==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-12 4I0G . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO,E.BRECHT . 393 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17973.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 67.4 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 . 115 29.3 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 . 2 0.5 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 . 53 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 29 7.4 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 5 2 3 3 4 0 0 1 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 58 A G 0 0 30 0, 0.0 95,-0.3 0, 0.0 92,-0.1 0.000 360.0 360.0 360.0 54.3 13.5 -11.1 36.2 2 59 A S - 0 0 62 93,-0.1 4,-0.5 1,-0.1 5,-0.0 0.096 360.0 -89.4 -77.9-162.3 15.5 -14.0 37.7 3 60 A F S >> S+ 0 0 73 2,-0.2 4,-1.5 1,-0.1 3,-0.8 0.872 135.8 52.4 -80.4 -37.1 16.0 -17.1 35.7 4 61 A V T 34 S+ 0 0 109 1,-0.2 -1,-0.1 2,-0.2 3,-0.1 0.859 106.0 55.0 -56.3 -35.3 12.8 -18.4 37.2 5 62 A E T 34 S+ 0 0 115 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.740 111.5 44.4 -69.4 -19.4 11.2 -15.1 36.1 6 63 A M T X4 S+ 0 0 3 -3,-0.8 3,-1.7 -4,-0.5 163,-0.7 0.598 85.2 108.2 -99.0 -17.1 12.4 -15.8 32.5 7 64 A V T 3< S+ 0 0 52 -4,-1.5 161,-0.1 1,-0.3 -5,-0.0 -0.417 91.2 12.8 -57.3 130.2 11.3 -19.5 32.4 8 65 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.3 -2,-0.1 160,-0.2 0.686 85.3 132.1 70.9 22.9 8.3 -19.8 30.0 9 66 A N < + 0 0 16 -3,-1.7 12,-0.5 84,-0.1 2,-0.3 0.471 53.7 79.3 -81.2 -2.3 8.7 -16.3 28.6 10 67 A L E +A 167 0A 0 157,-2.4 157,-1.2 -4,-0.1 2,-0.3 -0.816 51.2 167.6-106.2 150.4 8.3 -17.5 25.0 11 68 A R E +AB 166 19A 101 8,-1.8 8,-3.6 -2,-0.3 2,-0.3 -0.954 8.0 150.8-144.9 161.0 5.2 -18.4 23.0 12 69 A G E -AB 165 18A 2 153,-1.9 153,-1.6 -2,-0.3 2,-0.3 -0.975 39.7-100.5-162.5-178.5 4.4 -19.2 19.4 13 70 A K E > -A 164 0A 49 4,-0.7 3,-1.9 -2,-0.3 2,-0.4 -0.880 57.1 -85.0-107.6 156.7 2.4 -20.9 16.7 14 71 A S T 3 S+ 0 0 23 149,-1.6 149,-0.1 -2,-0.3 150,-0.1 -0.411 112.7 2.8 -65.5 114.3 3.7 -24.0 14.9 15 72 A G T 3 S+ 0 0 42 -2,-0.4 -1,-0.3 211,-0.1 212,-0.2 0.628 115.5 84.3 87.3 13.6 6.0 -23.1 12.0 16 73 A Q S < S- 0 0 39 -3,-1.9 -2,-0.2 1,-0.3 98,-0.1 0.047 92.0-123.5-136.2 19.3 5.7 -19.3 12.7 17 74 A G - 0 0 11 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 -0.037 29.3 -62.2 82.4-170.6 8.5 -19.1 15.4 18 75 A Y E -B 12 0A 6 17,-0.4 17,-3.2 206,-0.3 2,-0.3 -0.967 41.0-161.4-124.9 138.4 8.7 -18.0 18.9 19 76 A Y E -BC 11 34A 30 -8,-3.6 -8,-1.8 -2,-0.4 2,-0.3 -0.799 5.7-159.1-124.3 155.8 8.1 -14.5 20.5 20 77 A V E - C 0 33A 1 13,-2.2 13,-2.9 -2,-0.3 2,-0.4 -0.911 30.9-107.1-124.3 151.1 9.0 -12.8 23.7 21 78 A E E + C 0 32A 62 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.669 39.6 176.8 -81.9 135.3 7.3 -9.7 25.1 22 79 A M E - C 0 31A 0 9,-2.0 9,-2.2 -2,-0.4 2,-0.5 -0.981 21.8-141.2-133.5 145.9 9.3 -6.4 24.9 23 80 A T E -DC 90 30A 18 67,-2.1 67,-1.9 -2,-0.3 2,-0.4 -0.953 18.2-167.9-107.5 129.3 8.3 -2.9 26.0 24 81 A V E > -DC 89 29A 0 5,-2.4 5,-1.8 -2,-0.5 65,-0.2 -0.931 45.9 -9.3-113.3 136.7 9.3 -0.0 23.7 25 82 A G T 5S- 0 0 6 63,-2.4 4,-0.2 -2,-0.4 36,-0.1 0.134 88.6 -41.9 78.7 173.9 9.1 3.7 24.7 26 83 A S T 5S+ 0 0 33 2,-0.1 36,-2.8 1,-0.1 37,-0.4 -0.999 127.8 31.1-131.6 128.4 7.6 5.7 27.5 27 84 A P T 5S- 0 0 92 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.679 119.6-102.7 -68.3 161.4 5.0 5.1 28.6 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.211 28.4-159.7 -63.9 140.0 5.7 1.5 27.7 29 86 A Q E < -C 24 0A 25 -5,-1.8 -5,-2.4 -4,-0.2 2,-0.4 -0.994 16.9-144.4-109.0 121.3 4.1 -0.1 24.6 30 87 A T E +C 23 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.752 26.1 172.4 -91.8 128.9 4.1 -4.0 25.0 31 88 A L E -C 22 0A 3 -9,-2.2 -9,-2.0 -2,-0.4 2,-0.6 -0.946 35.3-118.7-137.5 155.8 4.7 -5.9 21.8 32 89 A N E -C 21 0A 22 -2,-0.3 88,-3.6 -11,-0.2 89,-0.8 -0.884 35.7-167.0-104.7 124.0 5.2 -9.6 20.9 33 90 A I E -Ce 20 121A 0 -13,-2.9 -13,-2.2 -2,-0.6 89,-0.3 -0.932 19.0-125.1-122.3 122.8 8.6 -9.8 19.2 34 91 A L E -Ce 19 122A 15 87,-3.4 89,-3.5 -2,-0.5 2,-0.5 -0.430 22.7-129.5 -65.3 131.2 9.9 -12.9 17.3 35 92 A V E + e 0 123A 2 -17,-3.2 2,-0.4 87,-0.2 -17,-0.4 -0.791 33.2 179.4 -80.3 121.0 13.3 -14.2 18.6 36 93 A D E > + e 0 124A 10 87,-2.3 89,-3.0 -2,-0.5 3,-0.8 -0.935 22.2 176.9-136.6 101.2 15.6 -14.5 15.4 37 94 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.4 1,-0.2 90,-0.1 0.539 79.4 68.7 -83.1 -6.0 19.1 -15.7 15.7 38 95 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.345 101.8 42.1 -98.7 22.8 19.6 -15.5 12.0 39 96 A S < - 0 0 17 -3,-0.8 87,-3.4 84,-0.2 92,-0.1 -0.929 62.6-143.6-155.5 176.3 19.4 -11.7 11.7 40 97 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.355 62.5 98.3-136.1 2.1 20.7 -8.7 13.5 41 98 A N - 0 0 11 89,-0.1 83,-1.2 98,-0.1 2,-0.6 -0.808 57.5-145.4-100.0 133.0 17.9 -5.9 13.4 42 99 A F E +F 