==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 10-JUL-07 2QK5 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.O.STRICKLAND,U.ISERLOH . 784 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33675.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 527 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 221 28.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 2 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 . 87 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 67 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 8 0 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 5 7 4 6 6 8 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 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 53 A A 0 0 163 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 175.4 42.2 -17.2 44.9 2 54 A A - 0 0 86 2,-0.0 2,-0.1 0, 0.0 0, 0.0 -0.697 360.0-118.8-171.5 112.7 40.9 -18.5 41.6 3 55 A G - 0 0 82 -2,-0.2 2,-0.5 1,-0.1 0, 0.0 -0.330 30.6-129.4 -59.6 129.1 41.7 -17.3 38.1 4 56 A R - 0 0 96 186,-0.2 2,-0.2 -2,-0.1 -1,-0.1 -0.717 18.8-139.5 -90.0 127.1 38.6 -16.1 36.2 5 57 A R - 0 0 174 -2,-0.5 185,-1.0 185,-0.0 2,-0.7 -0.471 6.1-133.3 -82.7 146.9 37.9 -17.4 32.7 6 58 A G + 0 0 29 184,-0.3 3,-0.3 183,-0.2 183,-0.1 -0.905 25.2 176.5-101.5 115.9 36.7 -15.4 29.7 7 59 A S + 0 0 74 -2,-0.7 3,-0.1 181,-0.3 -1,-0.1 0.350 65.8 61.8-104.5 6.2 33.9 -17.4 28.0 8 60 A F >> + 0 0 62 1,-0.1 3,-2.4 2,-0.1 4,-1.3 -0.277 52.5 151.2-126.0 48.8 32.7 -15.1 25.2 9 61 A V T 34 + 0 0 117 -3,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.788 69.0 65.0 -48.4 -33.1 35.9 -14.9 23.1 10 62 A E T 34 S+ 0 0 103 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.765 110.2 36.2 -66.1 -24.2 33.7 -14.3 20.0 11 63 A M T X4 S+ 0 0 11 -3,-2.4 3,-1.1 171,-0.0 172,-0.7 0.606 89.2 110.2-103.4 -15.0 32.5 -11.0 21.3 12 64 A V T 3< S+ 0 0 35 -4,-1.3 170,-0.1 1,-0.2 -6,-0.0 -0.357 87.7 11.7 -62.3 139.5 35.6 -9.7 23.1 13 65 A D T 3 S+ 0 0 91 149,-0.1 -1,-0.2 1,-0.1 169,-0.2 0.815 84.2 132.9 63.1 33.5 37.2 -6.7 21.3 14 66 A N < + 0 0 16 -3,-1.1 12,-0.5 84,-0.1 2,-0.3 0.447 49.7 84.3 -93.1 0.7 34.2 -6.2 19.0 15 67 A L E -AB 25 181A 0 166,-2.4 165,-2.7 10,-0.1 166,-0.8 -0.719 50.7-179.9-106.3 155.5 34.1 -2.4 19.7 16 68 A R E +A 24 0A 76 8,-1.6 8,-2.9 164,-0.3 2,-0.3 -0.947 36.1 60.1-143.2 162.1 35.9 0.5 18.2 17 69 A G E -A 23 0A 8 158,-0.5 2,-0.3 -2,-0.3 6,-0.2 -0.850 64.3 -95.9 122.6-158.0 36.0 4.3 18.6 18 70 A K E >> -A 22 0A 63 4,-1.1 4,-2.2 -2,-0.3 3,-1.3 -0.977 33.3 -96.4-162.2 159.6 36.7 6.7 21.5 19 71 A S T 34 S+ 0 0 11 -2,-0.3 325,-0.2 1,-0.3 326,-0.1 0.844 118.2 54.6 -50.2 -42.7 34.9 8.7 24.2 20 72 A G T 34 S+ 0 0 25 1,-0.2 -1,-0.3 2,-0.1 221,-0.1 0.732 124.0 23.1 -67.7 -24.7 34.8 11.9 22.1 21 73 A Q T <4 S- 0 0 47 -3,-1.3 -2,-0.2 1,-0.1 -1,-0.2 0.400 114.9-108.0-121.2 -1.2 33.1 10.3 19.1 22 74 A G E < -A 18 0A 10 -4,-2.2 -4,-1.1 17,-0.1 2,-0.4 0.124 