==== 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 26-JUN-12 4FRS . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.ORTH . 773 4 6 0 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32735.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 224 29.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 0.6 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 0.3 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 . 84 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 6 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 4 8 4 6 6 8 1 0 1 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 58 A G 0 0 60 0, 0.0 184,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -93.3 32.1 -17.0 31.7 2 59 A S + 0 0 87 182,-0.2 2,-0.2 183,-0.1 3,-0.1 -0.995 360.0 173.8-132.9 122.4 34.1 -16.6 28.4 3 60 A F >> + 0 0 48 -2,-0.4 3,-1.5 1,-0.1 4,-1.3 -0.568 10.7 165.2-128.4 64.5 32.6 -15.0 25.2 4 61 A V T 34 S+ 0 0 109 1,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.786 72.0 60.8 -52.6 -39.3 35.7 -15.0 22.9 5 62 A E T 34 S+ 0 0 92 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.755 113.5 37.6 -63.6 -25.6 33.6 -14.3 19.7 6 63 A M T X4 S+ 0 0 5 -3,-1.5 3,-1.2 171,-0.0 172,-0.7 0.613 89.0 106.1-101.9 -18.2 32.4 -11.0 21.3 7 64 A V T 3< S+ 0 0 34 -4,-1.3 170,-0.1 1,-0.2 -5,-0.0 -0.414 91.0 12.1 -64.0 140.6 35.5 -9.8 23.1 8 65 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.2 1,-0.1 169,-0.2 0.752 85.0 131.8 65.3 29.4 37.2 -6.8 21.3 9 66 A N < + 0 0 19 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.459 49.6 84.6 -90.6 -0.7 34.1 -6.2 19.0 10 67 A L E -AB 20 176A 0 166,-2.5 165,-2.7 147,-0.1 166,-0.8 -0.736 51.2-176.6-102.5 154.7 34.0 -2.4 19.6 11 68 A R E +A 19 0A 72 8,-1.8 8,-3.0 -2,-0.3 2,-0.3 -0.930 38.2 60.9-136.4 162.3 35.9 0.5 18.0 12 69 A G E -A 18 0A 5 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.796 61.6-105.0 121.7-164.7 35.9 4.2 18.6 13 70 A K E >> -A 17 0A 62 4,-1.2 4,-2.3 -2,-0.3 3,-0.7 -0.957 37.2 -89.3-159.1 168.4 36.7 6.6 21.5 14 71 A S T 34 S+ 0 0 12 -2,-0.3 323,-0.2 1,-0.2 4,-0.1 0.853 120.4 49.7 -57.6 -38.9 34.9 8.8 24.1 15 72 A G T 34 S+ 0 0 35 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.764 124.0 27.7 -69.3 -30.3 34.7 11.9 21.9 16 73 A Q T <4 S- 0 0 49 -3,-0.7 -2,-0.2 1,-0.2 -1,-0.2 0.524 113.6-107.9-110.2 -13.4 33.3 10.2 18.8 17 74 A G E < -A 13 0A 11 -4,-2.3 -4,-1.2 17,-0.1 2,-0.4 -0.058 25.6 -91.2 98.9 158.6 31.4 7.2 20.3 18 75 A Y E -A 12 0A 2 215,-0.3 17,-3.0 17,-0.3 2,-0.3 -0.900 45.7-169.5-107.8 135.5 32.0 3.5 20.5 19 76 A Y E -AC 11 34A 5 -8,-3.0 -8,-1.8 -2,-0.4 2,-0.3 -0.896 16.5-151.2-133.1 157.9 30.4 1.3 17.7 20 77 A V E -AC 10 33A 2 13,-2.4 13,-3.0 -2,-0.3 2,-0.3 -0.898 29.6-110.4-122.8 145.6 29.7 -2.3 16.8 21 78 A E E + C 0 32A 57 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.648 42.9 171.4 -76.8 139.0 29.5 -3.8 13.3 22 79 A M E - C 0 31A 0 9,-3.0 9,-2.8 -2,-0.3 2,-0.4 -0.929 23.8-139.7-137.9 163.0 25.9 -4.9 12.4 23 80 A T E -DC 90 30A 18 67,-2.3 67,-2.1 -2,-0.3 2,-0.4 -0.980 15.1-170.4-126.2 142.2 24.2 -6.2 9.2 24 81 A V E > +DC 89 29A 1 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.987 45.7 5.8-129.3 140.3 20.7 -5.2 8.1 25 82 A G T 5S- 0 0 6 63,-2.2 36,-0.1 -2,-0.4 4,-0.1 -0.076 87.8 -46.8 