==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-SEP-12 4HA5 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,M.MANDAL . 776 3 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33263.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 522 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 218 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 7 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 87 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 81 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.2 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 9 0 1 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 5 5 6 8 2 0 0 1 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 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 58 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 117.0 36.6 -15.0 29.4 2 59 A S + 0 0 97 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.364 360.0 60.3-101.5 5.5 33.8 -17.1 28.1 3 60 A F >> + 0 0 57 1,-0.1 3,-1.7 2,-0.1 4,-1.3 -0.339 53.3 151.6-129.9 56.2 32.7 -14.9 25.2 4 61 A V T 34 + 0 0 116 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.763 69.3 64.1 -55.7 -31.3 35.8 -14.6 23.0 5 62 A E T 34 S+ 0 0 97 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.769 112.4 35.8 -67.2 -23.9 33.7 -14.0 19.8 6 63 A M T X4 S+ 0 0 13 -3,-1.7 3,-1.2 171,-0.0 172,-0.7 0.622 89.5 108.8-104.1 -15.8 32.4 -10.7 21.3 7 64 A V T 3< S+ 0 0 34 -4,-1.3 170,-0.1 1,-0.3 87,-0.0 -0.380 90.1 10.7 -62.9 138.8 35.5 -9.6 23.2 8 65 A D T 3 S+ 0 0 88 149,-0.1 -1,-0.3 1,-0.1 169,-0.2 0.788 85.0 133.3 63.2 33.1 37.2 -6.5 21.5 9 66 A N < + 0 0 17 -3,-1.2 12,-0.5 165,-0.1 2,-0.3 0.409 48.1 84.2 -94.2 4.6 34.2 -6.0 19.1 10 67 A L E -AB 20 176A 0 166,-2.4 165,-2.6 10,-0.1 166,-0.9 -0.757 51.4-175.3-108.0 154.1 34.0 -2.2 19.7 11 68 A R E +A 19 0A 75 8,-1.8 8,-2.9 -2,-0.3 2,-0.3 -0.946 38.6 59.9-138.3 159.4 35.9 0.7 18.1 12 69 A G E -A 18 0A 6 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.842 63.3-101.0 125.7-162.8 35.9 4.5 18.7 13 70 A K E >> -A 17 0A 67 4,-1.5 4,-2.3 -2,-0.3 3,-1.4 -0.967 36.9 -92.5-161.4 158.1 36.7 6.9 21.6 14 71 A S T 34 S+ 0 0 13 -2,-0.3 325,-0.2 1,-0.3 4,-0.1 0.832 121.0 51.7 -44.4 -46.4 34.8 8.9 24.2 15 72 A G T 34 S+ 0 0 39 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.790 123.1 28.9 -65.9 -28.6 34.6 12.1 22.1 16 73 A Q T <4 S- 0 0 59 -3,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.502 112.7-118.2-107.6 -8.6 33.1 10.2 19.1 17 74 A G E < -A 13 0A 11 -4,-2.3 -4,-1.5 17,-0.1 2,-0.4 -0.149 28.8 -83.9 90.4 168.1 31.3 7.5 20.9 18 75 A Y E -A 12 0A 3 17,-0.4 17,-2.9 215,-0.4 2,-0.3 -0.932 44.2-166.6-115.0 137.7 31.9 3.7 20.6 19 76 A Y E -AC 11 34A 8 -8,-2.9 -8,-1.8 -2,-0.4 2,-0.3 -0.880 12.8-154.6-128.8 158.4 30.4 1.5 17.9 20 77 A V E -AC 10 33A 1 13,-2.6 13,-3.2 -2,-0.3 2,-0.3 -0.898 30.9-107.9-123.9 151.8 29.8 -2.1 17.0 21 78 A E E + C 0 32A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.632 43.2 169.9 -83.2 139.2 29.4 -3.7 13.6 22 79 A M E - C 0 31A 1 9,-2.7 9,-2.7 -2,-0.3 2,-0.4 -0.916 23.3-139.6-140.1 165.0 25.9 -4.8 12.6 23 80 A T E -DC 90 30A 16 67,-2.3 67,-2.0 -2,-0.3 2,-0.3 -0.972 14.4-170.4-128.7 146.2 24.2 -6.0 9.5 24 81 A V E > +DC 89 29A 1 5,-1.9 5,-2.2 -2,-0.4 65,-0.2 -0.987 45.9 8.9-134.9 144.2 20.7 -5.2 8.3 25 82 A G T 5S- 0 0 5 63,-1.7 