==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 08-SEP-11 3TPL . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.C.XU,M.J.LI,H.GREENBLATT,T.T.CHEN,I.SILMAN,J.L.SUSSMAN . 1118 10 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46109.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 743 66.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 59 5.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 326 29.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.4 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 . 136 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 111 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 14 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 7 0 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 . 1 1 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 . 7 15 7 4 7 14 1 2 0 0 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 3 0 6 1 0 0 1 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 -5 A R 0 0 76 0, 0.0 173,-1.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 156.8 -29.1 23.4 27.9 2 -4 A R E +a 174 0A 89 171,-0.2 2,-0.3 173,-0.1 173,-0.2 -0.798 360.0 72.8-111.0 156.2 -25.5 23.6 26.8 3 -3 A G E S-a 175 0A 40 171,-1.5 173,-1.3 -2,-0.3 2,-0.4 -0.969 82.3 -30.5 156.9-128.0 -23.7 22.5 23.6 4 -2 A S - 0 0 92 -2,-0.3 2,-0.6 171,-0.2 3,-0.2 -0.994 37.2-173.7-135.3 116.9 -23.5 23.5 19.9 5 -1 A F >> + 0 0 40 -2,-0.4 4,-1.4 1,-0.2 3,-1.3 -0.597 18.1 165.4-117.1 66.4 -26.5 25.1 18.3 6 0 A V T 34 S+ 0 0 97 -2,-0.6 -1,-0.2 1,-0.3 169,-0.0 0.735 70.3 53.4 -65.1 -28.3 -25.0 25.1 14.9 7 1 A E T 34 S+ 0 0 144 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.744 111.8 47.0 -76.3 -21.4 -28.3 25.9 13.1 8 2 A M T X4 S+ 0 0 16 -3,-1.3 3,-1.5 160,-0.1 161,-0.5 0.702 84.2 109.1 -93.8 -19.8 -28.9 28.9 15.3 9 3 A V T 3< S+ 0 0 54 -4,-1.4 159,-0.1 1,-0.3 -5,-0.0 -0.346 90.3 7.7 -58.9 130.8 -25.4 30.4 15.0 10 4 A D T 3 S+ 0 0 117 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.752 82.8 137.0 69.4 30.3 -25.4 33.6 12.9 11 5 A N < + 0 0 18 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.421 49.3 84.1 -85.5 2.8 -29.2 33.8 12.6 12 6 A L E +B 167 0B 1 155,-2.7 155,-1.4 147,-0.1 2,-0.3 -0.848 50.9 179.6-106.8 144.4 -29.3 37.6 13.2 13 7 A R E +BC 166 21B 82 8,-2.1 8,-3.3 -2,-0.4 2,-0.3 -0.969 6.5 177.1-130.4 154.8 -28.8 40.5 10.8 14 8 A G E - C 0 20B 15 151,-2.8 2,-0.3 -2,-0.3 6,-0.2 -0.921 33.1-129.4-143.2 170.0 -28.9 44.2 11.4 15 9 A K > - 0 0 27 4,-0.9 3,-1.4 -2,-0.3 5,-0.1 -0.720 59.6 -93.0-123.7 76.2 -28.4 47.5 9.7 16 10 A S T 3 S+ 0 0 97 1,-0.3 