 -4.9 40 84 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.259 63.6 98.6-135.2 13.5 -17.4 34.3 -5.8 41 85 A N - 0 0 4 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.896 56.7-146.8-105.6 135.2 -14.1 33.8 -4.0 42 86 A F E +F 123 0A 9 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.889 35.8 165.4 -91.5 117.6 -11.0 32.2 -5.4 43 87 A A E -Fg 122 104A 0 79,-2.5 79,-2.9 -2,-0.6 2,-0.4 -0.997 18.9-168.1-140.6 143.2 -9.4 30.5 -2.5 44 88 A V E -Fg 121 105A 0 60,-2.7 62,-2.9 -2,-0.4 77,-0.3 -0.986 34.7-101.6-133.5 140.6 -6.7 27.8 -2.1 45 89 A G E + g 0 106A 0 75,-3.3 11,-3.0 -2,-0.4 62,-0.2 -0.372 40.4 174.2 -52.1 134.7 -5.4 25.7 0.7 46 90 A A + 0 0 10 60,-2.7 12,-0.2 9,-0.3 -1,-0.1 0.138 56.9 44.1-137.2 18.0 -2.3 27.3 1.9 47 91 A A S S- 0 0 29 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.967 99.2 -71.6-158.4 155.8 -1.3 25.3 5.0 48 92 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.198 50.6 172.6 -55.0 142.4 -1.2 21.6 5.8 49 93 A H > - 0 0 51 3,-0.4 3,-2.0 -4,-0.1 59,-0.0 -0.971 42.6-117.8-147.3 144.7 -4.6 19.8 6.1 50 94 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.791 116.4 45.1 -53.3 -29.8 -5.2 16.0 6.5 51 95 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.397 98.5 87.4 -98.1 3.2 -7.2 16.0 3.2 52 96 A L < - 0 0 16 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.886 44.1-179.9-106.4 131.9 -4.7 18.0 1.2 53 97 A H S S+ 0 0 167 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.627 79.3 21.1 -96.5 -19.9 -1.7 16.5 -0.6 54 98 A R - 0 0 96 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.972 66.6-178.5-141.9 157.2 -0.5 19.9 -1.9 55 99 A Y - 0 0 77 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.984 36.7 -86.9-154.5 163.2 -1.0 23.6 -0.9 56 100 A Y - 0 0 2 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.0 -0.541 32.2-158.7 -71.6 126.6 -0.1 27.1 -1.9 57 101 A Q > - 0 0 70 -2,-0.3 3,-1.4 1,-0.2 4,-0.3 -0.845 7.7-174.3-110.9 94.4 3.3 28.3 -0.4 58 102 A R G > S+ 0 0 52 -2,-0.8 3,-1.4 1,-0.3 6,-0.3 0.801 79.4 61.7 -60.8 -32.7 3.2 32.1 -0.5 59 103 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.760 101.5 54.1 -69.2 -21.4 6.7 32.5 0.7 60 104 A L G < S+ 0 0 93 -3,-1.4 2,-0.7 1,-0.0 -1,-0.3 0.500 91.1 87.3 -88.0 -4.7 8.0 30.7 -2.4 61 105 A S X - 0 0 8 -3,-1.4 3,-1.1 -4,-0.3 -36,-0.1 -0.857 57.0-167.4-101.5 114.4 6.1 33.0 -4.8 62 106 A S T 3 S+ 0 0 99 -36,-2.9 -1,-0.1 -2,-0.7 -4,-0.0 0.730 89.4 52.3 -68.5 -21.7 8.1 36.1 -5.7 63 107 A T T 3 S+ 0 0 32 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.414 79.8 120.0 -97.8 -0.5 5.0 37.7 -7.2 64 108 A Y < - 0 0 41 -3,-1.1 2,-0.5 -6,-0.3 23,-0.2 -0.464 44.8-164.0 -66.1 134.1 2.8 37.2 -4.2 65 109 A R E -H 86 0A 149 21,-2.7 21,-2.2 -2,-0.2 2,-0.2 -0.968 13.7-137.2-124.9 116.7 1.4 40.5 -2.7 66 110 A D E -H 85 0A 95 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.495 8.9-163.6 -71.7 131.3 -0.1 40.4 0.8 67 111 A L E - 0 0 79 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.517 30.8-132.9 -93.4 -6.2 -3.3 42.4 1.1 68 112 A R E + 0 0 222 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.892 67.2 112.3 60.1 43.4 -3.0 42.5 4.9 69 113 A K