==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-OCT-06 2IQG . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.E.BENSON,D.D.WOODS,D.B.PRINCE,A.G.TOMASSELLI,T.L.EMMONS . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16530.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 259 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 29.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 2 0.5 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 . 49 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.1 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 3 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 . 1 4 4 2 3 4 1 0 0 0 0 1 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 61PA S 0 0 70 0, 0.0 2,-0.3 0, 0.0 175,-0.1 0.000 360.0 360.0 360.0 81.1 17.4 -3.0 -9.3 2 62PA F >> - 0 0 104 171,-0.1 3,-1.5 1,-0.1 4,-0.6 -0.722 360.0-135.7-104.5 150.9 14.2 -4.1 -11.0 3 63PA V G >4 S+ 0 0 110 -2,-0.3 3,-0.5 1,-0.3 -1,-0.1 0.772 109.8 63.0 -66.3 -26.1 11.1 -2.2 -11.7 4 1 A E G 34 S+ 0 0 122 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.627 100.3 53.6 -75.3 -11.3 9.4 -5.4 -10.4 5 2 A M G X4 S+ 0 0 8 -3,-1.5 3,-1.5 165,-0.0 166,-0.6 0.615 80.7 111.3 -96.7 -15.0 10.9 -4.7 -7.0 6 3 A V T << S+ 0 0 57 -4,-0.6 164,-0.1 -3,-0.5 -3,-0.0 -0.357 89.1 7.4 -62.8 136.6 9.7 -1.2 -6.6 7 4 A D T 3 S+ 0 0 113 149,-0.1 -1,-0.3 1,-0.1 163,-0.2 0.756 83.6 137.4 62.3 29.3 7.1 -0.8 -3.9 8 5 A N < + 0 0 18 -3,-1.5 12,-0.5 84,-0.1 2,-0.3 0.381 52.7 79.5 -84.3 5.8 7.6 -4.4 -2.7 9 6 A L E +AB 19 169A 3 160,-2.3 160,-1.3 10,-0.1 2,-0.3 -0.875 53.1 163.2-115.4 148.5 7.5 -3.2 0.9 10 7 A R E +AB 18 168A 147 8,-1.8 8,-3.3 -2,-0.3 2,-0.3 -0.959 6.4 131.3-153.2 165.9 4.5 -2.4 3.1 11 8 A G E -AB 17 167A 1 156,-1.3 156,-3.0 -2,-0.3 2,-0.4 -0.979 48.2 -81.7 169.6-175.1 3.6 -2.0 6.8 12 9 A K E > - B 0 166A 61 4,-0.6 3,-2.7 -2,-0.3 4,-0.3 -0.926 58.4 -84.2-117.1 143.5 1.8 0.2 9.4 13 10 A S T 3 S+ 0 0 10 152,-3.0 151,-0.0 -2,-0.4 146,-0.0 -0.172 115.1 6.1 -47.5 126.7 3.4 3.2 11.0 14 11 A G T 3 S+ 0 0 28 1,-0.1 -1,-0.3 215,-0.1 215,-0.2 0.547 113.5 86.2 75.8 7.8 5.6 2.1 13.9 15 12 A Q S < S- 0 0 31 -3,-2.7 -2,-0.2 1,-0.2 98,-0.1 0.302 94.2-104.1-122.2 9.0 5.1 -1.6 13.2 16 13 A G - 0 0 18 -4,-0.3 -4,-0.6 -5,-0.1 2,-0.4 0.052 29.1 -84.8 91.2 159.6 7.9 -2.2 10.7 17 14 A Y E -A 11 0A 8 209,-0.4 17,-2.8 17,-0.3 2,-0.3 -0.888 44.5-169.1-104.9 134.9 8.2 -2.7 6.9 18 15 A Y E -AC 10 33A 13 -8,-3.3 -8,-1.8 -2,-0.4 2,-0.3 -0.882 13.3-151.2-126.8 157.6 7.7 -6.2 5.5 19 16 A V E -AC 9 32A 2 13,-2.6 13,-3.3 -2,-0.3 2,-0.3 -0.921 28.1-111.2-122.9 147.6 8.2 -8.0 2.2 20 17 A E E + C 0 31A 68 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.628 42.7 169.5 -80.7 135.8 6.2 -11.0 0.9 21 18 A M E - C 0 30A 0 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.916 25.4-138.8-138.9 164.2 8.2 -14.3 0.7 22 19 A T E -DC 89 29A 18 67,-2.2 67,-2.1 -2,-0.3 2,-0.4 -0.969 16.1-167.3-125.5 144.7 7.3 -17.9 0.1 23 20 A V E > -DC 88 28A 0 5,-1.7 5,-1.4 -2,-0.4 65,-0.2 -0.998 46.3 -1.2-134.0 135.9 8.8 -20.8 2.0 24 21 A G T 5S- 0 0 6 63,-2.7 4,-0.1 -2,-0.4 36,-0.1 -0.150 90.7 -39.7 85.4-179.4 8.7 -24.5 1.2 25 22 A S T 5S+ 0 0 29 2,-0.1 36,-2.7 1,-0.1 37,-0.3 -0.979 129.8 30.0-136.4 117.7 7.1 -26.6 -1.5 26 23 A P T 5S- 0 0 99 