==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-DEC-09 3L3A . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR A.M.OLLAND,R.CHOPRA . 365 5 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15437.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 31.0 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 . 1 0.3 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 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.4 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 . 2 4 3 2 2 5 0 1 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 60 A S 0 0 75 0, 0.0 4,-0.4 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 146.9 13.9 -6.4 -13.0 2 61 A F >> + 0 0 70 1,-0.2 3,-1.4 2,-0.2 4,-1.1 0.839 360.0 66.8 -70.3 -32.1 14.2 -3.7 -10.3 3 62 A V T 34 S+ 0 0 111 1,-0.3 3,-0.4 2,-0.2 -1,-0.2 0.855 98.4 51.8 -52.6 -37.9 10.9 -2.3 -11.6 4 63 A E T 34 S+ 0 0 136 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.2 0.630 106.6 54.7 -78.9 -11.8 9.1 -5.4 -10.3 5 64 A M T X4 S+ 0 0 8 -3,-1.4 3,-1.7 -4,-0.4 166,-0.6 0.635 80.8 112.4 -90.9 -17.5 10.8 -5.0 -6.9 6 65 A V T 3< S+ 0 0 58 -4,-1.1 164,-0.1 -3,-0.4 -3,-0.0 -0.328 88.4 7.0 -60.7 135.0 9.5 -1.4 -6.4 7 66 A D T 3 S+ 0 0 78 149,-0.1 -1,-0.3 1,-0.1 163,-0.2 0.739 82.8 138.5 65.5 26.2 6.9 -1.2 -3.6 8 67 A N < + 0 0 16 -3,-1.7 12,-0.6 84,-0.1 2,-0.4 0.347 53.2 81.6 -81.0 8.5 7.5 -4.8 -2.6 9 68 A L E +AB 19 169A 0 160,-2.2 160,-1.2 10,-0.1 2,-0.3 -0.915 51.8 165.8-116.4 143.8 7.3 -3.6 1.1 10 69 A R E +AB 18 168A 100 8,-2.3 8,-3.9 -2,-0.4 2,-0.3 -0.936 7.5 142.0-141.9 165.6 4.3 -2.9 3.2 11 70 A G E -AB 17 167A 4 156,-1.3 156,-2.7 -2,-0.3 2,-0.4 -0.971 45.2 -92.9 178.5 176.8 3.6 -2.4 6.9 12 71 A K E > - B 0 166A 51 4,-0.6 3,-3.1 -2,-0.3 4,-0.5 -0.907 58.9 -86.0-107.5 142.8 1.8 -0.6 9.6 13 72 A S T 3 S+ 0 0 10 152,-3.0 152,-0.1 -2,-0.4 153,-0.0 -0.211 114.9 3.4 -50.9 117.7 3.3 2.5 11.2 14 73 A G T 3 S+ 0 0 28 215,-0.1 -1,-0.3 150,-0.1 215,-0.2 0.447 114.6 86.8 86.6 0.4 5.6 1.4 14.0 15 74 A Q S < S- 0 0 32 -3,-3.1 -2,-0.2 1,-0.3 98,-0.1 0.363 95.4-109.8-116.3 3.8 5.1 -2.2 13.3 16 75 A G - 0 0 17 -4,-0.5 -4,-0.6 -5,-0.1 2,-0.4 -0.083 27.8 -78.2 98.0 167.9 7.8 -2.6 10.7 17 76 A Y E -A 11 0A 8 209,-0.3 17,-2.8 17,-0.3 2,-0.3 -0.864 44.2-166.9-104.0 142.4 8.0 -3.2 6.9 18 77 A Y E -AC 10 33A 30 -8,-3.9 -8,-2.3 -2,-0.4 2,-0.4 -0.954 12.8-152.2-131.0 151.8 7.5 -6.6 5.5 19 78 A V E -AC 9 32A 1 