27.8 -86.5 90.7 153.5 31.4 7.3 20.7 23 75 A Y E -A 17 0A 4 215,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.815 44.2-168.2 -99.3 137.4 32.0 3.5 20.6 24 76 A Y E -AC 16 39A 4 -8,-2.9 -8,-1.6 -2,-0.4 2,-0.3 -0.879 15.2-153.9-129.2 158.7 30.4 1.4 17.9 25 77 A V E -AC 15 38A 1 13,-2.6 13,-3.2 -2,-0.3 2,-0.3 -0.936 31.1-108.4-126.1 149.1 29.8 -2.2 17.0 26 78 A E E + C 0 37A 60 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.584 43.2 169.9 -79.6 137.7 29.4 -3.7 13.6 27 79 A M E - C 0 36A 0 9,-3.0 9,-2.8 -2,-0.3 2,-0.4 -0.890 23.5-139.5-139.1 169.4 26.0 -4.8 12.5 28 80 A T E -DC 95 35A 16 67,-2.1 67,-2.0 -2,-0.3 2,-0.4 -0.989 14.3-171.8-133.3 143.5 24.1 -6.0 9.4 29 81 A V E > +DC 94 34A 1 5,-1.9 5,-1.9 -2,-0.4 65,-0.2 -0.995 45.5 9.0-135.6 141.5 20.6 -5.1 8.2 30 82 A G T 5S- 0 0 5 63,-1.9 4,-0.1 -2,-0.4 36,-0.1 -0.050 87.8 -45.5 86.2 173.0 18.6 -6.5 5.3 31 83 A S T 5S+ 0 0 30 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.982 131.8 28.2-132.6 116.4 18.8 -9.4 2.8 32 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.606 121.9-100.9 -69.5 162.7 21.4 -9.7 1.6 33 85 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.214 29.0-153.6 -57.4 134.0 23.1 -8.2 4.7 34 86 A Q E < -C 29 0A 30 -5,-1.9 -5,-1.9 -4,-0.1 2,-0.3 -0.948 18.1-135.1-109.3 116.7 24.2 -4.6 4.6 35 87 A T E +C 28 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.536 31.9 165.3 -77.8 134.8 27.1 -3.9 6.9 36 88 A L E -C 27 0A 3 -9,-2.8 -9,-3.0 -2,-0.3 2,-0.5 -0.995 36.4-123.2-147.3 147.7 27.0 -0.8 9.1 37 89 A N E -C 26 0A 3 -2,-0.3 88,-2.6 -11,-0.2 89,-1.0 -0.823 33.2-159.2 -92.6 131.2 28.9 0.5 12.2 38 90 A I E -Ce 25 126A 0 -13,-3.2 -13,-2.6 -2,-0.5 89,-0.3 -0.949 16.3-124.5-123.2 124.8 26.5 1.3 15.0 39 91 A L E -Ce 24 127A 13 87,-2.9 89,-3.4 -2,-0.5 2,-0.7 -0.424 25.1-131.7 -63.3 124.1 27.0 3.6 18.0 40 92 A V E + e 0 128A 2 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.3 -0.713 33.5 177.4 -80.7 114.1 26.4 1.7 21.2 41 93 A D E > + e 0 129A 8 87,-2.2 89,-2.7 -2,-0.7 3,-0.9 -0.880 26.9 174.6-127.7 103.5 24.0 3.9 23.3 42 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.6 1,-0.2 194,-0.2 0.466 80.6 72.0 -80.1 1.1 22.7 2.9 26.7 43 95 A G T 3 S+ 0 0 9 164,-0.1 2,-0.2 88,-0.1 -1,-0.2 0.523 100.4 34.3 -93.8 -6.7 21.2 6.4 26.8 44 96 A S < - 0 0 9 -3,-0.9 87,-3.2 84,-0.2 92,-0.1 -0.789 62.6-140.2-136.5-179.6 18.4 6.0 24.3 45 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.2 100,-0.3 0.317 64.3 98.5-130.8 8.7 16.0 3.3 23.0 46 98 A N - 0 0 6 89,-0.1 83,-1.3 98,-0.1 2,-0.7 -0.847 56.7-147.3-104.8 135.7 15.8 3.6 19.2 47 99 A F E +F 128 0A 10 -2,-0.4 62,-2.4 81,-0.2 2,-0.3 -0.879 37.7 161.5 -95.5 114.3 17.7 1.6 16.6 48 100 A A E -Fg 127 109A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.985 19.0-175.3-139.3 149.5 18.3 4.0 13.7 49 101 A V E -Fg 126 110A 0 60,-2.2 62,-3.0 -2,-0.3 77,-0.3 -0.984 38.9 -92.9-142.7 150.8 20.6 4.1 10.8 50 102 A G E + g 0 111A 1 75,-3.0 