==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-AUG-12 4GID . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.GHOSH,J.TANG,R.K.VENKATESWARA,N.YADAV,D.ANDERSON,N.GAVANDE . 1553 8 12 12 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62561.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1019 65.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 72 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 439 28.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 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 . 4 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 . 171 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 145 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 12 2 2 0 4 0 0 0 0 0 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 8 8 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 . 11 13 8 16 8 16 1 3 0 0 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 4 0 8 0 0 0 0 0 0 0 0 4 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 47 A F >> 0 0 109 0, 0.0 3,-1.5 0, 0.0 4,-1.4 0.000 360.0 360.0 360.0 53.3 32.5 -2.3 -15.9 2 48 A V T 34 + 0 0 130 1,-0.3 3,-0.2 2,-0.2 180,-0.0 0.825 360.0 65.6 -50.4 -37.8 29.3 -4.4 -15.6 3 49 A E T 34 S+ 0 0 103 1,-0.2 -1,-0.3 3,-0.0 174,-0.0 0.843 110.3 34.8 -57.5 -36.4 31.3 -7.5 -15.2 4 50 A M T X4 S+ 0 0 12 -3,-1.5 3,-1.5 174,-0.0 172,-0.6 0.628 88.7 113.3 -94.8 -16.0 32.7 -6.4 -11.8 5 51 A V T 3< S+ 0 0 36 -4,-1.4 170,-0.1 1,-0.3 -3,-0.0 -0.305 87.7 11.8 -57.7 137.1 29.6 -4.5 -10.6 6 52 A D T 3 S+ 0 0 82 1,-0.1 -1,-0.3 149,-0.1 169,-0.2 0.772 82.7 137.7 66.8 28.3 28.2 -6.3 -7.5 7 53 A N < + 0 0 15 -3,-1.5 12,-0.5 84,-0.1 2,-0.3 0.358 48.4 83.7 -88.8 13.3 31.1 -8.6 -7.0 8 54 A L E -AB 18 174A 1 166,-2.4 165,-3.6 10,-0.1 166,-0.8 -0.839 51.5-173.3-117.1 152.3 31.2 -8.2 -3.2 9 55 A R E +A 17 0A 72 8,-2.0 8,-2.4 -2,-0.3 2,-0.3 -0.826 34.1 90.2-131.2 167.8 29.3 -9.9 -0.5 10 56 A G E -A 16 0A 2 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.858 49.8-116.2 138.2-171.9 29.3 -9.2 3.2 11 57 A K E >> -A 15 0A 35 4,-0.8 4,-2.1 -2,-0.3 3,-0.9 -0.944 38.7 -75.0-159.7 167.2 27.6 -7.1 5.9 12 58 A S T 34 S+ 0 0 10 -2,-0.3 222,-0.1 1,-0.2 -2,-0.0 -0.433 119.7 17.4 -66.8 145.9 28.1 -4.4 8.5 13 59 A G T 34 S+ 0 0 17 1,-0.1 -1,-0.2 -2,-0.1 221,-0.1 0.253 123.9 65.4 72.1 -16.0 30.2 -5.6 11.5 14 60 A Q T <4 S- 0 0 58 -3,-0.9 -2,-0.2 1,-0.1 -1,-0.1 0.823 100.0-101.5-106.7 -41.2 31.3 -8.6 9.4 15 61 A G E < -A 11 0A 15 -4,-2.1 -4,-0.8 218,-0.1 2,-0.5 -0.243 19.8-107.2 125.4 143.8 33.5 -7.6 6.4 16 62 A Y E +A 10 0A 6 215,-0.3 17,-2.6 17,-0.3 2,-0.3 -0.898 43.4 179.6-103.7 132.6 33.2 -7.1 2.7 17 63 A Y E -AC 9 32A 2 -8,-2.4 -8,-2.0 -2,-0.5 2,-0.3 -0.926 21.6-148.2-138.6 159.0 34.8 -9.7 0.5 18 64 A V E -AC 8 31A 1 13,-2.7 13,-3.5 -2,-0.3 2,-0.3 -0.882 29.2-110.1-123.1 149.9 35.5 -10.8 -3.1 19 65 A E E + C 0 30A 65 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.633 42.6 167.8 -80.4 135.1 35.8 -14.2 -4.6 20 66 A M E - C 0 29A 1 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.941 24.9-140.4-139.2 162.8 39.3 -15.1 -5.7 21 67 A T E -DC 88 28A 19 67,-2.7 67,-2.1 -2,-0.3 2,-0.3 -0.968 16.2-166.7-124.4 145.1 41.0 -18.4 -6.8 22 68 A V E > -DC 87 27A 1 5,-2.4 5,-2.3 -2,-0.4 65,-0.2 -0.983 45.0 -0.2-131.1 145.7 44.5 -19.4 -5.9 23 69 A G T 5S- 0 0 4 63,-2.2 4,-0.1 -2,-0.3 36,-0.1 0.014 90.9 -37.7 75.7 178.4 46.8 -22.1 -7.3 24 70 A S T 5S+ 0 0 30 2,-0.2 36,-2.3 1,-0.1 37,-0.2 -0.992 130.4 27.8-131.5 124.4 46.4 -24.8 -10.0 25 71 A P T 5S- 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.656 121.8 -99.1 -64.3 157.2 43.8 -26.2 -10.4 26 72 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.187 32.2-152.4 -54.4 132.1 42.1 -23.1 -9.0 27 73 A Q E < -C 22 0A 31 -5,-2.3 -5,-2.4 -4,-0.1 2,-0.3 -0.941 16.0-136.6-106.8 124.7 41.1 -23.1 -5.3 28 74 A T E +C 21 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.655 31.1 164.2 -84.8 133.4 38.2 -20.8 -4.6 29 75 A L E -C 20 0A 4 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.6 -0.991 38.1-122.3-147.7 148.3 38.3 -18.6 -1.5 30 76 A N E -C 19 0A 3 -2,-0.3 88,-3.4 -11,-0.2 89,-1.0 -0.836 33.3-161.6 -93.0 120.9 36.4 -15.5 -0.2 31 77 A I E -Ce 18 119A 0 -13,-3.5 -13,-2.7 -2,-0.6 89,-0.3 -0.923 14.6-129.0-114.3 123.5 38.9 -12.7 0.4 32 78 A L E -Ce 17 120A 12 87,-3.2 89,-3.4 -2,-0.5 2,-0.6 -0.438 22.4-129.6 -66.1 135.1 38.2 -9.7 2.6 33 79 A V E + e 0 121A 1 -17,-2.6 2,-0.4 87,-0.2 -17,-0.3 -0.785 33.4 176.8 -91.2 119.6 39.0 -6.4 0.9 34 80 A D E > + e 0 122A 7 87,-2.2 89,-2.5 -2,-0.6 3,-1.0 -0.874 25.3 178.6-131.7 104.1 41.2 -4.3 3.2 35 81 A T T 3 S+ 0 0 0 -2,-0.4 166,-0.4 1,-0.2 194,-0.2 0.462 78.9 75.6 -79.6 1.6 42.7 -0.9 2.3 36 82 A G T 3 S+ 0 0 12 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.279 101.0 30.5 -93.6 10.4 44.2 -0.7 5.8 37 83 A S < - 0 0 10 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.952 61.7-139.5-156.5 173.8 47.1 -3.2 5.1 38 84 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.319 63.7 101.2-128.2 10.1 49.3 -4.5 2.3 39 85 A N - 0 0 5 98,-0.1 83,-1.6 89,-0.1 2,-0.6 -0.811 56.3-146.8-100.9 137.6 49.6 -8.3 2.8 40 86 A F E +F 121 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.902 36.1 162.0 -97.9 120.5 47.7 -10.9 0.8 41 87 A A E -Fg 120 102A 0 79,-2.2 79,-2.9 -2,-0.6 2,-0.3 -1.000 19.5-171.6-143.8 143.3 47.1 -13.8 3.2 42 88 A V E -Fg 119 103A 0 60,-2.3 62,-2.6 -2,-0.3 77,-0.3 -0.984 38.4 -94.9-135.4 147.8 44.7 -16.8 3.3 43 89 A G E + g 0 104A 1 75,-3.2 11,-2.9 -2,-0.3 62,-0.1 -0.318 41.3 177.7 -55.5 138.7 43.8 -19.4 5.9 44 90 A A + 0 0 11 