86.4 176.1 18.7 -6.8 5.2 26 83 A S T 5S+ 0 0 30 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.986 131.1 30.4-133.1 113.0 18.9 -9.7 2.7 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.641 121.9-102.3 -67.4 159.3 21.5 -9.9 1.3 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.307 29.9-154.8 -60.8 135.5 23.3 -8.4 4.5 29 86 A Q E < -C 24 0A 30 -5,-2.2 -5,-2.1 -4,-0.1 2,-0.3 -0.959 17.1-137.1-109.9 115.9 24.3 -4.8 4.4 30 87 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.584 30.4 167.9 -76.0 133.0 27.2 -4.1 6.8 31 88 A L E -C 22 0A 3 -9,-2.8 -9,-3.0 -2,-0.3 2,-0.5 -0.979 34.8-124.3-141.1 152.4 27.0 -0.9 8.9 32 89 A N E -C 21 0A 2 -2,-0.3 88,-3.2 -11,-0.2 89,-0.8 -0.846 33.7-160.8 -94.5 129.3 28.9 0.5 11.9 33 90 A I E -Ce 20 121A 0 -13,-3.0 -13,-2.4 -2,-0.5 89,-0.2 -0.962 17.9-122.6-128.0 125.4 26.5 1.3 14.7 34 91 A L E -Ce 19 122A 13 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.290 25.5-131.2 -60.9 129.7 26.9 3.5 17.8 35 92 A V E + e 0 123A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.805 34.9 178.6 -87.7 111.4 26.3 1.6 21.1 36 93 A D E > + e 0 124A 18 87,-2.3 89,-2.5 -2,-0.7 3,-1.0 -0.852 27.2 174.0-126.1 100.2 23.9 3.9 23.0 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.444 79.9 70.2 -79.0 0.6 22.5 3.0 26.4 38 95 A G T 3 S+ 0 0 13 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.210 101.5 37.0-100.3 8.8 20.9 6.5 26.6 39 96 A S < - 0 0 10 -3,-1.0 87,-3.0 84,-0.1 92,-0.1 -0.934 63.0-142.9-150.7 173.0 18.2 5.9 23.9 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.262 63.0 95.3-132.6 13.2 15.9 3.2 22.7 41 98 A N - 0 0 6 98,-0.1 83,-1.5 89,-0.1 2,-0.8 -0.873 60.4-141.6-107.6 145.8 15.7 3.4 18.8 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.901 38.5 169.9 -98.1 106.0 17.6 1.4 16.2 43 100 A A E -Fg 122 104A 1 79,-2.1 79,-3.0 -2,-0.8 2,-0.3 -0.998 10.7-176.1-128.5 130.1 18.1 4.2 13.6 44 101 A V E -Fg 121 105A 0 60,-2.5 62,-3.0 -2,-0.4 77,-0.3 -0.967 36.6 -99.3-129.0 147.3 20.3 4.0 10.5 45 102 A G E + g 0 106A 1 75,-3.4 11,-3.0 -2,-0.3 62,-0.1 -0.358 41.9 171.3 -57.8 129.4 21.4 6.4 7.7 46 103 A A + 0 0 9 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.143 58.1 46.0-132.5 18.7 19.2 5.3 4.8 47 104 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.968 99.6 -74.5-156.9 152.8 19.9 8.1 2.3 48 105 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.207 49.8 174.8 -57.2 141.8 23.2 9.8 1.1 49 106 A H > - 0 0 54 3,-0.4 3,-1.9 -4,-0.1 5,-0.0 -0.983 40.9-120.6-144.9 142.2 24.8 12.2 3.5 50 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.780 115.5 45.7 -53.7 -28.9 28.2 14.1 3.2 51 108 A F T 3 S+ 0 0 97 64,-0.1 2,-0.4 62,-0.1 65,-0.3 0.327 100.8 79.4 -97.7 4.6 29.5 12.4 6.4 52 109 A L < - 0 0 18 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.944 48.3-176.1-112.9 133.3 28.3 8.9 5.5 53 110 A H S S+ 0 0 138 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.520 80.1 22.9-102.3 -6.4 30.3 6.6 3.1 54 111 A R + 0 0 75 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.970 66.0 177.7-150.2 159.5 27.5 4.0 3.3 55 112 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.972 41.1 -80.1-157.3 164.0 23.8 3.7 4.2 56 113 A Y - 0 0 3 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.1 -0.612 35.6-159.9 -73.7 122.3 20.9 1.3 4.4 57 114 