==== 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/HYDROLASE INHIBITOR 08-SEP-11 3TPP . 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 . 375 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16450.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 256 68.3 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 . 111 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.3 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 10.4 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 . 5 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 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 6 1 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 0 135 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 148.7 41.3 44.1 34.5 2 -3 A G > - 0 0 43 1,-0.1 3,-1.6 2,-0.1 4,-0.1 -0.228 360.0-109.7 -69.4 161.8 39.4 41.1 33.0 3 -2 A S T 3 S+ 0 0 114 1,-0.3 3,-0.4 2,-0.1 -1,-0.1 0.802 118.0 50.9 -65.4 -27.6 41.3 38.0 32.0 4 -1 A F T >> S+ 0 0 54 1,-0.2 3,-2.5 169,-0.2 4,-0.6 0.209 72.2 122.2 -92.6 16.8 40.9 38.6 28.3 5 0 A V G X4 + 0 0 72 -3,-1.6 3,-1.0 1,-0.3 -1,-0.2 0.782 64.9 63.1 -47.7 -39.4 42.1 42.2 28.4 6 1 A E G 34 S+ 0 0 166 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.696 102.7 49.7 -70.6 -9.7 44.9 41.6 25.9 7 2 A M G X4 S+ 0 0 22 -3,-2.5 3,-1.2 160,-0.0 161,-0.6 0.527 85.4 108.6 -98.2 -8.1 42.4 40.8 23.2 8 3 A V T << S+ 0 0 36 -3,-1.0 159,-0.1 -4,-0.6 -3,-0.0 -0.431 87.7 11.8 -67.5 138.5 40.3 44.0 23.8 9 4 A D T 3 S+ 0 0 113 -2,-0.1 -1,-0.2 149,-0.1 158,-0.2 0.800 84.0 134.8 66.3 32.6 40.6 46.6 21.0 10 5 A N < + 0 0 12 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.406 49.8 80.2 -89.1 0.3 42.3 44.1 18.7 11 6 A L E -AB 21 166A 2 155,-2.5 155,-1.0 10,-0.1 2,-0.3 -0.857 54.8-177.4-107.9 151.7 40.2 45.1 15.7 12 7 A R E -AB 20 165A 101 8,-2.2 8,-2.9 -2,-0.4 2,-0.3 -0.895 4.6-174.2-133.8 162.5 40.7 48.1 13.4 13 8 A G - 0 0 11 151,-1.5 2,-0.7 -2,-0.3 6,-0.1 -0.960 17.9-139.5-154.9 147.5 38.7 49.4 10.3 14 9 A K S S- 0 0 19 4,-0.5 3,-0.5 104,-0.4 151,-0.0 -0.920 80.1 -28.1-120.1 105.4 39.5 52.4 8.0 15 10 A S S S- 0 0 78 -2,-0.7 289,-0.2 1,-0.2 -1,-0.2 0.874 116.0 -59.8 64.6 41.1 36.5 54.4 7.0 16 11 A G S S+ 0 0 25 1,-0.1 -1,-0.2 2,-0.1 3,-0.1 0.817 100.0 127.4 60.0 32.4 34.0 51.7 7.4 17 12 A Q S S- 0 0 64 -3,-0.5 103,-0.1 1,-0.4 -1,-0.1 0.081 80.6 -50.3-114.1 21.8 35.5 49.3 4.8 18 13 A G - 0 0 20 101,-0.0 -4,-0.5 2,-0.0 2,-0.4 -0.092 53.6-102.0 124.4 145.8 35.7 46.2 7.0 19 14 A Y - 0 0 10 204,-0.3 17,-2.8 17,-0.3 2,-0.3 -0.810 43.2-177.7-100.0 129.3 37.0 45.2 10.4 20 15 A Y E -AC 12 35A 26 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.3 -0.927 18.3-153.0-132.6 160.4 40.3 43.3 10.5 21 16 A V E -AC 11 34A 2 13,-2.7 13,-3.1 -2,-0.3 2,-0.4 -0.888 31.6-105.2-123.2 153.2 42.7 41.7 13.0 22 17 A E E - C 0 33A 77 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.668 37.8-175.8 -82.8 134.4 46.5 41.2 12.8 23 18 A M E - C 0 32A 0 