146,-0.0 -2,-0.3 4,-0.0 0.633 108.5 1.2 31.3 93.0 -26.1 49.4 12.0 17 11 A G T 3 S+ 0 0 54 210,-0.0 -1,-0.3 287,-0.0 210,-0.2 0.384 116.2 88.1 79.7 -3.2 -28.0 51.4 14.5 18 12 A Q S < S- 0 0 59 -3,-1.4 -2,-0.2 1,-0.2 98,-0.2 0.382 98.1 -96.8-105.6 3.3 -31.3 50.1 13.0 19 13 A G - 0 0 19 17,-0.1 -4,-0.9 2,-0.0 2,-0.4 0.027 30.0 -87.8 101.4 152.4 -31.6 47.0 15.1 20 14 A Y E -C 14 0B 15 204,-0.4 17,-2.8 17,-0.3 2,-0.3 -0.825 45.1-169.1 -97.6 140.3 -30.9 43.3 15.0 21 15 A Y E -CD 13 36B 23 -8,-3.3 -8,-2.1 -2,-0.4 2,-0.3 -0.928 16.0-154.7-135.3 155.4 -33.5 40.9 13.5 22 16 A V E - D 0 35B 2 13,-2.6 13,-3.4 -2,-0.3 2,-0.4 -0.857 29.7-111.0-122.7 152.2 -34.3 37.2 13.1 23 17 A E E + D 0 34B 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.748 41.4 171.6 -88.3 131.4 -36.4 35.6 10.4 24 18 A M E - D 0 33B 0 9,-2.9 9,-2.3 -2,-0.4 2,-0.4 -0.963 21.6-143.3-134.4 155.8 -39.8 34.1 11.6 25 19 A T E -ED 92 32B 20 67,-2.6 67,-3.2 -2,-0.3 2,-0.3 -0.960 16.4-172.9-119.6 138.2 -42.8 32.7 9.8 26 20 A V E > +ED 91 31B 2 5,-2.1 5,-2.9 -2,-0.4 65,-0.2 -0.959 40.6 10.7-126.9 152.3 -46.4 33.1 10.7 27 21 A G T 5S- 0 0 7 63,-2.1 36,-0.1 -2,-0.3 62,-0.1 -0.007 89.1 -41.8 84.4 175.8 -49.7 31.6 9.5 28 22 A S T 5S+ 0 0 29 1,-0.1 36,-2.5 2,-0.1 37,-0.3 -0.989 131.6 25.6-129.6 118.8 -50.7 28.8 7.3 29 23 A P T 5S- 0 0 100 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.712 120.5 -95.7 -70.3 167.8 -49.2 28.5 4.9 30 24 A P T 5 - 0 0 91 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.250 33.8-158.9 -61.1 125.2 -46.0 30.2 6.3 31 25 A Q E < -D 26 0B 29 -5,-2.9 -5,-2.1 -4,-0.1 2,-0.4 -0.877 18.0-134.1 -97.9 135.1 -45.5 33.9 5.7 32 26 A T E +D 25 0B 50 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.720 31.7 162.2 -97.3 138.0 -41.9 35.1 6.1 33 27 A L E -D 24 0B 3 -9,-2.3 -9,-2.9 -2,-0.4 2,-0.5 -0.997 37.3-121.7-151.6 147.0 -40.9 38.2 8.0 34 28 A N E -D 23 0B 15 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.805 32.6-161.1 -90.8 126.2 -37.9 39.8 9.6 35 29 A I E -Df 22 123B 0 -13,-3.4 -13,-2.6 -2,-0.5 89,-0.2 -0.927 16.0-126.7-122.0 123.4 -38.4 40.5 13.3 36 30 A L E -Df 21 124B 14 87,-2.7 89,-3.2 -2,-0.5 2,-0.8 -0.434 22.7-131.0 -65.3 128.5 -36.5 42.9 15.5 37 31 A V E + f 0 125B 1 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.3 -0.769 33.5 175.7 -83.3 107.9 -35.1 41.2 18.6 38 32 A D E > + f 0 126B 8 87,-2.0 89,-2.4 -2,-0.8 3,-0.9 -0.886 21.8 177.4-123.7 99.6 -36.1 43.5 21.5 39 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.4 1,-0.2 183,-0.2 0.490 79.1 71.7 -75.7 0.4 -35.3 42.5 25.1 40 34 A G T 3 S+ 0 0 14 