13,-2.2 13,-3.0 -2,-0.3 2,-0.4 -0.881 31.1-110.8-112.8 147.7 8.1 -8.2 2.1 20 79 A E E + C 0 31A 68 -12,-0.6 72,-0.5 -2,-0.4 2,-0.3 -0.663 44.4 173.5 -76.7 134.0 6.1 -11.1 0.9 21 80 A M E - C 0 30A 0 9,-3.5 9,-3.1 -2,-0.4 2,-0.4 -0.933 23.3-139.1-133.3 159.5 8.1 -14.4 0.8 22 81 A T E -DC 89 29A 19 67,-2.7 67,-2.2 -2,-0.3 2,-0.4 -0.963 15.5-167.7-116.9 144.1 7.3 -18.0 0.1 23 82 A V E > -DC 88 28A 1 5,-1.9 5,-2.2 -2,-0.4 65,-0.2 -0.979 47.0 -3.6-127.6 142.4 8.7 -20.9 2.0 24 83 A G T 5S- 0 0 6 63,-2.1 4,-0.2 -2,-0.4 36,-0.1 0.002 91.5 -41.4 77.2 179.0 8.6 -24.6 1.2 25 84 A S T 5S+ 0 0 29 2,-0.2 36,-3.0 1,-0.1 37,-0.3 -0.990 129.6 33.4-133.9 122.1 7.0 -26.6 -1.6 26 85 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.612 120.5 -99.2 -66.6 161.2 4.3 -25.9 -2.5 27 86 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.223 32.1-152.6 -57.0 127.5 5.1 -22.2 -1.7 28 87 A Q E < -C 23 0A 25 -5,-2.2 -5,-1.9 -4,-0.2 2,-0.4 -0.926 17.3-134.9-102.5 116.5 3.7 -21.1 1.6 29 88 A T E +C 22 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.566 34.1 164.3 -75.7 126.4 3.0 -17.4 1.4 30 89 A L E -C 21 0A 3 -9,-3.1 -9,-3.5 -2,-0.4 2,-0.5 -0.988 36.3-128.4-138.6 148.8 4.2 -15.4 4.4 31 90 A N E -C 20 0A 14 -2,-0.3 88,-3.5 -11,-0.2 89,-1.1 -0.863 31.6-161.2 -93.1 129.4 4.8 -11.7 5.2 32 91 A I E -Ce 19 120A 0 -13,-3.0 -13,-2.2 -2,-0.5 89,-0.3 -0.948 19.1-121.2-124.8 122.5 8.3 -11.2 6.6 33 92 A L E -Ce 18 121A 12 87,-3.3 89,-3.5 -2,-0.5 2,-0.8 -0.351 26.6-131.6 -54.8 126.2 9.7 -8.3 8.6 34 93 A V E - e 0 122A 2 -17,-2.8 2,-0.6 87,-0.2 -17,-0.3 -0.776 34.5-179.3 -84.8 112.1 12.7 -6.8 6.8 35 94 A D E > + e 0 123A 16 87,-2.7 89,-3.5 -2,-0.8 3,-0.9 -0.873 28.4 172.9-127.6 100.6 15.2 -6.6 9.6 36 95 A T T 3 S+ 0 0 0 -2,-0.6 160,-0.5 1,-0.2 188,-0.2 0.432 81.6 67.7 -80.4 1.3 18.7 -5.2 9.1 37 96 A G T 3 S+ 0 0 11 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.341 103.8 37.9-103.7 4.1 19.2 -5.4 12.8 38 97 A S < - 0 0 32 -3,-0.9 87,-3.4 84,-0.2 92,-0.1 -0.889 63.1-146.2-144.7 177.2 19.2 -9.1 13.1 39 98 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.329 60.1 100.3-134.7 3.3 20.4 -12.1 11.1 40 99 A N - 0 0 13 98,-0.1 83,-2.1 89,-0.1 2,-1.0 -0.777 60.9-140.9 -96.9 138.6 18.0 -15.0 11.5 41 100 A F E +F 122 0A 6 -2,-0.4 62,-3.1 81,-0.2 2,-0.5 -0.872 41.4 167.9 -87.7 102.1 15.3 -16.0 9.0 42 101 A A E +Fg 121 103A 2 79,-2.3 79,-3.7 -2,-1.0 2,-0.4 -0.980 11.3 177.5-126.7 122.2 