4,-0.1 -2,-0.3 36,-0.1 -0.033 88.3 -47.7 83.3 175.1 18.6 -6.7 5.5 26 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.6 1,-0.1 37,-0.3 -0.983 130.4 30.2-134.6 116.7 18.9 -9.6 3.1 27 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.628 121.6-101.3 -66.0 161.0 21.5 -9.9 1.7 28 85 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.272 30.4-155.5 -60.8 132.8 23.2 -8.4 4.8 29 86 A Q E < -C 24 0A 33 -5,-2.2 -5,-1.9 -4,-0.1 2,-0.3 -0.948 17.9-135.9-109.0 118.1 24.3 -4.7 4.6 30 87 A T E +C 23 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.564 30.8 166.9 -79.8 134.2 27.1 -3.9 7.0 31 88 A L E -C 22 0A 3 -9,-2.7 -9,-2.7 -2,-0.3 2,-0.5 -0.985 35.7-122.2-143.3 151.5 26.9 -0.7 9.1 32 89 A N E -C 21 0A 4 -2,-0.3 88,-3.5 -11,-0.2 89,-1.0 -0.862 33.8-161.8 -97.2 127.5 28.8 0.6 12.1 33 90 A I E -Ce 20 121A 0 -13,-3.2 -13,-2.6 -2,-0.5 89,-0.3 -0.939 17.4-124.7-122.4 124.6 26.4 1.4 14.9 34 91 A L E -Ce 19 122A 19 87,-3.0 89,-3.5 -2,-0.5 2,-0.8 -0.399 24.2-131.6 -63.9 129.8 26.9 3.6 18.0 35 92 A V E + e 0 123A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.772 34.2 177.4 -87.1 112.0 26.3 1.7 21.3 36 93 A D E > + e 0 124A 19 87,-2.3 89,-2.8 -2,-0.8 3,-1.0 -0.895 27.5 175.9-126.5 102.9 24.0 3.9 23.3 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.4 1,-0.2 194,-0.2 0.464 80.7 71.6 -81.1 2.6 22.5 3.0 26.7 38 95 A G T 3 S+ 0 0 13 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.296 101.3 33.8 -99.5 7.9 21.0 6.5 26.8 39 96 A S < - 0 0 22 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.935 63.0-141.0-151.2 173.9 18.3 6.0 24.1 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.265 62.7 96.0-131.1 15.5 16.0 3.2 22.9 41 98 A N - 0 0 11 98,-0.1 83,-1.6 89,-0.1 2,-0.8 -0.859 58.7-143.3-108.5 143.7 15.7 3.4 19.1 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.923 38.2 167.9-100.2 109.9 17.7 1.5 16.5 43 100 A A E -Fg 122 104A 0 79,-2.1 79,-2.8 -2,-0.8 2,-0.3 -0.995 13.1-177.0-132.1 134.4 18.1 4.1 13.8 44 101 A V E -Fg 121 105A 0 60,-2.1 62,-3.2 -2,-0.4 77,-0.3 -0.949 37.4 -98.5-131.9 148.8 20.4 4.0 10.7 45 102 A G E + g 0 106A 1 75,-2.9 11,-2.8 -2,-0.3 62,-0.2 -0.449 40.0 175.2 -60.8 134.1 21.2 6.5 7.9 46 103 A A + 0 0 10 60,-2.8 12,-0.2 9,-0.2 -1,-0.1 0.116 56.8 50.0-131.2 19.8 19.0 5.3 5.0 47 104 A A S S- 0 0 28 59,-0.3 7,-0.1 7,-0.1 9,-0.1 -0.983 97.4 -75.6-153.9 153.1 19.8 8.1 2.4 48 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.169 51.4 173.7 -53.0 142.1 23.0 9.7 1.0 49 106 A H > - 0 0 51 3,-0.4 3,-2.3 1,-0.1 5,-0.1 -0.973 41.3-120.4-153.7 138.5 24.7 12.1 3.3 50 107 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.790 114.3 45.0 -47.2 -36.1 28.0 14.0 3.0 51 108 A F T 3 S+ 0 0 85 64,-0.1 2,-0.4 62,-0.1 65,-0.2 0.317 102.2 76.4 -96.7 8.4 29.4 12.4 6.2 52 109 A L < - 0 0 20 -3,-2.3 -3,-0.4 1,-0.1 3,-0.1 -0.955 50.5-172.4-118.4 135.7 28.3 8.9 5.4 53 110 A H S S+ 0 0 141 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.307 79.8 17.9-106.7 8.2 30.1 6.6 3.0 54 111 A R + 0 0 76 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.955 66.1 174.8-167.9 155.3 27.4 4.0 3.2 55 112 A Y - 0 0 62 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.977 42.3 -71.6-160.8 167.3 23.8 3.6 4.4 56 113 A Y - 0 0 2 -11,-2.8 2,-0.7 -2,-0.3 -31,-0.1 -0.528 37.6-162.7 -70.6 122.4 20.8 1.3 4.6 57 114 A Q > - 0 0 62 