9,-2.5 9,-2.8 -2,-0.4 2,-0.5 -0.995 16.1-145.0-129.4 139.8 47.6 37.6 12.0 24 19 A T E -DC 91 31A 27 67,-3.0 67,-2.4 -2,-0.4 2,-0.4 -0.908 20.7-173.5-112.0 122.4 51.2 36.4 11.8 25 20 A V E > -DC 90 30A 0 5,-3.4 5,-1.7 -2,-0.5 65,-0.2 -0.925 37.3 -6.7-116.4 141.3 52.0 33.7 9.2 26 21 A G T 5S- 0 0 12 63,-2.5 4,-0.2 -2,-0.4 36,-0.1 -0.006 85.1 -42.7 83.4-179.8 55.1 31.6 8.5 27 22 A S T 5S+ 0 0 47 2,-0.2 36,-2.9 3,-0.0 37,-0.3 -0.967 125.3 28.8-143.1 125.9 58.6 31.6 9.7 28 23 A P T 5S- 0 0 88 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.591 121.9 -92.3 -64.7 172.7 60.2 34.0 10.1 29 24 A P T 5 - 0 0 99 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.266 38.9-173.3 -74.7 141.4 57.0 35.9 10.9 30 25 A Q E < -C 25 0A 26 -5,-1.7 -5,-3.4 -4,-0.2 2,-0.4 -0.950 13.6-159.1-124.4 117.5 55.0 37.8 8.3 31 26 A T E +C 24 0A 62 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.763 14.9 175.2-101.1 136.4 52.1 39.8 9.9 32 27 A L E -C 23 0A 4 -9,-2.8 -9,-2.5 -2,-0.4 2,-0.5 -0.925 35.2-109.1-133.5 159.3 49.2 40.9 7.8 33 28 A N E -C 22 0A 33 -2,-0.3 88,-3.5 -11,-0.2 89,-0.6 -0.817 38.5-166.0 -92.1 122.2 45.8 42.6 8.4 34 29 A I E -Ce 21 122A 0 -13,-3.1 -13,-2.7 -2,-0.5 89,-0.3 -0.943 18.6-125.9-122.6 125.9 43.0 40.1 8.0 35 30 A L E -Ce 20 123A 14 87,-3.1 89,-3.4 -2,-0.5 2,-0.6 -0.418 24.0-129.8 -68.2 135.0 39.3 40.9 7.6 36 31 A V E + e 0 124A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.780 33.6 176.8 -87.3 117.7 37.1 39.1 10.1 37 32 A D E > + e 0 125A 8 87,-2.4 89,-2.8 -2,-0.6 3,-1.0 -0.878 25.4 177.3-132.2 103.3 34.2 37.3 8.2 38 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.495 79.1 73.1 -77.6 6.0 31.7 35.1 9.8 39 34 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.279 100.8 31.8-102.3 9.5 30.0 34.7 6.4 40 35 A S < - 0 0 10 -3,-1.0 87,-2.7 84,-0.1 92,-0.1 -0.910 64.1-138.6-153.4 179.3 32.5 32.4 4.8 41 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.279 63.3 98.9-135.5 11.8 34.9 29.7 5.8 42 37 A N - 0 0 6 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.862 55.5-147.6-104.6 139.5 38.3 30.1 3.9 43 38 A F E +F 124 0A 10 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.910 34.4 164.1 -97.9 123.7 41.4 31.8 5.3 44 39 A A E -Fg 123 105A 0 79,-2.4 79,-2.8 -2,-0.6 2,-0.4 -0.997 19.9-163.5-147.2 145.1 43.1 33.5 2.4 45 40 A V E -Fg 122 106A 0 60,-2.7 62,-3.1 -2,-0.3 77,-0.3 -0.991 33.3-102.8-131.7 140.5 45.8 36.1 2.1 46 41 A G E + g 0 107A 0 75,-3.3 11,-3.1 -2,-0.4 62,-0.2 -0.375 40.1 176.9 -52.4 135.8 47.0 38.4 -0.7 47 42 A A + 0 0 13 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.081 55.9 46.1-138.8 22.7 50.2 36.7 -1.9 48 43 A A S S- 0 0 30 59,-0.2 -1,-0.1 10,-0.1 9,-0.1 -0.960 98.8 -74.2-157.9 154.6 51.3 38.9 -4.9 49 44 A P + 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.098 50.3 171.4 -54.0 143.9 51.6 42.6 -5.4 50 45 A H > - 0 0 58 3,-0.4 3,-2.1 -4,-0.1 59,-0.0 -0.984 41.4-121.4-151.5 141.8 48.4 44.5 -5.9 51 46 