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.280 57.7 36.0-131.9 10.4 46.0 -22.4 5.1 45 91 A A S S- 0 0 34 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.956 100.8 -64.9-154.2 161.8 45.2 -24.9 7.8 46 92 A P + 0 0 106 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.117 52.3 171.6 -55.0 146.9 42.1 -25.9 9.7 47 93 A H > - 0 0 51 3,-0.4 3,-1.9 1,-0.1 59,-0.0 -0.965 42.9-116.0-156.2 142.0 40.4 -23.3 12.0 48 94 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.844 116.3 41.5 -47.8 -40.6 37.1 -23.3 13.8 49 95 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.1 67,-0.3 0.404 97.5 91.6 -92.7 2.7 35.8 -20.4 11.8 50 96 A L < - 0 0 17 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.873 46.0-175.5-105.4 126.9 37.1 -21.5 8.4 51 97 A H S S+ 0 0 155 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.712 79.4 4.8 -86.5 -24.4 34.9 -23.6 6.1 52 98 A R - 0 0 83 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.949 67.1-172.8-151.6 167.5 37.8 -24.0 3.6 53 99 A Y - 0 0 73 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.983 37.4 -76.6-161.9 163.4 41.4 -23.0 3.3 54 100 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 -31,-0.1 -0.483 34.6-159.5 -71.8 125.0 44.3 -22.9 0.9 55 101 A Q > - 0 0 66 -2,-0.3 3,-1.4 1,-0.2 4,-0.2 -0.869 8.0-175.6-109.3 96.1 46.0 -26.3 0.4 56 102 A R G > S+ 0 0 42 -2,-0.8 3,-1.8 1,-0.3 6,-0.3 0.852 79.8 62.9 -60.1 -37.5 49.5 -25.6 -1.0 57 103 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.693 101.5 53.8 -63.8 -18.4 50.3 -29.3 -1.5 58 104 A L G < S+ 0 0 96 -3,-1.4 2,-0.6 -33,-0.0 -1,-0.3 0.368 90.2 87.6 -98.4 6.1 47.5 -29.5 -4.1 59 105 A S X - 0 0 11 -3,-1.8 3,-1.0 -4,-0.2 -36,-0.1 -0.911 57.2-163.8-107.4 118.6 48.7 -26.5 -6.2 60 106 A S T 3 S+ 0 0 105 -36,-2.3 -1,-0.1 -2,-0.6 -4,-0.0 0.684 91.8 51.1 -71.4 -17.0 51.2 -27.4 -9.0 61 107 A T T 3 S+ 0 0 29 -37,-0.2 -1,-0.2 25,-0.1 23,-0.1 0.393 79.3 122.7-100.7 -0.1 52.2 -23.7 -9.3 62 108 A Y < - 0 0 52 -3,-1.0 2,-0.5 -6,-0.3 23,-0.2 -0.375 44.6-161.0 -64.5 138.0 52.8 -23.0 -5.6 63 109 A R E -H 84 0A 150 21,-2.5 21,-1.5 -2,-0.1 2,-0.6 -0.962 10.7-141.1-126.7 115.5 56.4 -21.7 -4.9 64 110 A D E -H 83 0A 82 -2,-0.5 19,-0.2 19,-0.2 18,-0.1 -0.610 12.9-171.4 -78.5 116.3 57.7 -22.0 -1.3 65 111 A L E - 0 0 81 17,-1.8 18,-0.2 -2,-0.6 -1,-0.1 0.527 31.3-136.0 -85.1 -4.1 59.7 -18.9 -0.3 66 112 A R E + 0 0 218 16,-0.5 2,-0.4 1,-0.2 17,-0.1 0.905 62.5 118.6 52.0 48.0 60.8 -20.7 2.9 67 113 A K E -H 82 0A 99 15,-0.5 15,-2.9 2,-0.0 -1,-0.2 -0.994 56.1-134.2-145.6 138.3 60.2 -17.6 5.0 68 114 A G E -H 81 0A 48 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.346 18.4-163.9 -84.3 168.1 57.9 -16.9 7.9 69 115 A V E -H 80 0A 8 11,-1.9 11,-2.8 -2,-0.1 2,-0.4 -0.980 7.0-161.8-155.5 143.3 55.7 -13.8 8.3 70 116 A Y E -H 79 0A 113 