==== 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 3TPJ . 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 . 377 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16198.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 67.9 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 . 113 30.0 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 . 3 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 . 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 . 44 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.2 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 4 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 3 3 2 5 1 0 0 0 1 0 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 -4 A R 0 0 131 0, 0.0 2,-0.1 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 105.5 -41.6 -19.9 -33.5 2 -3 A G > - 0 0 42 1,-0.1 3,-1.6 3,-0.0 4,-0.1 -0.313 360.0 -93.7 -75.0 173.4 -39.5 -23.0 -33.0 3 -2 A S T 3 S+ 0 0 117 1,-0.3 3,-0.4 2,-0.1 172,-0.1 0.830 127.8 49.8 -62.7 -30.9 -41.4 -26.2 -32.1 4 -1 A F T >> S+ 0 0 51 1,-0.2 3,-2.3 170,-0.2 4,-0.5 0.158 73.9 123.7 -91.0 18.5 -40.9 -25.6 -28.4 5 0 A V G X4 + 0 0 65 -3,-1.6 3,-1.1 1,-0.3 -1,-0.2 0.781 63.5 62.4 -53.0 -33.9 -42.2 -22.0 -28.6 6 1 A E G 34 S+ 0 0 165 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.635 101.7 52.4 -74.3 -8.7 -45.0 -22.6 -26.0 7 2 A M G X4 S+ 0 0 21 -3,-2.3 3,-1.1 161,-0.0 162,-0.7 0.537 84.1 110.0 -98.1 -8.7 -42.4 -23.4 -23.3 8 3 A V T << S+ 0 0 50 -3,-1.1 160,-0.1 -4,-0.5 -3,-0.0 -0.444 85.8 10.8 -69.0 138.0 -40.4 -20.2 -23.9 9 4 A D T 3 S+ 0 0 84 -2,-0.1 -1,-0.2 149,-0.1 159,-0.2 0.785 83.2 135.5 66.4 32.9 -40.6 -17.6 -21.1 10 5 A N < + 0 0 9 -3,-1.1 12,-0.5 84,-0.1 2,-0.3 0.431 49.5 81.3 -90.1 1.9 -42.3 -20.0 -18.7 11 6 A L E +AB 21 167A 0 156,-2.5 156,-1.1 10,-0.1 2,-0.3 -0.838 50.5 170.9-108.6 147.9 -40.1 -19.0 -15.7 12 7 A R E +AB 20 166A 99 8,-2.0 8,-3.1 -2,-0.3 2,-0.3 -0.901 9.0 143.4-138.8 169.4 -40.5 -16.1 -13.4 13 8 A G E -AB 19 165A 2 152,-1.3 152,-1.9 -2,-0.3 2,-0.4 -0.955 46.0 -97.2 176.2 171.1 -38.8 -15.0 -10.2 14 9 A K > - 0 0 47 4,-0.6 3,-2.5 -2,-0.3 4,-0.4 -0.930 60.5 -85.9-104.2 140.6 -37.5 -12.2 -8.0 15 10 A S T 3 S+ 0 0 48 -2,-0.4 290,-0.1 1,-0.3 212,-0.0 -0.145 112.1 2.9 -45.9 125.6 -33.7 -11.6 -8.2 16 11 A G T 3 S+ 0 0 40 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.483 113.1 88.6 76.6 4.4 -31.8 -13.9 -5.8 17 12 A Q S < S- 0 0 56 -3,-2.5 -2,-0.2 1,-0.2 98,-0.1 0.431 96.5-101.0-115.3 0.6 -35.0 -15.7 -4.7 18 13 A G - 0 0 13 -4,-0.4 -4,-0.6 17,-0.1 2,-0.4 -0.064 30.4 -85.7 101.4 161.9 -35.1 -18.4 -7.3 19 14 A Y E -A 13 0A 9 17,-0.4 17,-3.0 205,-0.3 2,-0.3 -0.871 42.9-166.7-106.4 137.5 -36.8 -19.1 -10.6 20 15 A Y E -AC 12 35A 28 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.903 12.5-156.6-130.2 156.4 -40.2 -20.8 -10.6 21 16 A V E -AC 11 34A 2 13,-2.4 13,-2.8 -2,-0.3 2,-0.4 -0.900 31.3-106.6-123.1 149.6 -42.6 -22.5 -13.1 22 17 A E E - C 0 33A 74 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.638 37.6-175.7 -78.5 132.7 -46.4 -23.0 -12.8 23 18 A M E - C 0 32A 0 9,-2.6 9,-2.8 -2,-0.4 2,-0.6 -0.994 16.4-144.8-128.8 140.0 -47.5 -26.6 -12.0 24 19 A T E -DC 91 31A 27 67,-3.1 67,-2.4 -2,-0.4 2,-0.4 -0.918 20.9-172.5-110.1 120.8 -51.0 -27.8 -11.9 25 20 A V E > -DC 90 30A 0 5,-3.2 5,-1.8 -2,-0.6 65,-0.2 -0.894 37.7 -10.6-116.7 141.2 -51.8 -30.5 -9.3 26 21 A G T 5S- 0 0 11 63,-2.5 4,-0.2 -2,-0.4 36,-0.1 0.030 85.4 -42.0 76.2-174.7 -54.8 -32.6 -8.6 27 22 A S T 5S+ 0 0 46 2,-0.2 36,-2.9 3,-0.0 37,-0.4 -0.978 124.5 30.7-146.5 122.8 -58.4 -32.6 -9.7 28 23 A P T 5S- 0 0 89 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.636 121.9 -91.2 -59.9 166.9 -60.1 -30.2 -10.0 29 24 A P T 5 - 0 0 100 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.238 40.0-173.5 -65.6 136.2 -56.9 -28.2 -10.9 30 25 A Q E < -C 25 0A 25 -5,-1.8 -5,-3.2 -4,-0.2 2,-0.4 -0.957 12.6-160.5-123.4 111.2 -54.8 -26.4 -8.3 31 26 A T E +C 24 0A 62 -2,-0.5 2,-0.3 -7,-0.3 -7,-0.2 -0.776 14.1 175.2 -97.4 133.3 -52.0 -24.4 -9.9 32 27 A L E -C 23 0A 3 -9,-2.8 -9,-2.6 -2,-0.4 2,-0.5 -0.922 35.3-110.1-132.0 156.0 -49.0 -23.4 -7.8 33 28 A N E -C 22 0A 26 -2,-0.3 88,-3.4 -11,-0.2 89,-0.7 -0.808 39.0-162.8 -87.8 126.1 -45.7 -21.6 -8.4 34 29 A I E -Ce 21 122A 0 -13,-2.8 -13,-2.4 -2,-0.5 89,-0.3 -0.941 18.1-125.1-124.9 121.9 -42.8 -24.1 -8.1 35 30 A L E -Ce 20 123A 14 87,-2.9 89,-3.3 -2,-0.5 2,-0.7 -0.393 24.2-132.8 -60.8 128.3 -39.1 -23.4 -7.6 36 31 A V E + e 0 124A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.788 32.9 177.6 -86.6 114.7 -37.0 -25.1 -10.2 37 32 A D E > + e 0 125A 10 87,-2.4 89,-2.5 -2,-0.7 3,-1.1 -0.883 25.2 177.2-129.3 101.0 -34.2 -26.8 -8.3 38 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.512 80.5 69.8 -79.6 0.4 -31.5 -28.9 -10.0 39 34 A G T 3 S+ 0 0 12 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.302 101.1 38.3 -99.9 10.6 -29.8 -29.4 -6.7 40 35 A S < - 0 0 12 -3,-1.1 87,-3.0 84,-0.2 92,-0.1 -0.911 63.1-141.9-150.3 177.9 -32.5 -31.6 -5.0 41 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.281 