11,-2.6 -2,-0.3 62,-0.1 -0.432 39.7 175.2 -61.8 134.8 21.4 6.6 8.0 51 103 A A + 0 0 12 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.141 59.3 43.2-129.3 17.6 19.2 5.7 5.0 52 104 A A S S- 0 0 32 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.977 99.2 -67.1-158.0 155.3 20.0 8.6 2.7 53 105 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.045 52.5 172.6 -46.2 142.7 23.1 10.5 1.5 54 106 A H > - 0 0 51 3,-0.4 3,-2.7 1,-0.1 5,-0.1 -0.936 42.2-120.4-159.9 135.1 25.0 12.6 4.0 55 107 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.758 115.4 42.7 -41.2 -38.6 28.3 14.6 4.1 56 108 A F T 3 S+ 0 0 82 64,-0.1 2,-0.4 -3,-0.0 65,-0.4 0.426 99.1 87.8 -95.6 0.4 29.6 12.5 7.0 57 109 A L < - 0 0 20 -3,-2.7 -3,-0.4 1,-0.1 3,-0.1 -0.875 44.6-177.0-107.6 132.8 28.4 9.1 5.8 58 110 A H S S+ 0 0 162 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.517 80.3 9.9 -96.4 -12.1 30.4 6.8 3.5 59 111 A R - 0 0 89 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.980 66.1-174.5-160.2 163.6 27.5 4.3 3.4 60 112 A Y - 0 0 70 -2,-0.3 2,-0.2 -9,-0.1 -9,-0.2 -0.993 38.2 -75.6-163.5 159.6 23.9 3.9 4.4 61 113 A Y - 0 0 3 -11,-2.6 2,-0.7 -2,-0.3 -31,-0.1 -0.409 36.8-160.4 -62.4 121.1 20.9 1.5 4.7 62 114 A Q > - 0 0 88 -2,-0.2 3,-2.2 1,-0.2 4,-0.2 -0.782 8.4-175.8-110.6 86.8 19.3 0.9 1.3 63 115 A R G > S+ 0 0 47 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.823 80.4 61.3 -46.2 -44.6 15.8 -0.4 1.9 64 116 A Q G 3 S+ 0 0 199 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.640 101.8 54.8 -63.2 -14.7 15.1 -1.0 -1.8 65 117 A L G < S+ 0 0 103 -3,-2.2 2,-0.6 -33,-0.0 -1,-0.3 0.388 91.0 88.6 -98.9 1.9 18.0 -3.5 -1.9 66 118 A S X - 0 0 10 -3,-2.0 3,-1.0 -4,-0.2 -36,-0.1 -0.897 55.4-166.6-106.7 117.5 16.6 -5.6 1.0 67 119 A S T 3 S+ 0 0 105 -36,-2.7 -1,-0.1 -2,-0.6 -4,-0.0 0.722 92.7 51.9 -71.2 -21.0 14.2 -8.4 0.2 68 120 A T T 3 S+ 0 0 28 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.381 80.6 127.7 -97.1 2.8 13.2 -8.6 3.8 69 121 A Y < - 0 0 59 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.373 39.2-166.4 -61.5 132.7 12.4 -4.9 4.3 70 122 A R E -H 91 0A 146 21,-2.4 21,-2.3 -2,-0.1 2,-0.5 -0.980 12.1-142.0-127.0 120.2 9.0 -4.1 5.8 71 123 A D E -H 90 0A 83 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.685 8.1-165.6 -83.7 122.2 7.6 -0.6 5.7 72 124 A L E - 0 0 74 17,-1.9 18,-0.2 -2,-0.5 -1,-0.1 0.417 29.9-135.1 -85.7 1.4 5.7 0.6 8.8 73 125 A R E + 0 0 227 16,-0.4 2,-0.4 1,-0.2 17,-0.1 0.831 66.7 119.4 48.4 37.0 4.2 3.6 6.9 74 126 A K E - 0 0 102 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.996 57.0-140.1-135.8 137.7 5.1 5.6 10.0 75 127 A G E -H 88 0A 53 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.493 18.6-161.0 -88.6 163.7 7.3 8.7 10.5 76 128 A V E -H 87 0A 10 11,-2.0 11,-2.7 -2,-0.2 2,-0.4 -0.990 9.0-164.5-150.3 139.7 9.5 9.1 13.6 77 129 A Y E -H 86 0A 97 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 6.5-176.8-127.0 