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.597 120.6 -98.6 -65.8 163.6 4.4 -25.9 -2.4 27 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.279 32.5-154.3 -58.2 131.2 5.1 -22.2 -1.6 28 25 A Q E < -C 23 0A 28 -5,-1.4 -5,-1.7 -4,-0.1 2,-0.3 -0.945 17.2-134.9-108.0 118.1 3.7 -21.0 1.7 29 26 A T E +C 22 0A 59 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.591 33.6 161.8 -79.5 130.3 3.1 -17.2 1.6 30 27 A L E -C 21 0A 2 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.5 -0.995 37.4-125.8-146.6 145.9 4.3 -15.1 4.6 31 28 A N E -C 20 0A 14 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.844 31.6-159.8 -94.4 126.8 5.0 -11.4 5.2 32 29 A I E -Ce 19 120A 0 -13,-3.3 -13,-2.6 -2,-0.5 89,-0.3 -0.925 17.0-123.8-117.8 125.4 8.5 -10.9 6.6 33 30 A L E -Ce 18 121A 12 87,-3.0 89,-3.3 -2,-0.5 2,-0.8 -0.427 25.0-131.8 -63.9 127.8 9.8 -7.9 8.5 34 31 A V E + e 0 122A 2 -17,-2.8 2,-0.5 -2,-0.2 -17,-0.3 -0.754 33.6 178.4 -85.0 110.8 12.9 -6.5 6.8 35 32 A D E > + e 0 123A 8 87,-2.3 89,-2.3 -2,-0.8 3,-1.2 -0.855 27.4 174.8-125.1 100.9 15.5 -6.1 9.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.4 1,-0.2 188,-0.2 0.489 80.0 73.8 -77.5 0.2 19.0 -4.7 9.0 37 34 A G T 3 S+ 0 0 9 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.444 101.0 30.3 -93.0 -0.9 19.4 -4.9 12.7 38 35 A S < - 0 0 10 -3,-1.2 87,-3.3 84,-0.2 92,-0.1 -0.887 62.2-139.1-146.6 177.9 19.7 -8.7 13.1 39 36 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.322 63.9 97.3-130.2 10.6 20.9 -11.7 11.2 40 37 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.841 58.2-144.0-105.2 139.5 18.4 -14.6 11.7 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.913 37.2 165.7 -97.8 115.8 15.7 -15.6 9.2 42 39 A A E -Fg 121 103A 0 79,-2.4 79,-3.1 -2,-0.7 2,-0.3 -0.984 18.8-172.5-136.7 147.7 12.8 -16.7 11.5 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-2.9 -2,-0.3 77,-0.3 -0.996 37.4 -99.6-140.5 141.8 9.1 -17.3 10.9 44 41 A G E + g 0 105A 0 75,-3.2 11,-2.7 -2,-0.3 62,-0.1 -0.384 41.2 173.6 -55.9 135.3 6.2 -18.1 13.2 45 42 A A + 0 0 10 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.104 57.3 47.6-134.9 20.7 5.7 -21.8 13.0 46 43 A A S S- 0 0 28 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.973 98.6 -74.7-157.9 148.4 3.1 -22.4 15.7 47 44 A P + 0 0 104 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.068 51.7 171.5 -47.9 143.9 -0.3 -20.8 16.6 48 45 A H > - 0 0 51 3,-0.4 3,-1.9 -4,-0.1 5,-0.1 -0.970 43.6-116.4-155.3 142.4 -0.1 -17.4 18.3 49 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.774 117.4 43.4 -51.1 -31.2 -2.8 -14.9 19.2 50 47 A F T 3 S+ 0 0 87 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.445 98.3 88.0 -97.4 -1.4 -1.2 -12.3 16.8 51 48 A L < + 0 0 17 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.872 44.3 179.6-103.8 127.3 -0.6 -14.7 13.9 52 49 A H S S+ 0 0 170 -2,-0.5 2,-0.3 1,-0.3 -1,-0.1 0.526 79.3 10.3 -97.0 -10.9 -3.3 -15.3 11.3 53 50 A R S S- 0 0 89 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.3 -0.967 70.2-177.2-160.2 156.4 -1.0 -17.7 9.4 54 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.986 37.2 -76.9-156.9 165.3 2.3 -19.5 10.0 55 52 A Y - 0 0 3 -11,-2.7 2,-0.7 -2,-0.3 3,-0.1 -0.502 35.9-163.1 -70.3 121.9 4.9 -21.8 8.5 56 53 A Q > - 0 0 58 -2,-0.4 3,-1.8 1,-0.2 4,-0.2 -0.856 5.5-172.0-110.7 