==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-FEB-12 4DV9 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.C.XU,W.Y.CHEN,L.LI,T.T.CHEN . 386 3 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16600.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 260 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 29.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 2 0.5 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 . 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 . 43 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.0 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 . 4 4 3 2 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 -5 A R 0 0 139 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 109.8 -11.2 -18.1 37.8 2 -4 A R - 0 0 206 2,-0.0 4,-0.0 175,-0.0 0, 0.0 -0.999 360.0-111.6-139.6 140.2 -11.1 -19.8 34.4 3 -3 A G > - 0 0 44 -2,-0.3 3,-1.4 1,-0.1 4,-0.2 -0.074 33.3-104.2 -64.8 166.2 -12.8 -23.0 33.1 4 -2 A S T 3 S+ 0 0 131 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.829 120.5 47.5 -57.2 -37.2 -11.0 -26.2 32.2 5 -1 A F T >> S+ 0 0 57 1,-0.2 3,-2.5 169,-0.2 4,-0.6 0.153 73.5 124.7 -93.7 17.1 -11.4 -25.5 28.4 6 0 A V G X4 + 0 0 61 -3,-1.4 3,-1.3 1,-0.3 -1,-0.2 0.814 64.3 62.5 -49.4 -37.7 -10.1 -21.9 28.6 7 1 A E G 34 S+ 0 0 171 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.674 101.9 53.4 -69.9 -10.2 -7.3 -22.4 26.1 8 2 A M G X4 S+ 0 0 19 -3,-2.5 3,-1.1 160,-0.0 161,-0.6 0.585 82.7 109.4 -94.5 -11.3 -10.0 -23.2 23.4 9 3 A V T << S+ 0 0 51 -3,-1.3 159,-0.1 -4,-0.6 -3,-0.0 -0.406 86.2 10.9 -67.3 138.5 -12.0 -20.1 24.0 10 4 A D T 3 S+ 0 0 73 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.806 82.6 135.5 64.9 31.8 -11.8 -17.5 21.1 11 5 A N < + 0 0 14 -3,-1.1 12,-0.5 84,-0.1 2,-0.3 0.410 50.3 80.0 -90.1 2.9 -10.0 -20.0 18.8 12 6 A L E +AB 22 167A 3 155,-2.6 155,-1.0 10,-0.1 2,-0.3 -0.831 52.2 173.4-108.4 148.7 -12.2 -19.0 15.8 13 7 A R E +AB 21 166A 60 8,-1.9 8,-2.7 -2,-0.3 2,-0.3 -0.871 9.3 142.9-137.5 174.8 -11.9 -16.0 13.4 14 8 A G E -A 20 0A 18 151,-1.1 2,-0.4 -2,-0.3 6,-0.2 -0.954 44.9 -99.7 170.4 171.9 -13.6 -14.9 10.2 15 9 A K > - 0 0 80 4,-0.6 3,-2.4 -2,-0.3 4,-0.2 -0.956 58.6 -88.1-112.4 141.2 -15.0 -12.1 8.1 16 10 A S T 3 S+ 0 0 18 -2,-0.4 289,-0.2 1,-0.3 146,-0.0 -0.155 112.7 7.7 -52.7 136.0 -18.8 -11.6 8.1 17 11 A G T 3 S+ 0 0 17 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.574 112.7 89.3 67.6 10.4 -20.6 -13.8 5.6 18 12 A Q S < S- 0 0 36 -3,-2.4 -2,-0.2 1,-0.3 98,-0.1 0.252 93.7-106.1-122.1 13.9 -17.3 -15.6 4.8 19 13 A G - 0 0 7 -4,-0.2 -4,-0.6 363,-0.1 2,-0.4 -0.104 31.7 -85.1 88.2 171.7 -17.4 -18.4 7.3 20 14 A Y E -A 14 0A 9 17,-0.4 17,-3.0 204,-0.3 2,-0.3 -0.946 42.0-166.5-120.5 140.0 -15.5 -19.1 10.5 21 15 A Y E -AC 13 36A 25 -8,-2.7 -8,-1.9 -2,-0.4 2,-0.3 -0.925 11.5-157.4-134.0 155.3 -12.1 -20.8 10.6 22 16 A V E -AC 12 35A 2 13,-2.4 13,-2.7 -2,-0.3 2,-0.3 -0.909 31.7-105.7-125.4 147.5 -9.7 -22.4 13.1 23 17 A E E - C 0 34A 79 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.609 37.9-175.5 -75.1 134.7 -5.9 -22.8 12.8 24 18 A M E - C 0 33A 0 9,-2.7 9,-2.9 -2,-0.3 2,-0.5 -0.991 16.3-144.3-130.0 143.9 -4.8 -26.4 12.1 25 19 A T E -DC 92 32A 29 67,-3.3 67,-2.3 -2,-0.4 2,-0.3 -0.922 22.5-177.2-111.4 123.0 -1.2 -27.7 11.9 26 20 A V E > -DC 91 31A 1 5,-2.9 5,-1.8 -2,-0.5 65,-0.2 -0.894 37.0 -0.7-123.0 147.5 -0.4 -30.4 9.3 27 21 A G T 5S- 0 0 11 63,-2.3 4,-0.2 -2,-0.3 36,-0.1 -0.038 86.0 -47.7 78.7-176.7 2.6 -32.4 8.4 28 22 A S T 5S+ 0 0 46 2,-0.2 36,-2.8 1,-0.0 37,-0.4 -0.967 124.8 31.2-149.5 122.2 6.2 -32.5 9.7 29 23 A P T 5S- 0 0 87 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.652 122.3 -88.3 -62.6 169.5 7.8 -30.2 10.1 30 24 A P T 5 - 0 0 97 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.194 40.2-174.1 -58.9 131.6 4.6 -28.1 11.0 31 25 A Q E < -C 26 0A 29 -5,-1.8 -5,-2.9 -4,-0.2 2,-0.4 -0.956 14.8-156.1-120.7 112.2 2.6 -26.3 8.3 32 26 A T E +C 25 0A 46 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.698 16.3 175.4 -93.3 134.4 -0.1 -24.2 9.9 33 27 A L E -C 24 0A 4 -9,-2.9 -9,-2.7 -2,-0.4 2,-0.5 -0.971 34.0-115.5-134.6 150.4 -3.2 -23.3 7.8 34 28 A N E -C 23 0A 9 -2,-0.3 88,-3.2 -11,-0.2 89,-0.7 -0.789 37.1-164.9 -84.8 125.7 -6.5 -21.5 8.4 35 29 A I E -Ce 22 123A 0 -13,-2.7 -13,-2.4 -2,-0.5 89,-0.3 -0.949 17.6-127.5-123.4 124.9 -9.4 -24.0 8.0 36 30 A L E -Ce 21 124A 0 87,-2.9 89,-3.3 -2,-0.5 2,-0.6 -0.428 24.2-130.9 -68.0 134.7 -13.1 -23.2 7.6 37 31 A V E + e 0 125A 3 -17,-3.0 2,-0.4 87,-0.2 -17,-0.4 -0.803 31.3 176.5 -92.6 120.0 -15.3 -25.1 10.1 38 32 A D E > + e 0 126A 0 87,-2.4 89,-2.4 -2,-0.6 3,-1.1 -0.870 24.0 178.4-133.3 100.1 -18.3 -26.8 8.2 39 33 A T T 3 S+ 0 0 0 -2,-0.4 155,-0.5 1,-0.2 183,-0.2 0.482 80.2 74.2 -75.8 0.5 -20.8 -29.0 10.0 40 34 A G T 3 S+ 0 0 0 153,-0.1 345,-1.9 88,-0.1 2,-0.3 0.296 100.5 32.8 -97.9 9.2 -22.5 -29.4 6.7 41 35 A S < - 0 0 1 -3,-1.1 87,-3.1 84,-0.2 92,-0.1 -0.928 62.7-138.7-151.4-179.8 -20.0 -31.8 5.1 42 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.279 63.8 99.7-132.6 12.3 -17.5 -34.6 6.0 43 