12.7 -16.9 11.7 43 102 A V E -Fg 120 104A 0 60,-2.3 62,-2.3 -2,-0.5 77,-0.3 -0.970 39.2-101.4-127.6 138.0 9.1 -17.5 10.9 44 103 A G E + g 0 105A 0 75,-3.3 11,-3.0 -2,-0.4 62,-0.2 -0.320 39.6 174.8 -49.6 134.4 6.2 -18.5 13.1 45 104 A A + 0 0 9 60,-2.7 12,-0.2 9,-0.2 -1,-0.1 -0.021 58.8 48.0-138.1 29.1 5.7 -22.2 12.6 46 105 A A S S- 0 0 22 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.946 98.5 -75.0-164.2 151.2 3.0 -22.9 15.1 47 106 A P + 0 0 94 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.129 50.2 170.8 -51.0 146.1 -0.4 -21.2 16.1 48 107 A H > - 0 0 33 3,-0.5 3,-1.6 1,-0.1 5,-0.0 -0.944 43.9-116.3-158.0 141.2 -0.2 -17.9 18.0 49 108 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.816 118.3 44.2 -50.0 -35.9 -3.0 -15.5 18.9 50 109 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 -3,-0.1 65,-0.4 0.569 100.4 87.5 -85.6 -10.0 -1.3 -12.7 16.8 51 110 A L < + 0 0 16 -3,-1.6 -3,-0.5 1,-0.1 3,-0.1 -0.791 39.7 169.9 -97.2 126.3 -0.6 -15.1 13.9 52 111 A H S S+ 0 0 166 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.589 79.1 28.6-101.2 -17.7 -3.2 -15.7 11.2 53 112 A R + 0 0 86 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.961 69.3 174.1-135.7 153.9 -0.7 -17.6 9.0 54 113 A Y - 0 0 69 -2,-0.3 -9,-0.2 -9,-0.1 2,-0.2 -0.988 38.7 -89.3-160.8 155.5 2.4 -19.7 9.8 55 114 A Y - 0 0 1 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.444 34.3-162.1 -64.7 124.2 5.0 -21.9 8.3 56 115 A Q > - 0 0 59 -2,-0.2 3,-1.3 1,-0.2 4,-0.4 -0.877 6.7-171.8-113.4 99.8 4.0 -25.5 8.2 57 116 A R G > S+ 0 0 36 -2,-0.7 3,-1.9 1,-0.3 6,-0.3 0.864 83.2 59.9 -56.8 -39.3 7.0 -27.7 7.7 58 117 A Q G 3 S+ 0 0 141 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.695 100.3 56.3 -68.7 -19.6 4.9 -30.9 7.3 59 118 A L G < S+ 0 0 85 -3,-1.3 2,-0.6 1,-0.0 -1,-0.3 0.559 93.0 88.8 -81.7 -10.7 3.2 -29.3 4.2 60 119 A S X - 0 0 11 -3,-1.9 3,-1.0 -4,-0.4 -36,-0.1 -0.811 55.9-168.4-100.5 117.4 6.6 -28.8 2.6 61 120 A S T 3 S+ 0 0 102 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.669 92.6 49.0 -71.2 -16.8 8.1 -31.5 0.5 62 121 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.314 81.5 119.9-110.1 5.1 11.4 -29.7 0.5 63 122 A Y < - 0 0 47 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.508 41.8-167.5 -71.7 136.9 11.7 -29.1 4.2 64 123 A R E -H 85 0A 148 21,-2.5 21,-2.3 -2,-0.2 2,-0.2 -0.982 16.7-133.6-129.4 121.6 14.8 -30.6 6.0 65 124 A D E -H 84 0A 81 