A Q > - 0 0 64 -2,-0.4 3,-1.7 1,-0.2 4,-0.3 -0.857 8.4-175.9-108.2 88.7 19.4 0.7 0.9 58 115 A R G > S+ 0 0 43 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.845 80.2 62.6 -56.3 -37.3 15.9 -0.7 1.7 59 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.669 101.8 53.2 -64.8 -18.1 15.2 -1.3 -2.1 60 117 A L G < S+ 0 0 95 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.424 91.7 88.2 -95.0 -3.2 18.1 -3.8 -2.1 61 118 A S X - 0 0 11 -3,-1.7 3,-0.9 -4,-0.3 -36,-0.1 -0.889 56.7-166.0-101.8 120.0 16.7 -5.8 0.9 62 119 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.680 92.1 51.6 -73.5 -18.6 14.2 -8.6 -0.0 63 120 A T T 3 S+ 0 0 29 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.387 79.4 124.7-102.2 3.3 13.2 -8.9 3.7 64 121 A Y < - 0 0 57 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.390 41.5-166.5 -62.4 135.1 12.5 -5.1 4.1 65 122 A R E -H 86 0A 148 21,-2.3 21,-2.4 -2,-0.1 2,-0.5 -0.997 14.4-137.3-129.0 124.3 9.0 -4.4 5.5 66 123 A D E -H 85 0A 95 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.726 10.4-166.5 -83.4 126.0 7.5 -0.9 5.3 67 124 A L E - 0 0 77 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.449 33.5-133.6 -87.3 -3.1 5.6 0.1 8.5 68 125 A R E + 0 0 212 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.894 67.3 110.7 52.2 49.0 4.2 3.1 6.6 69 126 A K E -H 84 0A 97 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.968 55.2-144.9-154.8 135.9 5.0 5.6 9.4 70 127 A G E -H 83 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.529 8.8-159.9 -97.8 164.2 7.4 8.4 10.0 71 128 A V E -H 82 0A 11 11,-2.3 11,-3.0 -2,-0.2 2,-0.5 -0.987 4.4-163.7-147.6 134.3 9.3 9.5 13.1 72 129 A Y E -H 81 0A 139 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.992 8.3-175.5-121.2 122.0 10.9 12.8 14.0 73 130 A V E -H 80 0A 0 7,-3.2 7,-1.9 -2,-0.5 2,-0.4 -0.868 3.2-171.0-123.8 98.0 13.3 12.8 16.9 74 131 A P + 0 0 53 0, 0.0 2,-0.2 0, 0.0 5,-0.2 -0.729 11.9 168.0 -90.7 134.8 14.7 16.2 17.9 75 132 A Y - 0 0 100 -2,-0.4 4,-0.0 2,-0.3 -2,-0.0 -0.710 49.2-116.1-125.7-178.6 17.6 16.4 20.4 76 133 A T S S+ 0 0 157 -2,-0.2 3,-0.1 2,-0.1 -1,-0.1 0.769 117.5 48.3 -87.4 -32.3 20.0 19.1 21.6 77 134 A Q S S- 0 0 146 1,-0.3 -2,-0.3 -3,-0.1 35,-0.1 0.419 130.0 -21.3 -71.8-138.9 22.7 16.8 20.1 78 135 A G - 0 0 3 34,-0.2 2,-0.3 33,-0.1 -1,-0.3 -0.394 59.9-142.3 -78.3 152.4 21.5 15.8 16.5 79 136 A K E - I 0 110A 25 31,-2.7 31,-2.7 -5,-0.2 2,-0.3 -0.848 23.4-179.2-104.2 144.4 18.0 15.8 15.1 80 137 A W E -HI 73 109A 8 -7,-1.9 -7,-3.2 -2,-0.3 2,-0.4 -0.999 16.9-162.5-145.7 147.9 16.8 13.1 12.8 81 138 A E E +HI 72 108A 78 27,-2.9 26,-1.9 -2,-0.3 27,-1.5 -0.985 23.6 165.3-127.8 138.2 13.7 12.1 10.9 82 139 A G E -HI 71 106A 5 -11,-3.0 -11,-2.3 -2,-0.4 2,-0.5 -0.896 37.2-110.3-145.3 178.4 13.1 8.7 9.5 83 140 A E E -HI 70 105A 84 22,-2.0 22,-3.0 -2,-0.3 -13,-0.2 -0.962 37.2-128.6-115.8 125.5 10.7 6.1 8.0 84 141 A L E +HI 69 104A 2 -15,-3.2 -17,-2.0 -2,-0.5 -15,-0.5 -0.536 43.5 136.3 -79.5 141.1 9.9 3.1 10.2 85 142 A G E -HI 66 103A 2 18,-1.8 18,-2.9 -19,-0.2 2,-0.3 -0.917 41.0-117.2-162.1-179.5 10.2 -0.4 8.9 86 143 A T E +HI 65 102A 16 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.940 31.9 157.9-129.4 157.9 11.4 -3.9 9.9 87 144 A D E - 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