==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 20-JAN-05 1YM4 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.HANESSIAN,H.YUN,Y.HOU,G.YANG,M.BAYRAKDARIAN,E.THERRIEN, . 1147 12 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46527.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 772 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 52 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 330 28.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 3 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 . 137 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 119 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 82 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 7 2 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 6 5 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 . 6 15 9 6 9 14 2 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 3 2 1 5 0 0 0 0 0 0 0 0 2 0 0 1 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 -3 A G 0 0 62 0, 0.0 175,-1.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -88.5 17.0 -22.2 7.5 2 -2 A S - 0 0 18 514,-0.3 2,-0.3 173,-0.2 516,-0.3 -0.992 360.0-178.5-127.7 123.0 16.9 -21.5 11.3 3 -1 A F >> + 0 0 51 -2,-0.4 4,-1.7 1,-0.1 3,-1.4 -0.593 11.0 169.3-119.5 65.2 20.0 -20.0 13.2 4 0 A V T 34 S+ 0 0 5 -2,-0.3 476,-0.2 1,-0.3 -1,-0.1 0.652 74.2 57.0 -53.6 -21.3 18.6 -20.0 16.7 5 1 A E T 34 S+ 0 0 30 1,-0.1 -1,-0.3 -3,-0.1 -2,-0.0 0.829 111.4 39.4 -82.0 -31.1 22.1 -19.2 18.1 6 2 A M T X4 S+ 0 0 15 -3,-1.4 3,-1.7 2,-0.1 163,-0.6 0.691 86.4 106.2 -92.6 -21.1 22.6 -16.0 16.1 7 3 A V T 3< S+ 0 0 13 -4,-1.7 161,-0.1 1,-0.3 473,-0.1 -0.388 90.2 13.5 -61.2 135.1 19.1 -14.5 16.2 8 4 A D T 3 S+ 0 0 73 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.626 83.5 130.6 73.5 20.3 19.0 -11.5 18.6 9 5 A N < + 0 0 9 -3,-1.7 12,-0.5 84,-0.1 2,-0.3 0.459 50.1 85.4 -83.3 3.1 22.7 -11.2 18.9 10 6 A L E +AB 20 167A 3 157,-2.8 157,-1.3 10,-0.1 2,-0.3 -0.783 46.1 164.5-109.0 154.4 22.7 -7.4 18.2 11 7 A R E +AB 19 166A 98 8,-1.9 8,-3.0 -2,-0.3 2,-0.3 -0.859 6.1 145.6-146.7 177.0 22.3 -4.4 20.5 12 8 A G E -AB 18 165A 2 153,-1.0 153,-2.8 -2,-0.3 2,-0.2 -0.892 41.1 -94.8 162.3 168.0 22.8 -0.7 20.3 13 9 A K E > - B 0 164A 74 4,-0.7 3,-1.6 -2,-0.3 2,-0.4 -0.660 54.4 -85.9-101.9 163.0 21.7 2.8 21.4 14 10 A S T 3 S+ 0 0 37 149,-1.0 -1,-0.1 1,-0.3 213,-0.0 -0.558 115.7 3.3 -70.5 124.3 19.5 5.1 19.2 15 11 A G T 3 S+ 0 0 8 -2,-0.4 -1,-0.3 212,-0.1 212,-0.1 0.598 115.3 88.9 76.8 9.0 21.8 