62.3 97.2-136.4 9.6 -34.8 -34.5 -6.0 42 37 A N - 0 0 7 98,-0.1 83,-1.4 89,-0.1 2,-0.6 -0.866 56.7-145.9-103.0 140.5 -38.1 -34.0 -4.1 43 38 A F E +F 124 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.922 37.0 164.5 -97.6 117.9 -41.3 -32.5 -5.5 44 39 A A E -Fg 123 105A 0 79,-2.4 79,-3.0 -2,-0.6 2,-0.4 -0.997 18.5-168.0-141.8 142.4 -42.9 -30.7 -2.5 45 40 A V E -Fg 122 106A 0 60,-2.9 62,-3.2 -2,-0.3 77,-0.3 -0.989 34.8-100.6-134.9 140.9 -45.6 -28.1 -2.1 46 41 A G E + g 0 107A 0 75,-3.1 11,-3.1 -2,-0.4 62,-0.2 -0.363 40.4 175.5 -49.8 129.5 -46.9 -25.9 0.7 47 42 A A + 0 0 12 60,-2.5 12,-0.2 9,-0.3 -1,-0.1 0.140 57.1 44.4-134.7 16.9 -50.0 -27.7 1.9 48 43 A A S S- 0 0 29 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.969 98.7 -74.5-154.3 156.3 -51.1 -25.6 4.9 49 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.213 50.0 172.6 -56.2 141.8 -51.4 -21.9 5.6 50 45 A H > - 0 0 51 3,-0.4 3,-2.0 -4,-0.1 59,-0.0 -0.978 42.5-118.6-146.9 143.8 -48.1 -20.0 6.1 51 46 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.761 115.8 46.6 -57.1 -24.6 -47.6 -16.2 6.4 52 47 A F T 3 S+ 0 0 88 64,-0.1 2,-0.5 65,-0.0 67,-0.3 0.370 95.4 90.3 -97.7 2.8 -45.4 -16.2 3.2 53 48 A L < - 0 0 21 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.902 49.3-171.6-105.1 124.2 -47.7 -18.4 1.1 54 49 A H S S+ 0 0 162 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.827 81.4 1.6 -75.9 -37.5 -50.5 -16.8 -1.1 55 50 A R - 0 0 58 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.956 67.1-167.0-145.0 166.6 -51.8 -20.2 -1.8 56 51 A Y - 0 0 73 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.3 -0.963 36.0 -83.3-150.4 161.8 -51.2 -23.8 -1.0 57 52 A Y - 0 0 1 -11,-3.1 2,-0.7 -2,-0.3 -31,-0.0 -0.550 33.6-159.2 -71.4 127.5 -52.2 -27.3 -2.0 58 53 A Q > - 0 0 68 -2,-0.3 3,-1.5 1,-0.2 4,-0.4 -0.850 7.2-173.9-111.6 94.7 -55.5 -28.5 -0.5 59 54 A R G > S+ 0 0 52 -2,-0.7 3,-1.5 1,-0.3 6,-0.3 0.804 79.5 63.5 -58.8 -34.3 -55.4 -32.3 -0.6 60 55 A Q G 3 S+ 0 0 149 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.761 101.2 52.9 -67.6 -19.9 -59.0 -32.7 0.6 61 56 A L G < S+ 0 0 94 -3,-1.5 2,-0.7 1,-0.1 -1,-0.3 0.513 91.6 86.7 -90.4 -6.4 -60.2 -30.9 -2.5 62 57 A S X - 0 0 8 -3,-1.5 3,-1.2 -4,-0.4 -36,-0.1 -0.837 56.5-168.4 -99.4 112.0 -58.3 -33.2 -4.9 63 58 A S T 3 S+ 0 0 102 -36,-2.9 -1,-0.1 -2,-0.7 -4,-0.0 0.738 88.0 53.2 -68.3 -19.9 -60.3 -36.3 -5.8 64 59 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.411 78.8 119.2 -98.3 -2.2 -57.2 -38.0 -7.3 65 60 A Y < - 0 0 40 -3,-1.2 2,-0.5 -6,-0.3 23,-0.2 -0.452 45.3-164.0 -66.8 132.4 -54.9 -37.5 -4.3 66 61 A R E -H 87 0A 153 21,-2.7 21,-2.5 -2,-0.2 2,-0.3 -0.979 14.2-135.1-122.3 121.2 -53.6 -40.8 -2.9 67 62 A D E -H 86 0A 98 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.555 9.6-163.9 -74.1 129.4 -52.1 -40.9 0.6 68 63 A L E - 0 0 80 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.449 32.4-132.3 -90.9 -3.6 -48.8 -42.9 0.9 69 64 A R E + 0 0 153 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.908 68.2 111.6 55.9 49.0 -49.1 -43.0 4.7 70 65 A K E - 0 0 84 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.971 60.0-135.0-153.7 132.6 -45.5 -41.9 5.2 71 66 A G E -H 84 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.447 18.4-159.5 -82.6 163.6 -44.0 -38.7 6.6 72 67 A V E -H 83 0A 10 11,-2.2 11,-2.6 34,-0.1 2,-0.4 -0.996 8.2-170.6-147.8 142.5 -41.0 -37.0 4.9 73 68 A Y E -H 82 0A 141 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -1.000 3.7-171.3-134.4 130.7 -38.4 -34.5 6.2 74 69 A V E -H 81 0A 10 7,-2.4 7,-2.0 -2,-0.4 2,-0.5 -0.970 6.3-163.4-128.7 118.7 -35.9 -32.6 4.1 75 70 A P E -H 80 0A 73 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.846 13.1-170.3 -91.4 131.6 -33.1 -30.5 5.5 76 71 A Y - 0 0 56 3,-4.2 -36,-0.0 -2,-0.5 37,-0.0 -0.406 54.4 -63.9-102.1-170.8 -31.5 -28.0 2.9 77 72 A T S S- 0 0 120 1,-0.2 3,-0.1 -2,-0.2 0, 0.0 0.840 124.7 -25.0 -46.8 -40.0 -28.3 -26.0 3.4 78 73 A Q S S+ 0 0 111 34,-0.1 2,-0.2 1,-0.1 -1,-0.2 0.413 125.2 82.0-145.8 -14.5 -30.1 -24.1 6.3 79 74 A G - 0 0 11 34,-0.1 -3,-4.2 -4,-0.0 2,-0.3 -0.589 54.3-175.8 -86.2 154.3 -33.9 -24.4 5.6 80 75 A A E -HI 75 111A 14 31,-2.1 31,-3.0 -5,-0.3 2,-0.3 -0.990 6.2-172.9-145.1 152.4 -35.9 -27.5 6.5 81 76 A W E -HI 74 110A 2 -7,-2.0 -7,-2.4 -2,-0.3 2,-0.3 -0.980 8.8-153.3-142.5 158.8 -39.5 -28.7 6.0 82 77 A A E +HI 73 109A 33 27,-2.9 26,-2.1 -2,-0.3 27,-1.8 -0.960 29.8 131.3-129.0 150.7 -41.6 -31.6 7.2 83 78 A G E -HI 72 107A 8 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.4 -0.876 46.0 -76.7-170.2-161.4 -44.6 -33.1 5.5 84 79 A E E -HI 71 106A 81 22,-1.8 22,-3.1 -2,-0.3 2,-0.3 -0.974 34.8-128.6-130.9 136.4 -46.6 -36.1 4.2 85 80 A L E + I 0 105A 3 -15,-3.2 -17,-2.3 -2,-0.4 -16,-0.5 -0.615 41.0 133.0 -89.4 143.0 -46.1 -38.2 1.1 86 81 A G E -HI 67 104A 0 18,-1.9 18,-2.8 -2,-0.3 2,-0.3 -0.919 43.1-111.3-159.1-173.5 -48.8 -39.0 -1.5 87 82 A T E +HI 66 103A 19 -21,-2.5 -21,-2.7 -2,-0.3 2,-0.3 -0.952 33.6 159.4-128.1 154.6 -49.4 -39.1 -5.2 88 83 A D E - 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