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.492 8.2-162.7 -68.8 134.9 15.1 -30.8 9.7 66 125 A L E - 0 0 72 17,-2.4 18,-0.2 2,-0.2 -1,-0.1 0.375 30.4-135.7 -94.6 3.1 18.4 -29.7 11.1 67 126 A R E + 0 0 225 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.921 66.8 118.7 39.2 57.3 17.5 -31.4 14.4 68 127 A K E -H 83 0A 79 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.973 54.1-143.8-151.2 133.7 18.9 -28.3 16.2 69 128 A G E -H 82 0A 51 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.599 6.7-156.9 -98.8 163.2 17.0 -26.0 18.5 70 129 A V E -H 81 0A 7 11,-2.0 11,-2.8 -2,-0.2 2,-0.4 -0.992 4.7-169.0-142.7 132.2 17.3 -22.3 18.9 71 130 A Y E -H 80 0A 126 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.983 3.3-176.1-126.4 130.0 16.4 -20.2 21.9 72 131 A V E +H 79 0A 11 7,-2.6 7,-2.1 -2,-0.4 2,-0.2 -0.792 5.6 172.6-135.6 92.3 16.2 -16.4 21.9 73 132 A P E +H 78 0A 57 0, 0.0 5,-0.2 0, 0.0 3,-0.1 -0.608 5.0 169.0 -89.3 158.8 15.5 -14.4 25.1 74 133 A Y - 0 0 83 3,-1.9 2,-2.0 -2,-0.2 4,-0.1 -0.040 55.4 -94.8-166.7 46.5 15.7 -10.6 25.3 75 134 A T S S+ 0 0 155 1,-0.2 3,-0.0 2,-0.2 -1,-0.0 -0.498 120.1 54.7 76.9 -80.1 14.2 -9.1 28.4 76 135 A Q S S- 0 0 124 -2,-2.0 -1,-0.2 -3,-0.1 2,-0.2 0.875 127.1 -54.7 -52.7 -44.5 10.7 -8.3 27.1 77 136 A G - 0 0 8 -3,-0.1 -3,-1.9 33,-0.1 2,-0.3 -0.652 57.2-117.0-164.2-138.6 10.1 -11.8 26.0 78 137 A K E -HI 73 109A 42 31,-2.2 31,-2.6 -5,-0.2 2,-0.3 -0.984 2.5-136.9-169.1 167.3 11.6 -14.5 23.8 79 138 A W E -HI 72 108A 20 -7,-2.1 -7,-2.6 -2,-0.3 2,-0.4 -0.988 17.4-170.5-138.1 146.3 11.3 -16.8 20.7 80 139 A E E +HI 71 107A 84 27,-2.8 26,-1.7 -2,-0.3 27,-1.7 -0.978 16.7 153.7-134.3 142.8 12.1 -20.4 20.5 81 140 A G E -HI 70 105A 4 -11,-2.8 -11,-2.0 -2,-0.4 2,-0.4 -0.886 40.7-103.8-155.5-175.9 12.3 -22.6 17.5 82 141 A E E -HI 69 104A 89 22,-1.7 22,-2.7 -2,-0.3 2,-0.3 -0.989 37.0-129.9-125.2 131.1 13.6 -25.6 15.6 83 142 A L E +HI 68 103A 1 -15,-3.3 -17,-2.4 -2,-0.4 -15,-0.5 -0.590 42.1 136.2 -85.5 141.9 16.2 -25.1 12.9 84 143 A G E -HI 65 102A 0 18,-1.7 18,-3.2 -2,-0.3 2,-0.3 -0.912 42.2-113.9-159.3-176.3 15.8 -26.5 9.4 85 144 A T E +HI 64 101A 17 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.940 33.1 160.0-127.7 155.5 16.2 -25.5 5.8 86 145 A D E - I 0 100A 0 14,-1.8 14,-2.3 -2,-0.3 2,-0.3 -0.964 46.6 -77.2-160.1 169.8 13.7 -25.1 3.0 87 146 A L E - 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