7.0 16.8 16 12 A Q S < S- 0 0 45 -3,-1.6 -2,-0.1 1,-0.2 98,-0.1 0.205 90.8-109.6-123.5 16.9 24.9 5.2 18.1 17 13 A G - 0 0 5 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.084 30.8 -79.7 81.3 166.6 25.1 2.1 15.8 18 14 A Y E -A 12 0A 10 17,-0.3 17,-3.5 206,-0.3 2,-0.3 -0.889 44.6-173.6-110.9 139.7 24.5 -1.6 16.3 19 15 A Y E -AC 11 34A 11 -8,-3.0 -8,-1.9 -2,-0.4 2,-0.3 -0.880 13.3-153.4-132.3 163.8 27.1 -4.0 17.8 20 16 A V E -AC 10 33A 2 13,-2.4 13,-3.2 -2,-0.3 2,-0.3 -0.902 30.6-102.7-131.0 158.4 27.7 -7.6 18.4 21 17 A E E + C 0 32A 51 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.665 44.9 167.5 -85.7 137.3 29.7 -9.4 21.0 22 18 A M E - C 0 31A 0 9,-2.3 9,-2.5 -2,-0.3 2,-0.3 -0.936 24.1-137.7-141.3 164.4 33.1 -10.8 20.0 23 19 A T E -DC 90 30A 19 67,-2.4 67,-2.2 -2,-0.3 2,-0.3 -0.916 15.6-172.7-123.9 152.8 36.3 -12.2 21.6 24 20 A V E > +DC 89 29A 1 5,-1.6 5,-1.5 -2,-0.3 65,-0.2 -0.990 43.4 12.1-145.9 137.9 39.9 -11.6 20.8 25 21 A G T 5S- 0 0 6 63,-2.0 4,-0.1 -2,-0.3 36,-0.1 -0.090 88.0 -50.2 91.8 170.0 43.1 -13.2 22.0 26 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.3 -2,-0.0 37,-0.3 -0.982 132.5 30.7-128.9 114.0 44.1 -16.2 24.1 27 23 A P T 5S- 0 0 99 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.672 121.8 -99.7 -67.3 167.8 42.6 -16.3 26.5 28 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.300 31.1-156.0 -59.9 131.6 39.5 -14.6 25.0 29 25 A Q E < -C 24 0A 28 -5,-1.5 -5,-1.6 -4,-0.1 2,-0.3 -0.968 17.2-134.4-112.6 120.7 39.0 -11.0 25.7 30 26 A T E +C 23 0A 55 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.613 33.8 160.8 -81.2 133.2 35.4 -9.9 25.4 31 27 A L E -C 22 0A 2 -9,-2.5 -9,-2.3 -2,-0.3 2,-0.4 -0.993 38.0-122.3-150.9 141.8 34.5 -6.7 23.4 32 28 A N E -C 21 0A 3 -2,-0.3 88,-2.9 -11,-0.2 89,-1.0 -0.749 30.1-162.8 -88.3 128.8 31.5 -5.2 21.7 33 29 A I E -Ce 20 121A 0 -13,-3.2 -13,-2.4 -2,-0.4 89,-0.3 -0.950 14.6-130.6-120.9 122.2 32.0 -4.5 18.0 34 30 A L E -Ce 19 122A 10 87,-2.9 89,-2.6 -2,-0.5 2,-0.7 -0.397 22.7-123.9 -69.2 144.0 29.8 -2.2 15.9 35 31 A V E + e 0 123A 2 -17,-3.5 2,-0.6 87,-0.2 -17,-0.3 -0.817 34.0 176.1 -93.0 111.6 28.6 -3.7 12.6 36 32 A D E > + e 0 124A 7 87,-1.8 89,-1.9 -2,-0.7 3,-1.2 -0.866 21.0 176.1-122.0 100.1 29.7 -1.4 9.7 37 33 A T T 3 S+ 0 0 0 -2,-0.6 157,-0.4 1,-0.2 185,-0.2 0.471 80.1 74.4 -76.9 1.5 28.9 -2.5 6.2 38 34 A G T 3 S+ 0 0 1 155,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.448 100.4 33.8 -92.3 -3.2 30.3 0.9 5.2 39 35 A S < - 0 0 1 -3,-1.2 87,-3.6 