==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 25-APR-13 4KE0 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.WHITTINGTON,A.M.LONG,V.LI . 1121 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 47718.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 770 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 333 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 130 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 8 0 0 0 3 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 12 11 7 7 13 2 1 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 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 -4 A K 0 0 190 0, 0.0 96,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -53.9 59.8 4.9 29.5 2 -3 A G + 0 0 19 1,-0.3 5,-0.0 93,-0.2 96,-0.0 0.406 360.0 150.5 107.7 2.4 56.7 3.5 27.7 3 -2 A S > - 0 0 33 1,-0.1 3,-1.4 483,-0.1 -1,-0.3 -0.259 57.0-109.1 -69.0 157.1 55.6 1.0 30.3 4 -1 A F G >> S+ 0 0 56 1,-0.3 3,-2.1 2,-0.2 4,-0.8 0.753 109.8 67.5 -65.1 -30.7 51.9 0.1 30.7 5 0 A V G 34 S+ 0 0 0 1,-0.3 3,-0.5 2,-0.2 -1,-0.3 0.797 92.2 65.1 -62.4 -26.4 51.2 1.8 34.0 6 1 A E G <4 S+ 0 0 33 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.684 104.0 45.7 -65.7 -20.9 51.7 5.2 32.2 7 2 A M T X4 S+ 0 0 0 -3,-2.1 3,-1.7 -4,-0.3 163,-0.7 0.537 82.0 115.0-101.6 -11.4 48.6 4.5 30.1 8 3 A V T 3< S+ 0 0 1 -4,-0.8 161,-0.1 -3,-0.5 -3,-0.0 -0.396 90.7 6.7 -60.2 134.4 46.3 3.3 32.8 9 4 A D T 3 S+ 0 0 61 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.744 85.8 137.4 61.9 28.4 43.5 5.9 33.1 10 5 A N < + 0 0 17 -3,-1.7 12,-0.6 84,-0.1 2,-0.4 0.463 51.0 80.0 -82.5 1.4 44.6 7.8 30.0 11 6 A L E +AB 21 168A 2 157,-2.5 157,-1.3 10,-0.1 2,-0.3 -0.860 50.0 168.8-112.9 145.7 41.0 8.1 28.7 12 7 A R E +AB 20 167A 133 8,-2.0 8,-2.8 -2,-0.4 2,-0.3 -0.827 10.4 137.1-136.2 174.6 38.2 10.5 29.6 13 8 A G E -AB 19 166A 3 153,-1.1 153,-2.4 -2,-0.3 2,-0.4 -0.943 44.0 -90.7 169.6 179.9 34.8 11.4 28.2 14 9 A K E > - B 0 165A 101 4,-0.6 3,-2.4 -2,-0.3 4,-0.2 -0.908 56.2 -86.0-113.5 147.1 31.1 12.2 28.7 15 10 A S T 3 S+ 0 0 34 149,-1.3 213,-0.0 -2,-0.4 -1,-0.0 -0.228 113.6 4.9 -51.8 131.4 28.3 9.6 28.5 16 11 A G T 3 S+ 0 0 34 1,-0.1 -1,-0.3 212,-0.1 212,-0.2 0.444 114.1 87.7 73.0 3.0 27.2 8.9 25.0 17 12 A Q S < S- 0 0 52 -3,-2.4 -2,-0.2 1,-0.2 98,-0.1 0.183 92.9-107.3-120.8 15.2 29.9 11.2 23.5 18 13 A G - 0 0 14 -4,-0.2 -4,-0.6 -5,-0.1 2,-0.4 0.132 30.3 -82.1 82.4 164.4 32.9 8.9 23.2 19 14 A Y E -A 13 0A 8 17,-0.4 17,-3.2 206,-0.3 2,-0.3 -0.864 43.2-163.4-104.7 142.6 36.2 8.3 25.0 20 15 A Y E -AC 12 35A 11 -8,-2.8 -8,-2.0 -2,-0.4 2,-0.3 -0.928 10.8-157.4-131.0 153.1 39.2 10.4 24.2 21 16 A V E -AC 11 34A 2 13,-2.4 13,-3.0 -2,-0.3 2,-0.3 -0.866 31.0-106.9-121.3 