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.848 5.6-173.7-111.4 92.6 19.2 0.7 1.2 58 115 A R G > S+ 0 0 42 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.793 80.1 63.2 -55.5 -34.3 15.8 -0.7 1.9 59 116 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.646 100.7 54.0 -69.1 -14.3 15.0 -1.4 -1.8 60 117 A L G < S+ 0 0 94 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.411 91.5 86.6 -98.7 0.7 17.9 -3.9 -1.8 61 118 A S X - 0 0 10 -3,-1.4 3,-1.0 -4,-0.2 -36,-0.1 -0.900 57.1-164.8-106.2 120.0 16.6 -6.0 1.1 62 119 A S T 3 S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.6 -4,-0.0 0.709 91.9 52.4 -72.7 -19.3 14.2 -8.7 0.3 63 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.355 79.6 123.7 -98.4 4.6 13.2 -9.0 4.0 64 121 A Y < - 0 0 53 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.438 42.1-165.3 -67.5 136.5 12.5 -5.3 4.5 65 122 A R E -H 86 0A 148 21,-2.5 21,-2.3 -2,-0.1 2,-0.4 -0.990 13.3-138.0-128.6 123.9 9.0 -4.5 5.8 66 123 A D E -H 85 0A 82 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.653 10.1-167.4 -81.1 127.2 7.5 -1.0 5.6 67 124 A L E - 0 0 77 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.502 32.9-133.9 -90.9 -3.2 5.6 0.1 8.8 68 125 A R E + 0 0 227 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.913 66.3 110.6 51.5 51.1 4.2 3.1 6.9 69 126 A K E - 0 0 96 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.972 56.3-141.4-154.0 136.9 4.9 5.5 9.7 70 127 A G E -H 83 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.509 11.0-155.9 -95.1 166.6 7.3 8.4 10.1 71 128 A V E -H 82 0A 8 11,-2.2 11,-2.6 -2,-0.2 2,-0.5 -0.994 2.9-159.3-144.0 136.6 9.2 9.4 13.2 72 129 A Y E -H 81 0A 121 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.980 10.6-176.6-119.1 122.8 10.7 12.7 14.2 73 130 A V E -H 80 0A 7 7,-2.7 7,-2.0 -2,-0.5 2,-0.4 -0.879 0.1-176.4-127.3 101.0 13.4 12.8 16.8 74 131 A P E -H 79 0A 64 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.769 6.2-169.5 -95.5 139.2 14.8 16.1 18.0 75 132 A Y - 0 0 89 3,-2.9 3,-0.4 -2,-0.4 -2,-0.0 -0.657 44.2 -90.8-116.7 176.4 17.8 16.3 20.4 76 133 A T S S+ 0 0 151 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.932 123.3 12.4 -52.1 -47.6 19.3 19.1 22.4 77 134 A Q S S+ 0 0 160 34,-0.1 -1,-0.3 -3,-0.0 2,-0.1 -0.959 129.8 10.6-134.3 113.3 21.6 19.6 19.4 78 135 A G - 0 0 12 -2,-0.4 -3,-2.9 -3,-0.4 2,-0.3 -0.267 59.4-164.0 106.1 165.0 20.7 17.9 16.2 79 136 A K E -HI 74 110A 83 31,-1.8 31,-3.2 -5,-0.3 2,-0.3 -0.944 2.7-155.7-177.0 159.9 17.7 15.9 15.0 80 137 A W E -HI 73 109A 4 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.4 -0.972 8.7-144.5-148.0 161.3 16.6 13.5 12.4 81 138 A E E +HI 72 108A 103 27,-3.5 26,-1.9 -2,-0.3 27,-1.9 -0.961 30.0 166.0-125.5 141.3 13.5 12.4 10.6 82 139 A G E -HI 71 106A 3 -11,-2.6 -11,-2.2 -2,-0.4 2,-0.5 -0.917 35.0-113.6-150.3 177.7 13.0 8.8 9.5 83 140 A E E -HI 70 105A 80 22,-2.2 22,-2.8 -2,-0.3 -13,-0.2 -0.976 33.5-128.9-120.8 127.7 10.6 6.1 8.3 84 141 A L E + I 0 104A 2 -15,-3.0 -17,-2.1 -2,-0.5 -15,-0.5 -0.490 43.5 131.5 -79.9 143.6 9.8 3.1 10.4 85 142 A G E -HI 66 103A 2 18,-1.4 18,-3.1 -19,-0.2 2,-0.3 -0.933 42.2-114.0-168.1-177.7 10.1 -0.5 9.3 86 143 A T E +HI 65 102A 17 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.928 31.0 158.0-132.7 158.8 11.5 -3.9 10.2 87 144 A D E - 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