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.6 -0.878 55.0-148.6-104.1 133.0 -14.2 -34.0 4.0 44 38 A F E +F 125 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.888 35.1 162.8 -92.4 120.7 -11.1 -32.4 5.4 45 39 A A E -Fg 124 106A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.4 -0.995 19.3-169.8-143.5 146.9 -9.4 -30.6 2.5 46 40 A V E -Fg 123 107A 0 60,-2.4 62,-2.8 -2,-0.3 77,-0.3 -0.998 36.0 -97.9-140.1 141.7 -6.7 -27.9 2.1 47 41 A G E + g 0 108A 0 75,-3.5 11,-3.0 -2,-0.4 62,-0.2 -0.307 40.3 174.5 -50.3 132.1 -5.4 -25.8 -0.7 48 42 A A + 0 0 11 60,-2.4 12,-0.2 9,-0.3 -1,-0.1 0.156 57.3 43.9-135.8 15.2 -2.2 -27.6 -2.0 49 43 A A S S- 0 0 30 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.965 97.6 -75.4-151.6 160.5 -1.2 -25.5 -5.0 50 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.214 49.5 172.0 -60.2 147.2 -1.0 -21.8 -5.7 51 45 A H > - 0 0 55 3,-0.4 3,-2.1 -4,-0.1 59,-0.0 -0.966 43.5-115.2-152.9 144.9 -4.2 -19.9 -6.4 52 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.750 117.3 46.0 -56.2 -27.1 -4.9 -16.2 -6.7 53 47 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.366 97.4 89.3 -98.9 5.9 -7.0 -16.1 -3.5 54 48 A L < - 0 0 20 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.897 45.6-177.2-106.7 128.5 -4.5 -18.2 -1.4 55 49 A H S S+ 0 0 150 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.740 79.8 10.1 -86.9 -28.8 -1.6 -16.6 0.6 56 50 A R - 0 0 96 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.966 66.3-175.2-146.1 162.3 -0.4 -20.1 1.7 57 51 A Y - 0 0 75 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.981 37.7 -81.7-156.2 162.9 -1.0 -23.7 0.9 58 52 A Y - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 -31,-0.0 -0.531 33.7-159.2 -70.1 124.1 -0.0 -27.3 1.9 59 53 A Q > - 0 0 72 -2,-0.3 3,-1.4 1,-0.2 4,-0.4 -0.848 7.5-174.3-108.1 94.0 3.3 -28.4 0.4 60 54 A R G > S+ 0 0 63 -2,-0.8 3,-1.3 1,-0.3 6,-0.3 0.794 78.6 62.1 -60.1 -32.6 3.2 -32.2 0.5 61 55 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.729 101.3 54.8 -69.3 -18.9 6.8 -32.7 -0.6 62 56 A L G < S+ 0 0 94 -3,-1.4 2,-0.7 1,-0.0 -1,-0.3 0.524 90.5 86.7 -88.7 -7.8 8.0 -30.8 2.5 63 57 A S X - 0 0 8 -3,-1.3 3,-1.2 -4,-0.4 -36,-0.1 -0.843 56.7-168.3 -99.8 114.2 6.2 -33.1 4.9 64 58 A S T 3 S+ 0 0 99 -36,-2.8 -1,-0.1 -2,-0.7 -4,-0.0 0.721 89.0 52.6 -71.4 -21.8 8.1 -36.2 5.8 65 59 A T T 3 S+ 0 0 33 -37,-0.4 -1,-0.3 -36,-0.1 2,-0.2 0.383 80.6 120.1 -96.4 4.1 5.1 -37.8 7.4 66 60 A Y < - 0 0 43 -3,-1.2 2,-0.5 -6,-0.3 23,-0.2 -0.488 44.8-163.5 -70.9 134.7 2.8 -37.4 4.3 67 61 A R E -H 88 0A 151 