152.6 42.9 10.3 24.8 22 17 A E E + C 0 33A 65 -12,-0.6 72,-0.3 -2,-0.3 2,-0.3 -0.646 44.7 169.6 -81.5 135.8 45.4 13.2 24.9 23 18 A M E - C 0 32A 2 9,-2.7 9,-2.6 -2,-0.3 2,-0.4 -0.938 24.0-142.0-136.7 163.9 47.7 13.5 21.8 24 19 A T E -DC 91 31A 19 67,-2.7 67,-2.4 -2,-0.3 2,-0.4 -0.987 12.6-167.0-125.8 144.5 50.1 16.1 20.4 25 20 A V E > -DC 90 30A 2 5,-2.3 5,-2.5 -2,-0.4 65,-0.2 -0.983 46.6 -0.3-126.5 138.5 50.6 16.9 16.8 26 21 A G T 5S- 0 0 7 63,-2.6 36,-0.1 -2,-0.4 4,-0.1 -0.050 87.5 -45.1 88.0 177.5 53.5 18.9 15.2 27 22 A S T 5S+ 0 0 32 2,-0.1 36,-2.5 1,-0.1 37,-0.3 -0.965 130.5 34.6-134.9 114.1 56.6 20.8 16.3 28 23 A P T 5S- 0 0 92 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.560 120.9-106.0 -59.7 155.7 56.3 22.6 18.7 29 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.403 31.3-153.7 -64.6 126.8 53.8 19.9 20.0 30 25 A Q E < -C 25 0A 28 -5,-2.5 -5,-2.3 -2,-0.2 2,-0.4 -0.908 13.3-137.0-101.0 127.7 50.2 21.0 19.8 31 26 A T E +C 24 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.694 31.4 160.6 -89.8 131.9 47.9 19.3 22.4 32 27 A L E -C 23 0A 4 -9,-2.6 -9,-2.7 -2,-0.4 2,-0.5 -0.989 38.8-120.1-143.9 151.0 44.5 18.0 21.4 33 28 A N E -C 22 0A 5 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.830 33.1-161.5 -91.7 128.6 41.9 15.5 22.8 34 29 A I E -Ce 21 122A 0 -13,-3.0 -13,-2.4 -2,-0.5 89,-0.3 -0.944 16.8-125.6-123.4 119.2 41.2 12.7 20.3 35 30 A L E -Ce 20 123A 13 87,-2.9 89,-2.9 -2,-0.5 2,-0.7 -0.355 25.0-130.8 -60.3 137.6 38.2 10.4 20.3 36 31 A V E - e 0 124A 1 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.843 32.2-180.0 -99.7 112.3 39.3 6.7 20.3 37 32 A D E > + e 0 125A 8 87,-2.6 89,-3.1 -2,-0.7 3,-0.8 -0.908 28.0 175.0-128.5 106.1 37.4 5.0 17.6 38 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.1 0.435 82.1 70.6 -81.5 -1.2 37.7 1.3 16.7 39 34 A G T 3 S+ 0 0 12 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.240 102.8 33.8-100.5 9.9 34.9 1.8 14.2 40 35 A S < - 0 0 10 -3,-0.8 87,-2.9 84,-0.1 86,-0.2 -0.923 62.1-142.7-153.2 177.6 36.9 3.9 11.7 41 36 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.236 62.3 99.7-136.0 13.2 40.4 4.2 10.3 42 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.7 -0.880 56.8-145.5-108.6 137.0 41.2 7.9 9.8 43 38 A F E +F 124 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.3 -0.902 36.4 163.3 -95.2 119.0 43.1 10.1 12.0 44 39 A A E -Fg 123 105A 0 79,-2.3 79,-3.2 -2,-0.7 2,-0.3 -0.992 17.3-173.1-143.3 144.1 41.5 13.5 11.8 45 40 A V E -Fg 122 106A 0 60,-2.3 62,-3.1 -2,-0.3 77,-0.3 -0.993 37.3 -96.0-139.7 143.1 41.6 16.7 13.8 46 41 A G E + g 0 107A 0 75,-3.4 11,-3.2 -2,-0.3 62,-0.1 -0.355 42.1 171.5 -49.9 131.9 39.8 20.1 13.8 47 42 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.3 -1,-0.1 0.164 58.0 42.1-137.4 15.7 42.0 22.5 11.9 48 43 A A S S- 0 0 26 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.958 99.5 -71.1-156.2 158.0 39.8 25.5 11.6 49 44 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.150 50.5 171.1 -53.8 147.2 37.5 27.4 13.9 50 45 A H > - 0 0 54 3,-0.3 3,-2.0 -4,-0.1 59,-0.0 -0.932 43.5-118.9-156.0 141.1 34.2 25.8 14.8 51 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.758 116.1 44.8 -51.0 -28.8 31.6 26.8 17.4 52 47 A F T 3 S+ 0 0 74 64,-0.1 2,-0.5 -3,-0.0 66,-0.3 0.409 94.8 92.4 -99.4 -0.4 32.1 23.5 19.3 53 48 A L < - 0 0 19 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.835 47.7-173.9 -97.8 128.4 35.9 23.5 19.2 54 49 A H S S- 0 0 138 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.713 79.8 -0.4 -86.4 -23.5 37.9 25.0 22.0 55 50 A R - 0 0 94 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.954 68.3-166.1-156.9 165.6 41.1 24.6 20.1 56 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.3 -0.981 34.8 -81.8-157.0 162.5 42.3 23.2 16.8 57 52 A Y - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 -31,-0.1 -0.543 35.7-159.8 -71.7 123.1 45.4 22.1 14.8 58 53 A Q > - 0 0 64 -2,-0.4 3,-0.9 1,-0.2 4,-0.3 -0.870 7.9-173.7-110.8 99.7 47.3 25.0 13.3 59 54 A R G > S+ 0 0 40 -2,-0.7 3,-1.2 1,-0.2 6,-0.3 0.787 79.9 65.3 -64.3 -32.1 49.4 23.7 10.5 60 55 A Q G 3 S+ 0 0 141 1,-0.2 -1,-0.2 3,-0.0 5,-0.0 0.851 100.7 52.1 -58.1 -35.6 51.1 27.1 9.9 61 56 A L G < S+ 0 0 98 -3,-0.9 2,-0.6 2,-0.0 -1,-0.2 0.472 92.9 85.4 -83.4 -4.4 52.8 26.8 13.4 62 57 A S X - 0 0 8 -3,-1.2 3,-0.6 -4,-0.3 -36,-0.1 -0.891 56.3-166.1-105.3 125.2 54.2 23.4 12.9 63 58 A S T 3 S+ 0 0 105 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.595 89.5 55.5 -82.1 -11.4 57.6 23.2 11.2 64 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 -38,-0.1 0.442 79.6 120.1-101.7 -1.9 57.3 19.4 10.6 65 60 A Y < - 0 0 49 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.347 42.2-169.6 -59.0 139.2 54.0 19.7 8.7 66 61 A R E -H 87 0A 150 21,-2.1 21,-2.5 -2,-0.0 2,-0.2 -0.973 16.2-136.3-136.3 122.4 53.9 18.4 5.2 67 62 A D E -H 86 0A 89 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.545 9.3-165.4 -75.9 135.9 51.0 19.0 2.8 68 63 A L E - 0 0 80 17,-1.8 18,-0.2 -2,-0.2 -1,-0.1 0.407 32.8-132.5-100.7 -0.9 50.0 16.0 0.7 69 64 A R E + 0 0 220 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.915 66.4 113.1 52.7 54.4 48.0 18.2 -1.6 70 65 A K E - 0 0 119 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.979 58.5-131.7-157.6 138.5 44.9 16.0 -1.5 71 66 A G E -H 84 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.417 22.4-177.0 -89.7 167.2 41.3 16.3 -0.1 72 67 A V E -H 83 0A 11 11,-1.9 11,-3.1 -2,-0.1 2,-0.3 -0.977 9.3-175.7-162.1 146.6 39.4 13.8 2.1 73 68 A Y E -H 82 0A 132 -2,-0.3 9,-0.2 9,-0.3 7,-0.0 -0.979 7.3-160.6-142.9 152.1 36.0 13.4 3.6 74 69 A V E -H 81 0A 9 7,-2.2 7,-1.6 -2,-0.3 2,-0.6 -0.982 5.2-156.2-135.5 124.3 34.6 10.7 6.0 75 70 A P E -H 80 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.904 16.4-177.2 -97.3 119.7 30.9 10.1 6.5 76 71 A Y - 0 0 57 3,-2.9 -36,-0.0 -2,-0.6 37,-0.0 -0.063 48.5 -77.5 -95.0-158.9 30.0 8.4 9.9 77 72 A T S S+ 0 0 103 1,-0.1 3,-0.1 -2,-0.1 0, 0.0 0.825 122.7 5.5 -77.1 -29.8 26.6 7.3 11.0 78 73 A Q S S+ 0 0 168 1,-0.2 2,-0.3 34,-0.1 -1,-0.1 0.467 128.8 27.4-129.6 -8.8 25.2 10.8 11.9 79 74 A G - 0 0 5 34,-0.1 -3,-2.9 2,-0.0 2,-0.3 -0.917 55.7-161.2-152.3 170.8 27.9 13.3 10.9 80 75 A K E -HI 75 111A 105 31,-2.5 31,-3.4 -2,-0.3 2,-0.3 -0.987 1.7-162.2-156.3 158.8 30.7 14.0 8.5 81 76 A W E -HI 74 110A 4 -7,-1.6 -7,-2.2 -2,-0.3 2,-0.3 -0.960 3.2-161.8-139.4 161.2 33.8 16.1 7.9 82 77 A E E +HI 73 109A 104 27,-2.9 27,-1.7 -2,-0.3 26,-1.5 -0.952 26.9 123.3-135.6 159.0 35.9 17.0 5.0 83 78 A G E -HI 72 107A 7 -11,-3.1 -11,-1.9 -2,-0.3 2,-0.5 -0.950 50.6 -51.6 179.5-153.6 39.4 18.5 4.8 84 79 A E E -HI 71 106A 85 22,-2.1 22,-2.7 -2,-0.3 -13,-0.2 -0.925 39.8-132.3-121.8 124.7 43.0 18.3 3.7 85 80 A L E + I 0 105A 2 -15,-2.9 -17,-1.8 -2,-0.5 -15,-0.5 -0.476 39.6 141.8 -74.0 144.2 45.5 15.5 4.0 86 81 A G E -HI 67 104A 1 18,-1.5 18,-2.8 -19,-0.2 2,-0.3 -0.906 40.1-115.7-157.7-179.8 49.0 16.0 5.3 87 82 A T E +HI 66 103A 15 -21,-2.5 -21,-2.1 -2,-0.3 2,-0.3 -0.958 34.1 155.8-125.7 153.6 51.6 14.4 7.5 88 83 A D E - I 0 102A 0 14,-1.6 14,-2.7 -2,-0.3 2,-0.4 -0.955 47.4 -79.6-159.3 172.2 53.1 15.5 10.8 89 84 A L E - I 0 101A 50 -2,-0.3 -63,-2.6 12,-0.2 2,-0.4 -0.683 47.5-167.8 -83.3 134.6 54.8 14.1 13.9 90 85 A V E +DI 25 100A 1 10,-3.1 10,-2.2 -2,-0.4 2,-0.3 -0.975 10.0 177.8-129.3 135.8 52.4 12.7 16.5 91 86 A S E -D 24 0A 26 -67,-2.4 -67,-2.7 -2,-0.4 8,-0.1 -0.953 24.9-143.5-131.3 157.3 52.8 11.6 20.1 92 87 A I > - 0 0 11 6,-0.5 3,-1.0 4,-0.5 6,-0.2 -0.923 14.8-159.0-115.9 101.4 50.5 10.2 22.9 93 88 A P T 3 S+ 0 0 59 0, 0.0 2,-1.0 0, 0.0 -1,-0.2 0.876 94.5 39.6 -49.7 -49.9 51.8 11.8 26.1 94 89 A H T 3 S+ 0 0 83 -72,-0.3 -84,-0.1 -84,-0.1 -72,-0.1 -0.463 115.7 71.6 -94.6 60.9 50.2 9.1 28.3 95 90 A G S < S- 0 0 1 -3,-1.0 -93,-0.2 -2,-1.0 2,-0.1 -0.587 99.9 -32.8-149.3-160.5 51.2 6.5 25.8 96 91 A P - 0 0 14 0, 0.0 2,-2.4 0, 0.0 -4,-0.5 -0.448 65.5-108.1 -71.8 151.9 54.4 4.8 24.6 97 92 A N S S+ 0 0 124 -96,-0.2 2,-0.3 -2,-0.1 -6,-0.0 -0.381 82.8 106.7 -81.2 64.9 57.5 7.0 24.7 98 93 A V - 0 0 44 -2,-2.4 -6,-0.5 -6,-0.2 2,-0.4 -0.897 55.8-147.8-137.9 162.7 57.6 7.4 20.9 99 94 A T - 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