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.063 100.8 34.4-107.2 24.0 -36.8 45.8 26.3 41 35 A S < - 0 0 13 -3,-0.9 87,-3.3 84,-0.1 92,-0.1 -0.947 63.2-138.8-164.1 177.9 -40.4 45.0 25.6 42 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.187 61.7 98.3-138.8 15.3 -43.0 42.2 25.6 43 37 A N - 0 0 6 98,-0.1 83,-1.7 89,-0.1 2,-0.7 -0.899 56.5-144.4-110.0 139.5 -45.3 42.3 22.6 44 38 A F E +G 125 0B 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.4 -0.911 37.4 166.4 -95.7 116.1 -44.9 40.3 19.4 45 39 A A E -Gh 124 106B 0 79,-2.6 79,-3.1 -2,-0.7 2,-0.4 -0.983 17.7-176.2-137.4 145.0 -46.1 42.6 16.7 46 40 A V E -Gh 123 107B 0 60,-2.7 62,-3.4 -2,-0.4 77,-0.2 -0.998 36.8-100.4-141.5 142.0 -45.9 42.6 12.9 47 41 A G E + h 0 108B 1 75,-2.5 11,-2.6 -2,-0.4 62,-0.2 -0.346 37.2 177.0 -54.6 139.3 -47.0 45.0 10.2 48 42 A A + 0 0 9 60,-2.7 12,-0.1 9,-0.2 -1,-0.1 -0.188 58.4 46.6-145.5 38.9 -50.2 43.8 8.8 49 43 A A S S- 0 0 27 7,-0.1 -1,-0.2 10,-0.1 9,-0.1 -0.862 97.2 -74.8-179.4 143.2 -51.1 46.5 6.2 50 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.092 50.3 168.9 -51.7 144.5 -49.1 48.4 3.5 51 45 A H > - 0 0 53 3,-0.3 3,-2.8 1,-0.1 -2,-0.0 -0.935 44.6-114.8-161.0 138.2 -46.7 51.0 4.6 52 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.770 115.5 47.2 -45.0 -39.7 -44.0 52.9 2.6 53 47 A F T 3 S+ 0 0 89 62,-0.1 2,-0.5 64,-0.1 67,-0.3 0.234 94.2 91.5 -94.4 13.7 -41.2 51.4 4.6 54 48 A L < - 0 0 19 -3,-2.8 -3,-0.3 1,-0.1 3,-0.1 -0.943 47.5-173.8-110.4 123.0 -42.4 47.8 4.4 55 49 A H S S- 0 0 149 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.801 82.2 -0.7 -73.3 -32.9 -41.3 45.5 1.6 56 50 A R - 0 0 83 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.920 68.0-171.5-148.7 169.1 -43.7 42.9 2.9 57 51 A Y - 0 0 74 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.968 36.8 -76.8-159.6 168.8 -46.3 42.4 5.7 58 52 A Y - 0 0 2 -11,-2.6 2,-0.8 -2,-0.3 -31,-0.1 -0.604 33.4-157.2 -77.5 123.8 -48.5 39.8 7.4 59 53 A Q > - 0 0 66 -2,-0.4 3,-2.1 1,-0.2 4,-0.3 -0.803 8.4-174.7-105.5 91.0 -51.7 39.0 5.5 60 54 A R G > S+ 0 0 45 -2,-0.8 3,-1.2 1,-0.3 6,-0.2 0.766 80.9 63.2 -52.8 -33.8 -54.2 37.7 8.0 61 55 A Q G 3 S+ 0 0 137 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.637 100.0 53.6 -69.1 -16.5 -56.8 36.8 5.3 62 56 A L G < S+ 0 0 97 -3,-2.1 2,-0.6 -33,-0.0 -1,-0.2 0.423 89.6 92.9 -98.6 0.1 -54.4 34.3 3.7 63 57 A S X - 0 0 13 -3,-1.2 3,-0.9 -4,-0.3 -36,-0.1 -0.846 52.9-168.6 -99.5 119.8 -53.8 32.4 7.0 64 58 A S T 3 S+ 0 0 101 -36,-2.5 -1,-0.2 -2,-0.6 -4,-0.0 0.808 92.1 52.5 -68.1 -27.9 -56.1 29.4 7.6 65 