21,-2.8 21,-2.1 -2,-0.2 2,-0.3 -0.968 13.6-135.3-125.0 119.9 1.4 -40.6 2.8 68 62 A D E -H 87 0A 97 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.507 10.4-166.3 -72.4 129.0 -0.1 -40.8 -0.7 69 63 A L E - 0 0 72 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.475 31.3-134.3 -91.2 -4.2 -3.4 -42.7 -1.0 70 64 A R E + 0 0 214 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.925 65.9 112.8 53.8 51.1 -3.1 -42.8 -4.8 71 65 A K E - 0 0 87 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.961 59.7-133.9-155.9 131.2 -6.7 -41.8 -5.3 72 66 A G E -H 85 0A 53 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.423 21.1-163.3 -81.3 162.4 -8.4 -38.7 -6.7 73 67 A V E -H 84 0A 10 11,-2.1 11,-2.5 34,-0.1 2,-0.4 -0.994 8.7-168.5-150.5 144.2 -11.4 -37.0 -5.0 74 68 A Y E -H 83 0A 125 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.997 2.8-173.4-135.3 133.6 -14.0 -34.4 -6.0 75 69 A V E -H 82 0A 0 7,-2.4 7,-1.8 -2,-0.4 2,-0.4 -0.968 4.1-166.0-134.4 117.8 -16.4 -32.5 -3.8 76 70 A P E -H 81 0A 13 0, 0.0 310,-1.9 0, 0.0 5,-0.3 -0.832 9.6-165.4 -99.5 140.3 -19.2 -30.4 -5.1 77 71 A Y B -N 385 0B 10 3,-3.5 3,-0.3 -2,-0.4 308,-0.2 -0.647 43.3 -89.9-113.2 175.9 -21.0 -27.9 -2.7 78 72 A T S S+ 0 0 52 306,-2.7 2,-0.4 305,-0.6 306,-0.2 0.937 125.7 8.6 -48.8 -50.5 -24.3 -26.0 -3.0 79 73 A Q S S+ 0 0 104 304,-1.5 304,-0.4 305,-0.2 -1,-0.3 -0.991 127.9 22.7-127.0 128.3 -22.1 -23.3 -4.5 80 74 A G - 0 0 17 -2,-0.4 -3,-3.5 -3,-0.3 2,-0.3 -0.120 55.6-156.4 107.5 157.8 -18.5 -24.2 -5.3 81 75 A A E -HI 76 112A 12 31,-1.6 31,-2.7 -5,-0.3 2,-0.3 -0.967 3.9-167.8-163.9 156.2 -16.4 -27.4 -6.0 82 76 A W E -HI 75 111A 2 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.3 -0.975 7.9-152.9-145.5 158.5 -12.9 -28.6 -5.9 83 77 A A E +HI 74 110A 35 27,-2.5 26,-1.9 -2,-0.3 27,-1.7 -0.968 31.2 133.7-129.6 150.2 -10.9 -31.6 -7.0 84 78 A G E -HI 73 108A 8 -11,-2.5 -11,-2.1 -2,-0.3 2,-0.4 -0.834 46.3 -75.8-168.4-159.1 -7.7 -33.0 -5.5 85 79 A E E -HI 72 107A 42 22,-1.7 22,-3.1 -13,-0.2 -13,-0.2 -0.983 35.6-124.7-134.4 135.6 -5.8 -36.0 -4.2 86 80 A L E + I 0 106A 1 -15,-2.9 -17,-2.2 -2,-0.4 -16,-0.5 -0.510 42.0 137.7 -83.7 143.1 -6.2 -38.1 -1.1 87 81 A G E -HI 68 105A 0 18,-1.5 18,-3.2 -19,-0.3 2,-0.3 -0.928 40.2-118.3-158.5-178.4 -3.4 -38.7 1.4 88 82 A T E +HI 67 104A 18 -21,-2.1 -21,-2.8 -2,-0.3 2,-0.3 -0.951 32.6 157.2-128.3 156.8 -2.9 -38.9 5.1 89 83 A D E - I 0 103A 0 14,-1.6 14,-2.5 -2,-0.3 2,-0.3 -0.962 47.0 -76.8-163.8 169.1 -0.7 -36.8 7.4 90 84 A L E - 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