84,-0.2 92,-0.1 -0.844 60.9-143.3-141.9 179.3 33.9 -0.0 5.8 40 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.2 100,-0.2 0.210 63.7 99.8-136.4 16.1 36.4 -3.0 5.6 41 37 A N - 0 0 3 98,-0.1 83,-1.7 89,-0.1 2,-0.6 -0.849 58.0-145.0-107.9 142.9 38.7 -2.7 8.5 42 38 A F E +F 123 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.941 35.2 163.8-104.3 117.9 38.5 -4.6 11.8 43 39 A A E -Fg 122 104A 0 79,-2.4 79,-3.2 -2,-0.6 2,-0.3 -0.995 16.4-176.8-139.3 142.8 39.6 -2.3 14.6 44 40 A V E -Fg 121 105A 0 60,-2.4 62,-2.2 -2,-0.3 77,-0.3 -0.992 39.4 -94.2-140.0 145.3 39.3 -2.4 18.4 45 41 A G E + g 0 106A 0 75,-3.3 11,-3.2 -2,-0.3 62,-0.2 -0.373 41.3 172.8 -56.2 139.1 40.3 0.0 21.1 46 42 A A + 0 0 9 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 -0.095 57.9 46.5-141.1 29.5 43.8 -1.1 22.5 47 43 A A S S- 0 0 26 59,-0.1 -1,-0.1 7,-0.1 9,-0.1 -0.927 97.5 -72.0-168.9 149.7 44.6 1.8 24.8 48 44 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.030 52.3 168.7 -47.3 142.5 42.9 3.7 27.6 49 45 A H > - 0 0 55 3,-0.3 3,-2.5 1,-0.1 5,-0.1 -0.921 43.5-119.9-163.2 137.4 40.2 6.2 26.6 50 46 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.793 115.3 44.7 -44.5 -41.9 37.5 8.2 28.5 51 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.4 -3,-0.1 65,-0.4 0.448 98.7 90.3 -90.2 3.5 34.7 6.6 26.5 52 48 A L < - 0 0 19 -3,-2.5 -3,-0.3 1,-0.1 3,-0.1 -0.832 46.5-176.3-104.5 136.4 36.1 3.1 26.9 53 49 A H S S- 0 0 147 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.548 79.4 -1.7-100.6 -13.8 35.3 0.7 29.7 54 50 A R - 0 0 89 -7,-0.1 -1,-0.3 -5,-0.1 2,-0.3 -0.961 68.3-169.5-165.9 163.6 37.6 -2.0 28.5 55 51 A Y - 0 0 72 -2,-0.3 2,-0.5 -3,-0.1 -9,-0.2 -0.975 37.6 -72.1-158.2 170.4 40.0 -2.6 25.6 56 52 A Y - 0 0 2 -11,-3.2 2,-0.9 -2,-0.3 -31,-0.1 -0.569 38.6-160.1 -71.1 115.7 42.2 -5.0 23.7 57 53 A Q > - 0 0 68 -2,-0.5 3,-1.5 1,-0.2 4,-0.4 -0.778 8.0-175.3-100.4 92.6 45.3 -5.8 25.8 58 54 A R G > S+ 0 0 41 -2,-0.9 3,-2.1 1,-0.3 6,-0.2 0.874 80.0 59.3 -55.7 -40.9 47.8 -7.3 23.3 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.722 102.1 57.1 -64.2 -17.1 50.5 -8.1 25.9 60 56 A L G < S+ 0 0 90 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.549 90.8 87.1 -88.5 -7.5 47.9 -10.4 27.5 61 57 A S X - 0 0 11 -3,-2.1 3,-1.0 -4,-0.4 -36,-0.1 -0.830 53.9-169.2-101.2 121.9 47.4 -12.4 24.4 62 58 A S T 3 S+ 0 0 103 -36,-2.3 -1,-0.1 -2,-0.6 -3,-0.0 0.590 91.5 53.2 -78.2 -10.2 49.6 -15.4 23.7 63 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.235 83.4 