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -3,-0.1 2,-0.1 0.323 82.6 120.1 -94.7 10.4 -54.8 29.3 11.2 66 60 A Y < - 0 0 52 -3,-0.9 2,-0.4 -6,-0.2 23,-0.2 -0.442 39.4-172.9 -74.5 145.6 -55.5 32.9 12.0 67 61 A R E -I 88 0B 165 21,-2.0 21,-2.2 -2,-0.1 2,-0.4 -0.987 17.7-135.2-140.9 132.8 -57.8 33.8 14.8 68 62 A D E -I 87 0B 83 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.689 5.2-161.2 -87.3 132.4 -59.1 37.3 15.8 69 63 A L E - 0 0 77 17,-2.0 18,-0.2 -2,-0.4 -1,-0.1 0.487 33.7-131.6 -89.1 -1.2 -59.1 38.3 19.5 70 64 A R E S+ 0 0 225 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.925 71.3 109.3 50.6 48.7 -61.6 41.0 18.7 71 65 A K E -I 86 0B 92 15,-0.5 15,-3.3 375,-0.0 -2,-0.2 -0.971 58.5-139.2-155.1 138.8 -59.4 43.4 20.7 72 66 A G E -I 85 0B 35 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.568 14.9-168.9 -99.6 161.4 -57.2 46.4 19.8 73 67 A V E -I 84 0B 9 11,-2.6 11,-3.4 -2,-0.2 2,-0.4 -0.997 6.6-168.4-146.4 146.7 -53.8 47.4 21.1 74 68 A Y E -I 83 0B 36 -2,-0.3 9,-0.2 9,-0.3 374,-0.0 -0.999 5.7-166.9-135.1 143.4 -51.5 50.4 20.9 75 69 A V E -I 82 0B 8 7,-2.9 7,-2.2 -2,-0.4 2,-0.4 -0.994 7.4-161.5-129.9 130.1 -47.9 50.8 22.0 76 70 A P E -I 81 0B 65 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.904 18.6-160.0-100.0 137.9 -45.7 53.9 22.4 77 71 A Y - 0 0 52 3,-3.7 -2,-0.0 -2,-0.4 37,-0.0 -0.659 38.5-101.9-109.5 169.4 -41.9 53.3 22.4 78 72 A T S S+ 0 0 101 -2,-0.2 -1,-0.1 1,-0.0 3,-0.1 0.871 127.6 23.0 -53.3 -35.8 -39.0 55.3 23.7 79 73 A Q S S- 0 0 98 1,-0.2 2,-0.1 35,-0.0 35,-0.1 0.869 128.1 -9.2 -91.1 -79.9 -38.7 56.1 19.9 80 74 A G - 0 0 9 34,-0.1 -3,-3.7 -4,-0.1 2,-0.3 -0.357 56.9-114.4-117.9-168.5 -42.1 55.7 18.0 81 75 A A E +IJ 76 112B 42 31,-2.5 31,-3.1 -5,-0.2 2,-0.3 -0.979 19.3 177.8-135.6 144.0 -45.7 54.4 18.1 82 76 A W E -IJ 75 111B 4 -7,-2.2 -7,-2.9 -2,-0.3 2,-0.3 -0.976 9.7-158.9-137.1 154.8 -48.0 51.7 16.5 83 77 A A E +IJ 74 110B 34 27,-2.6 26,-2.0 -2,-0.3 27,-1.7 -0.959 25.6 142.4-129.0 150.0 -51.6 50.6 16.8 84 78 A G E -IJ 73 108B 10 -11,-3.4 -11,-2.6 -2,-0.3 2,-0.4 -0.894 43.8 -83.8-161.9-166.7 -53.1 47.3 15.9 85 79 A E E -IJ 72 107B 78 22,-1.7 22,-3.0 -2,-0.3 -13,-0.2 -0.972 37.5-129.0-120.8 130.7 -55.5 44.4 16.4 86 80 A L E +IJ 71 106B 3 -15,-3.3 -17,-2.0 -2,-0.4 -15,-0.5 -0.491 43.0 134.9 -78.6 150.3 -54.8 41.4 18.6 87 81 A G E -IJ 68 105B 2 18,-1.2 18,-2.8 -19,-0.3 2,-0.3 -0.907 41.1-115.5-168.4-173.4 -55.1 37.8 17.3 88 82 A T E +IJ 67 104B 23 -21,-2.2 -21,-2.0 -2,-0.3 2,-0.3 -0.953 31.1 157.1-137.5 159.9 -53.2 34.5 17.4 89 83 A D E - 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