123 0A 6 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.854 38.0 166.4 -85.7 121.5 15.4 -5.0 16.0 43 100 A A E -Fg 122 104A 0 79,-2.5 79,-3.2 -2,-0.6 2,-0.4 -0.992 16.1-171.9-144.9 136.8 12.4 -4.1 13.9 44 101 A V E -Fg 121 105A 1 60,-2.8 62,-3.2 -2,-0.4 77,-0.3 -0.997 35.3-101.6-136.3 134.7 8.8 -3.6 14.8 45 102 A G E + g 0 106A 1 75,-3.3 11,-3.6 -2,-0.4 62,-0.1 -0.225 42.0 174.3 -45.4 128.7 5.5 -3.1 12.9 46 103 A A + 0 0 11 60,-1.9 12,-0.2 9,-0.3 -1,-0.1 0.058 53.0 43.4-145.0 24.2 4.8 0.7 13.1 47 104 A A S S- 0 0 33 7,-0.1 9,-0.1 59,-0.1 -1,-0.1 -0.945 98.5 -66.5-158.8 162.6 1.8 1.4 10.9 48 105 A P + 0 0 103 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 -0.253 50.1 175.1 -55.8 142.9 -1.5 -0.2 10.3 49 106 A H B > -N 52 0B 48 3,-0.5 3,-2.5 1,-0.1 5,-0.1 -0.982 40.5-122.0-147.9 136.8 -1.6 -3.6 8.7 50 107 A P T 3 S+ 0 0 123 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.792 116.2 45.3 -47.5 -31.2 -4.5 -6.0 8.0 51 108 A F T 3 S+ 0 0 90 62,-0.1 2,-0.4 64,-0.1 67,-0.3 0.383 107.7 69.5 -95.7 2.4 -2.8 -8.7 10.1 52 109 A L B < +N 49 0B 23 -3,-2.5 -3,-0.5 1,-0.1 3,-0.1 -0.940 42.1 172.1-120.9 146.7 -1.8 -6.4 12.9 53 110 A H S S+ 0 0 155 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.387 79.8 40.7-124.6 -15.9 -4.0 -4.7 15.5 54 111 A R + 0 0 80 -7,-0.1 -1,-0.3 -5,-0.1 2,-0.3 -0.998 65.2 152.9-133.1 151.1 -1.2 -3.4 17.5 55 112 A Y - 0 0 51 -2,-0.4 2,-0.6 -3,-0.1 -9,-0.3 -0.869 53.5 -69.4-154.8 172.6 2.1 -2.0 16.4 56 113 A Y - 0 0 1 -11,-3.6 2,-0.8 -2,-0.3 3,-0.1 -0.724 41.2-157.8 -77.2 122.0 4.7 0.5 17.7 57 114 A Q > - 0 0 59 -2,-0.6 3,-1.6 1,-0.2 4,-0.3 -0.863 6.8-170.9-103.5 97.4 3.3 4.0 17.7 58 115 A R G > S+ 0 0 61 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.853 83.5 61.6 -55.6 -36.1 6.3 6.3 17.6 59 116 A Q G 3 S+ 0 0 136 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.682 99.6 54.6 -65.6 -21.7 4.1 9.3 18.3 60 117 A L G < S+ 0 0 92 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.416 91.8 86.6 -91.8 -1.7 3.0 7.9 21.7 61 118 A S X - 0 0 9 -3,-1.5 3,-1.1 -4,-0.3 -36,-0.1 -0.876 54.4-170.0-101.8 111.7 6.6 7.5 22.9 62 119 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -4,-0.0 0.707 89.2 52.4 -68.2 -18.1 8.1 10.6 24.6 63 120 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.330 82.7 117.7-101.5 1.9 11.6 8.9 24.6 64 121 A Y < - 0 0 41 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.478 43.3-168.8 -71.8 137.5 11.6 8.1 20.9 65 122 