95.5 3.9 -25.4 8.5 57 54 A R G > S+ 0 0 44 -2,-0.7 3,-1.9 1,-0.3 6,-0.3 0.826 82.1 64.9 -52.7 -38.2 7.0 -27.5 8.0 58 55 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.713 98.2 55.1 -60.7 -23.5 4.9 -30.7 7.7 59 56 A L G < S+ 0 0 96 -3,-1.8 2,-0.6 1,-0.0 -1,-0.3 0.455 90.6 90.0 -90.8 -0.6 3.4 -29.3 4.5 60 57 A S X - 0 0 11 -3,-1.9 3,-0.9 -4,-0.2 -36,-0.1 -0.868 54.4-167.3-104.2 119.0 6.8 -28.7 2.8 61 58 A S T 3 S+ 0 0 104 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.0 0.671 91.7 50.5 -72.9 -17.1 8.3 -31.5 0.7 62 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.388 81.4 119.7-102.9 1.7 11.6 -29.7 0.6 63 60 A Y < - 0 0 54 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.438 41.8-168.5 -69.9 138.5 11.9 -29.1 4.4 64 61 A R E -H 85 0A 151 21,-2.3 21,-2.4 -2,-0.1 2,-0.3 -0.991 17.1-133.5-132.8 123.6 15.0 -30.6 6.1 65 62 A D E -H 84 0A 84 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.566 10.7-166.1 -76.9 134.2 15.3 -30.7 9.9 66 63 A L E - 0 0 63 17,-2.1 18,-0.2 -2,-0.3 -1,-0.1 0.403 31.8-134.5 -98.0 0.5 18.7 -29.6 11.3 67 64 A R E + 0 0 223 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.895 63.7 117.6 45.3 54.1 17.8 -31.0 14.7 68 65 A K E - 0 0 138 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.981 58.3-131.9-150.7 134.7 19.1 -28.0 16.6 69 66 A G E -H 82 0A 57 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.466 23.4-170.6 -83.7 157.7 17.4 -25.5 18.9 70 67 A V E -H 81 0A 8 11,-2.0 11,-2.8 -2,-0.1 2,-0.3 -0.993 8.5-175.8-148.5 150.5 17.8 -21.7 18.5 71 68 A Y E -H 80 0A 100 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -0.986 5.5-165.0-150.4 134.7 16.9 -18.6 20.5 72 69 A V E -H 79 0A 10 7,-2.1 7,-1.5 -2,-0.3 2,-0.7 -0.963 3.5-162.9-129.3 118.5 17.3 -14.9 19.8 73 70 A P E -H 78 0A 49 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.867 16.8-179.8-100.2 110.6 16.9 -12.1 22.4 74 71 A Y - 0 0 59 3,-2.6 -36,-0.0 -2,-0.7 37,-0.0 -0.273 43.5-101.3 -94.0-173.1 16.4 -8.7 20.8 75 72 A T S S+ 0 0 116 -2,-0.1 -1,-0.1 1,-0.1 3,-0.1 0.929 120.8 37.2 -74.5 -46.3 16.0 -5.4 22.7 76 73 A Q S S- 0 0 131 1,-0.1 2,-0.2 35,-0.0 -1,-0.1 0.971 130.0 -35.3 -69.8 -59.3 12.2 -5.4 22.2 77 74 A G - 0 0 9 34,-0.1 -3,-2.6 -5,-0.0 2,-0.3 -0.686 55.5-126.8-146.8-159.3 11.4 -9.1 22.6 78 75 A K E -HI 73 109A 84 31,-1.8 31,-2.9 -5,-0.2 2,-0.3 -0.982 9.7-159.5-157.9 163.8 12.6 -12.6 22.0 79 76 A W E -HI 72 108A 1 -7,-1.5 -7,-2.1 -2,-0.3 2,-0.3 -0.982 8.0-147.2-148.3 158.6 11.7 -16.0 20.5 80 77 A E E +HI 71 107A 81 27,-3.6 26,-2.3 -2,-0.3 27,-1.9 -0.935 32.0 142.8-124.2 148.2 12.6 -19.7 20.6 81 78 A G E -HI 70 105A 7 -11,-2.8 -11,-2.0 -2,-0.3 2,-0.4 -0.915 43.4 -87.0-164.3-169.2 12.5 -22.1 17.8 82 79 A E E -HI 69 104A 85 22,-2.0 22,-2.9 -2,-0.3 -13,-0.2 -0.972 36.7-128.0-123.7 132.4 13.9 -25.1 15.8 83 80 A L E + I 0 103A 4 -15,-3.0 -17,-2.1 -2,-0.4 -15,-0.5 -0.502 42.7 130.2 -82.0 146.1 16.4 -24.9 13.0 84 81 A G E -HI 65 102A 2 18,-1.1 18,-3.1 -19,-0.3 2,-0.3 -0.946 42.8-114.1-172.2 178.2 16.1 -26.4 9.5 85 82 A T E +HI 64 101A 18 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.886 33.2 154.3-127.6 161.3 16.4 -25.4 5.9 86 83 A D E - I 0 100A 0 14,-1.3 14,-2.3 -2,-0.3 2,-0.3 -0.959 48.8 -71.3-171.4 169.9 14.0 -25.1 3.0 87 84 A L E - 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