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 6.5-174.3-130.5 129.2 53.9 -12.2 11.2 71 117 A V E -H 78 0A 8 7,-2.8 7,-2.2 -2,-0.4 2,-0.5 -0.935 2.4-174.2-132.7 111.4 51.1 -9.6 10.9 72 118 A P E -H 77 0A 43 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.890 10.4-170.1-102.8 128.8 49.5 -7.9 13.9 73 119 A Y - 0 0 51 3,-3.0 3,-0.2 -2,-0.5 -36,-0.0 -0.568 43.6 -98.9-107.4 173.8 46.5 -5.6 13.2 74 120 A T S S+ 0 0 106 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.912 123.6 27.1 -58.3 -37.4 44.7 -3.2 15.5 75 121 A Q S S- 0 0 138 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.985 127.4 -4.5-126.7 123.4 42.3 -6.1 15.9 76 122 A G - 0 0 15 -2,-0.5 -3,-3.0 -3,-0.2 2,-0.3 0.077 59.9-145.9 84.1 161.8 43.6 -9.6 15.4 77 123 A K E -HI 72 108A 87 31,-1.4 31,-2.7 -5,-0.2 2,-0.3 -0.984 10.4-168.9-160.5 156.9 46.9 -11.0 14.3 78 124 A W E -HI 71 107A 2 -7,-2.2 -7,-2.8 -2,-0.3 2,-0.4 -0.986 11.7-146.6-151.8 165.0 48.3 -14.0 12.4 79 125 A E E +HI 70 106A 95 27,-3.5 26,-2.2 -2,-0.3 27,-2.0 -0.973 31.4 143.2-131.3 144.0 51.4 -16.0 11.6 80 126 A G E -HI 69 104A 2 -11,-2.8 -11,-1.9 -2,-0.4 2,-0.4 -0.946 42.5 -87.4-163.9-172.1 52.2 -17.7 8.3 81 127 A E E -HI 68 103A 86 22,-2.4 22,-3.2 -2,-0.3 2,-0.2 -0.934 36.0-129.1-119.2 131.1 54.5 -19.0 5.6 82 128 A L E +HI 67 102A 1 -15,-2.9 -17,-1.8 -2,-0.4 -15,-0.5 -0.543 41.9 134.3 -84.0 141.8 55.4 -17.0 2.4 83 129 A G E -HI 64 101A 2 18,-1.6 18,-2.5 -19,-0.2 2,-0.3 -0.853 41.7-120.3-160.9-174.6 55.1 -18.4 -1.1 84 130 A T E +HI 63 100A 17 -21,-1.5 -21,-2.5 -2,-0.3 2,-0.3 -0.952 31.4 161.3-138.2 157.4 53.7 -17.3 -4.5 85 131 A D E - I 0 99A 0 14,-1.5 14,-2.5 -2,-0.3 2,-0.3 -0.949 46.0 -75.8-165.2 170.4 51.1 -18.9 -6.6 86 132 A L E - I 0 98A 49 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.623 47.9-167.9 -81.2 135.0 48.8 -18.0 -9.5 87 133 A V E +DI 22 97A 1 10,-2.9 10,-2.8 -2,-0.3 2,-0.3 -0.962 9.8 176.5-129.7 140.9 45.8 -15.8 -8.6 88 134 A S E -DI 21 96A 30 -67,-2.1 -67,-2.7 -2,-0.4 8,-0.1 -0.931 23.8-141.2-137.6 160.4 42.6 -14.9 -10.4 89 135 A I > - 0 0 10 6,-0.5 3,-1.8 4,-0.5 6,-0.2 -0.938 10.6-157.6-126.7 101.3 39.5 -12.9 -9.7 90 136 A P T 3 S+ 0 0 50 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.844 94.5 33.7 -46.3 -45.0 36.4 -14.6 -11.3 91 137 A H T 3 S+ 0 0 96 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.240 114.6 64.7-111.0 44.7 34.4 -11.3 -11.2 92 138 A G S < S- 0 0 1 -3,-1.8 85,-0.1 1,-0.3 -87,-0.0 -0.566 104.6 -28.8-138.3-156.3 37.2 -8.9 -11.8 93 139 A P - 0 0 22 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.271 68.1-109.3 -63.3 153.6 39.5 -8.4 -14.8 94 140 A N S S+ 0 0 153 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.505 77.4 110.5 -84.7 76.2 40.2 -11.5 -16.8 95 141 A V - 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