A R E -H 86 0A 146 21,-2.5 21,-2.0 -2,-0.2 2,-0.3 -0.991 17.0-133.9-131.6 128.2 14.3 9.7 18.6 66 123 A D E -H 85 0A 47 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.598 5.0-159.6 -77.0 129.1 14.3 9.6 14.8 67 124 A L E - 0 0 82 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.404 35.3-130.9 -86.7 2.2 17.7 8.7 13.2 68 125 A R E S+ 0 0 200 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.903 70.9 106.6 50.2 47.9 16.4 10.4 10.1 69 126 A K E -H 84 0A 121 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.974 58.7-139.3-156.5 137.6 17.4 7.4 7.9 70 127 A G E -H 83 0A 42 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.499 10.0-157.8 -93.2 163.1 15.5 4.6 6.2 71 128 A V E -H 82 0A 8 11,-2.3 11,-2.3 -2,-0.2 2,-0.4 -0.993 0.5-160.0-139.9 145.2 16.3 0.9 5.9 72 129 A Y E -H 81 0A 135 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.986 4.3-170.0-129.9 120.4 15.1 -1.6 3.3 73 130 A V E -H 80 0A 10 7,-3.9 7,-1.9 -2,-0.4 2,-0.3 -0.820 3.6-170.6-120.0 91.5 15.2 -5.4 4.0 74 131 A P E -H 79 0A 54 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.679 5.7-170.9 -79.9 133.1 14.4 -7.7 0.9 75 132 A Y E > -H 78 0A 94 3,-3.6 3,-1.0 -2,-0.3 -2,-0.0 -0.638 41.3 -97.5-112.4 173.6 14.0 -11.4 1.7 76 133 A T T 3 S+ 0 0 141 1,-0.3 3,-0.1 -2,-0.2 -1,-0.0 0.836 123.2 24.6 -59.6 -35.4 13.7 -14.2 -0.8 77 134 A Q T 3 S- 0 0 139 34,-0.1 2,-0.3 33,-0.0 -1,-0.3 -0.125 133.3 -21.4-128.0 36.6 10.0 -14.2 -0.5 78 135 A G E < -H 75 0A 16 -3,-1.0 -3,-3.6 2,-0.0 2,-0.3 -0.970 60.2-133.8 156.2-164.5 9.1 -10.7 0.7 79 136 A K E -HI 74 110A 26 31,-2.1 31,-3.2 -2,-0.3 2,-0.3 -0.978 2.5-144.2-170.0 164.5 10.5 -7.7 2.4 80 137 A W E -HI 73 109A 2 -7,-1.9 -7,-3.9 -2,-0.3 2,-0.3 -0.991 13.8-175.8-136.9 155.2 10.2 -5.0 5.0 81 138 A E E +HI 72 108A 65 27,-3.0 26,-2.2 -2,-0.3 27,-1.4 -0.924 15.5 135.7-140.2 164.8 11.2 -1.4 5.1 82 139 A G E -HI 71 106A 7 -11,-2.3 -11,-2.3 -2,-0.3 2,-0.5 -0.988 47.4 -69.8-177.6-166.5 11.2 1.5 7.7 83 140 A E E -HI 70 105A 42 22,-1.6 22,-2.8 -2,-0.3 -13,-0.2 -0.928 42.0-132.1-114.7 128.0 12.7 4.4 9.6 84 141 A L E +HI 69 104A 3 -15,-3.0 -17,-2.2 -2,-0.5 -15,-0.5 -0.568 40.6 141.9 -76.9 150.1 15.5 3.9 12.0 85 142 A G E -HI 66 103A 0 18,-2.0 18,-2.3 -19,-0.3 2,-0.3 -0.855 40.9-114.0-159.2-170.1 15.3 5.4 15.5 86 143 A T E +HI 65 102A 19 -21,-2.0 -21,-2.5 16,-0.3 2,-0.3 -0.968 32.5 163.0-133.1 149.5 16.2 4.7 19.1 87 144 A D E - 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