124.8 11.2 12.0 15.3 78 130 A V E -H 85 0A 7 7,-2.4 7,-1.6 -2,-0.4 2,-0.5 -0.911 2.4-175.5-130.3 110.3 14.0 11.7 17.9 79 131 A P E -H 84 0A 44 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.877 8.6-169.4-102.0 124.1 15.5 14.7 19.7 80 132 A Y - 0 0 56 3,-2.7 3,-0.2 -2,-0.5 -36,-0.0 -0.284 48.6 -82.6 -96.8-171.9 18.5 14.0 22.0 81 133 A T S S+ 0 0 100 1,-0.3 2,-0.4 -2,-0.1 3,-0.0 0.951 123.6 4.5 -56.9 -47.4 20.0 16.5 24.5 82 134 A Q S S+ 0 0 173 34,-0.0 -1,-0.3 1,-0.0 34,-0.0 -0.995 125.0 30.1-137.8 130.6 22.0 17.8 21.5 83 135 A G - 0 0 14 -2,-0.4 -3,-2.7 -3,-0.2 2,-0.3 0.095 59.8-165.3 98.4 146.3 21.4 16.4 18.0 84 136 A K E -HI 79 115A 87 31,-1.9 31,-2.9 -5,-0.2 2,-0.3 -0.986 5.9-164.3-161.0 162.9 18.3 15.1 16.4 85 137 A W E -HI 78 114A 2 -7,-1.6 -7,-2.4 -2,-0.3 2,-0.4 -0.994 11.7-144.4-153.1 155.3 17.0 13.1 13.4 86 138 A E E +HI 77 113A 86 27,-3.3 26,-2.1 -2,-0.3 27,-1.9 -0.940 32.1 158.2-119.6 144.1 13.8 12.3 11.4 87 139 A G E -HI 76 111A 5 -11,-2.7 -11,-2.0 -2,-0.4 2,-0.5 -0.879 39.2-102.0-152.9-175.1 13.2 9.0 9.9 88 140 A E E -HI 75 110A 87 22,-1.9 22,-2.9 -2,-0.3 -13,-0.2 -0.978 36.7-128.0-121.6 126.1 10.8 6.4 8.5 89 141 A L E + I 0 109A 2 -15,-3.2 -17,-1.9 -2,-0.5 -15,-0.5 -0.393 43.8 130.8 -75.6 149.4 9.9 3.3 10.5 90 142 A G E -HI 71 108A 1 18,-0.8 18,-3.3 -19,-0.3 2,-0.3 -0.949 41.8-119.0-176.1 177.8 10.1 -0.2 9.2 91 143 A T E +HI 70 107A 16 -21,-2.3 -21,-2.4 -2,-0.3 2,-0.3 -0.898 31.3 156.0-132.0 162.8 11.5 -3.7 10.2 92 144 A D E - 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0 0 48 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.970 56.5-144.2-149.8 161.5 21.5 -15.2 15.6 103 155 A T E - I 0 95A 81 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.996 22.8-178.1-129.8 134.1 19.4 -13.1 13.3 104 156 A V E - I 0 94A 3 -10,-2.3 -10,-3.2 -2,-0.4 2,-0.7 -0.958 30.0-119.3-135.3 152.8 16.3 -11.2 14.5 105 157 A R E + I 0 93A 47 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.822 46.0 166.0 -91.5 119.9 13.6 -9.0 13.0 106 158 A A E - I 0 92A 2 -14,-1.9 -14,-1.5 -2,-0.7 2,-0.2 -0.850 40.8 -91.2-131.0 165.0 13.7 -5.6 14.7 107 159 A N E - I 0 91A 34 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.510 40.4-167.7 -74.9 144.8 12.4 -2.2 14.2 108 160 A I E - I 0 90A 3 -18,-3.3 -18,-0.8 -2,-0.2 2,-0.7 -0.982 15.9-147.9-140.2 125.0 14.6 0.2 12.3 109 161 A A E -gI 48 89A 1 -62,-2.4 -60,-2.2 -2,-0.4 2,-0.9 -0.834 17.5-146.0 -92.7 115.5 14.3 3.9 11.9 110 162 A A E -gI 49 88A 1 -22,-2.9 -22,-1.9 -2,-0.7 2,-0.4 -0.744 16.9-135.7 -85.4 107.3 15.5 4.9 8.5 111 163 A I E +gI 50 87A 5 -62,-3.0 -60,-2.4 -2,-0.9 -24,-0.3 -0.497 37.4 160.8 -70.2 117.3 17.1 8.3 8.9 112 164 A T E + 0 0 51 -26,-2.1 2,-0.3 -2,-0.4 -25,-0.2 0.626 69.0 22.1-107.7 -23.7 16.2 10.7 6.1 113 165 A E E + I 0 86A 120 -27,-1.9 -27,-3.3 2,-0.0 -1,-0.3 -0.996 66.3 168.7-146.0 145.4 17.0 14.0 7.8 114 166 A S E - 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