E - 0 0 81 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.990 60.2-133.1-149.3 135.9 -6.6 41.5 5.4 70 114 A G E -H 83 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.410 19.9-162.6 -81.8 161.9 -8.3 38.4 6.8 71 115 A V E -H 82 0A 11 11,-2.2 11,-2.6 34,-0.1 2,-0.4 -0.991 8.4-170.6-147.6 142.3 -11.2 36.6 5.0 72 116 A Y E -H 81 0A 135 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 4.1-173.9-133.7 129.1 -13.9 34.1 6.2 73 117 A V E -H 80 0A 8 7,-2.4 7,-1.9 -2,-0.4 2,-0.4 -0.955 2.8-170.3-129.8 114.9 -16.3 32.3 3.9 74 118 A P E -H 79 0A 66 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.842 10.5-171.8 -97.6 138.3 -19.1 30.0 5.2 75 119 A Y - 0 0 53 3,-3.0 3,-0.2 -2,-0.4 -36,-0.0 -0.552 45.6 -92.7-112.8-176.7 -21.0 27.9 2.7 76 120 A T S S+ 0 0 109 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.919 125.1 30.5 -59.9 -41.6 -24.1 25.8 3.0 77 121 A Q S S- 0 0 133 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.982 126.3 -15.6-120.5 118.1 -21.6 23.0 3.6 78 122 A G - 0 0 19 -2,-0.5 -3,-3.0 -3,-0.2 2,-0.3 0.030 57.9-138.6 83.8 171.1 -18.3 23.9 5.3 79 123 A A E -HI 74 110A 11 31,-1.5 31,-2.9 -5,-0.3 2,-0.3 -0.967 10.3-163.0-162.2 156.3 -16.4 27.1 6.0 80 124 A W E -HI 73 109A 2 -7,-1.9 -7,-2.4 -2,-0.3 2,-0.3 -0.986 8.5-148.5-145.2 159.7 -12.8 28.3 5.9 81 125 A A E +HI 72 108A 34 27,-2.8 26,-2.0 -2,-0.3 27,-1.8 -0.945 32.8 137.3-124.8 147.8 -10.7 31.2 7.2 82 126 A G E -HI 71 106A 8 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.4 -0.874 45.0 -84.1-166.0-162.3 -7.7 32.7 5.4 83 127 A E E -HI 70 105A 81 22,-1.8 22,-3.2 -2,-0.3 -13,-0.2 -0.980 35.0-126.1-133.4 134.7 -5.7 35.6 4.3 84 128 A L E + I 0 104A 3 -15,-3.1 -17,-2.3 -2,-0.4 -16,-0.6 -0.534 41.7 133.8 -86.0 147.2 -6.1 37.8 1.3 85 129 A G E -HI 66 103A 0 18,-1.3 18,-3.0 -19,-0.3 2,-0.3 -0.933 42.4-113.9-165.7-179.2 -3.4 38.6 -1.3 86 130 A T E +HI 65 102A 19 -21,-2.2 -21,-2.7 -2,-0.3 2,-0.3 -0.942 33.4 159.1-127.1 155.6 -2.9 38.8 -5.0 87 131 A D E - I 0 101A 0 14,-1.7 14,-2.4 -2,-0.3 2,-0.2 -0.966 46.5 -77.5-160.5 169.6 -0.7 36.7 -7.3 88 132 A L E - I 0 100A 58 -2,-0.3 -63,-2.6 12,-0.2 2,-0.4 -0.566 48.1-171.3 -76.4 140.8 -0.3 35.7 -10.9 89 133 A V E +DI 24 99A 1 10,-2.6 10,-2.5 -2,-0.2 2,-0.3 -0.998 11.6 171.7-139.7 130.8 -2.7 33.0 -12.1 90 134 A S E -D 23 0A 31 -67,-2.4 -67,-3.1 -2,-0.4 8,-0.1 -0.928 26.9-140.5-129.9 159.6 -3.0 31.0 -15.3 91 135 A I > - 0 0 5 4,-0.5 3,-2.3 6,-0.5 6,-0.2 -0.953 14.5-158.4-118.7 104.9 -5.2 28.0 -16.3 92 136 A P T 3 S+ 0 0 65 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.852 94.3 35.6 -59.4 -35.1 -2.9 25.8 -18.3 93 137 A H T 3 S+ 0 0 91 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.016 118.4 64.1-103.9 29.6 -5.8 24.0 -20.1 94 138 A G S < S- 0 0 12 -3,-2.3 74,-0.0 1,-0.3 -89,-0.0 -0.231 103.1 -20.1-122.8-146.4 -7.8 27.2 -20.2 95 139 A P - 0 0 10 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.276 63.7-113.6 -68.8 154.3 -7.2 30.5 -22.0 96 140 A N S S+ 0 0 165 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.489 82.5 93.4 -86.0 66.5 -3.7 31.5 -23.1 97 141 A V - 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