118.9-107.5 13.5 48.3 -15.7 20.2 64 60 A Y < - 0 0 56 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.546 40.5-172.3 -80.7 140.9 49.0 -12.0 19.3 65 61 A R E -H 86 0A 168 21,-2.1 21,-2.2 -2,-0.2 2,-0.5 -0.996 17.9-135.2-136.7 133.9 51.3 -11.2 16.4 66 62 A D E -H 85 0A 78 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.730 7.6-163.9 -90.0 128.2 52.5 -7.7 15.5 67 63 A L E - 0 0 79 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.443 33.8-133.6 -87.0 -1.3 52.5 -6.8 11.8 68 64 A R E + 0 0 215 16,-0.5 2,-0.3 1,-0.1 17,-0.1 0.906 66.8 106.3 48.5 55.9 54.8 -3.9 12.6 69 65 A K E - 0 0 66 15,-0.4 15,-3.2 2,-0.0 -2,-0.2 -0.926 59.4-133.9-163.0 134.7 52.9 -1.3 10.5 70 66 A G E -H 83 0A 35 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.326 17.8-162.2 -86.0 169.5 50.6 1.6 11.3 71 67 A V E -H 82 0A 0 11,-2.0 11,-2.0 -2,-0.1 2,-0.4 -0.990 9.7-159.6-155.5 144.3 47.2 2.4 9.8 72 68 A Y E -H 81 0A 13 -2,-0.3 9,-0.2 9,-0.2 759,-0.0 -0.995 8.5-176.5-128.1 130.2 44.9 5.4 9.6 73 69 A V E -H 80 0A 0 7,-2.1 7,-1.6 -2,-0.4 2,-0.4 -0.938 3.9-169.5-131.7 107.8 41.2 5.2 8.8 74 70 A P E -H 79 0A 32 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.805 9.5-161.0 -94.8 137.7 39.1 8.4 8.4 75 71 A Y - 0 0 26 3,-3.4 3,-0.3 -2,-0.4 -36,-0.0 -0.692 40.2 -97.7-111.3 169.0 35.3 8.0 8.3 76 72 A T S S+ 0 0 85 1,-0.3 2,-0.4 1068,-0.2 -1,-0.1 0.919 124.0 17.9 -48.4 -40.3 32.6 10.4 7.0 77 73 A Q S S+ 0 0 88 1067,-1.7 1067,-0.5 1,-0.1 -1,-0.3 -0.957 128.1 5.2-136.8 114.2 32.4 11.2 10.7 78 74 A G - 0 0 15 -2,-0.4 -3,-3.4 -3,-0.3 2,-0.3 -0.030 59.1-154.0 99.5 158.3 35.2 10.2 13.1 79 75 A K E -HI 74 110A 70 31,-1.5 31,-2.9 -5,-0.2 2,-0.3 -0.978 7.1-170.5-166.0 156.2 38.6 8.7 12.7 80 76 A W E -HI 73 109A 4 -7,-1.6 -7,-2.1 -2,-0.3 2,-0.3 -0.938 8.4-151.7-145.5 166.7 41.2 6.6 14.4 81 77 A E E +HI 72 108A 26 27,-3.1 27,-2.1 -2,-0.3 26,-1.9 -0.968 28.4 134.3-139.9 154.0 44.8 5.5 14.1 82 78 A G E -HI 71 106A 4 -11,-2.0 -11,-2.0 -2,-0.3 2,-0.4 -0.948 47.4 -67.3-172.5-166.7 46.6 2.4 15.4 83 79 A E E -HI 70 105A 77 22,-2.0 22,-3.1 -2,-0.3 -13,-0.2 -0.875 41.6-126.1-111.2 139.4 48.9 -0.5 14.9 84 80 A L E + I 0 104A 6 -15,-3.2 -17,-2.0 -2,-0.4 -16,-0.5 -0.488 44.4 127.6 -85.2 151.3 48.3 -3.5 12.7 85 81 A G E -HI 66 103A 2 18,-1.4 18,-3.8 -19,-0.2 2,-0.3 -0.961 42.3-113.6-175.7-172.8 48.4 -7.1 13.8 86 82 A T E +HI 65 102A 22 -21,-2.2 -21,-2.1 -2,-0.3 2,-0.3 -0.933 30.2 156.4-140.1 162.8 46.6 -10.4 13.9 87 83 A D E - 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