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.788 114.3 49.7 -61.1 -20.7 47.9 48.3 -6.0 52 47 A F T 3 S+ 0 0 78 64,-0.1 2,-0.5 -3,-0.0 67,-0.3 0.493 96.9 85.7 -90.7 -5.0 45.5 48.2 -3.0 53 48 A L < - 0 0 18 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.892 46.8-176.9-104.4 124.4 47.8 46.1 -0.8 54 49 A H S S+ 0 0 139 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.830 82.1 18.9 -75.7 -40.1 50.6 47.6 1.4 55 50 A R - 0 0 141 -22,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.921 68.4-176.2-127.2 153.7 51.8 44.1 2.5 56 51 A Y - 0 0 73 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.978 36.3 -92.8-146.4 163.3 51.4 40.6 1.0 57 52 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 -31,-0.0 -0.578 30.5-158.5 -79.6 129.9 52.4 37.0 2.0 58 53 A Q > - 0 0 65 -2,-0.4 3,-1.5 1,-0.2 4,-0.4 -0.844 6.9-173.1-110.4 94.5 55.7 35.9 0.5 59 54 A R G > S+ 0 0 69 -2,-0.8 3,-1.5 1,-0.3 6,-0.3 0.782 79.0 63.8 -58.0 -36.5 55.6 32.1 0.5 60 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.779 100.0 54.0 -63.6 -24.7 59.2 31.7 -0.6 61 56 A L G < S+ 0 0 94 -3,-1.5 2,-0.7 1,-0.0 -1,-0.3 0.516 91.6 84.4 -84.9 -0.8 60.4 33.4 2.6 62 57 A S X - 0 0 8 -3,-1.5 3,-1.1 -4,-0.4 -36,-0.1 -0.833 57.0-167.8-105.4 118.4 58.6 31.1 4.9 63 58 A S T 3 S+ 0 0 102 -36,-2.9 -1,-0.1 -2,-0.7 -4,-0.0 0.723 87.0 55.2 -76.4 -13.1 60.5 27.9 5.6 64 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.448 78.0 118.9 -99.6 2.3 57.4 26.2 7.2 65 60 A Y < - 0 0 42 -3,-1.1 2,-0.5 -6,-0.3 23,-0.2 -0.467 45.8-163.2 -71.2 133.2 55.1 26.7 4.2 66 61 A R E -H 87 0A 149 21,-2.7 21,-2.4 -2,-0.2 2,-0.4 -0.976 13.9-133.0-117.1 132.9 53.8 23.4 2.8 67 62 A D E -H 86 0A 98 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.648 9.5-164.1 -87.1 125.4 52.2 23.3 -0.7 68 63 A L E - 0 0 80 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.510 33.5-131.9 -86.0 2.2 49.0 21.3 -1.0 69 64 A R E S+ 0 0 219 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.892 70.8 107.4 54.1 47.8 49.4 21.2 -4.9 70 65 A K E - 0 0 102 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.963 60.7-139.2-153.5 133.3 45.8 22.3 -5.4 71 66 A G E -H 84 0A 33 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.517 17.5-159.1 -86.2 167.3 44.3 25.6 -6.6 72 67 A V E -H 83 0A 10 11,-2.2 11,-2.5 -2,-0.1 2,-0.4 -0.997 9.3-166.1-147.2 146.9 41.1 27.3 -5.1 73 68 A Y E -H 82 0A 138 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 6.4-171.2-131.5 132.0 38.6 29.8 -6.3 74 69 A V E -H 81 0A 8 7,-2.7 7,-1.9 -2,-0.4 2,-0.3 -0.950 1.4-170.5-130.5 118.2 36.1 31.6 -4.0 75 70 A P E -H 80 0A 67 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.801 9.6-172.6 -98.0 142.3 33.3 33.8 -5.3 76 71 A Y - 0 0 51 3,-3.0 3,-0.2 -2,-0.3 -36,-0.0 -0.644 46.6 -92.3-118.6-178.3 31.3 35.9 -2.8 77 72 A T S S+ 0 0 108 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.927 125.4 32.2 -60.3 -40.5 28.2 38.0 -3.1 78 73 A Q S S- 0 0 132 -3,-0.0 -1,-0.3 35,-0.0 34,-0.0 -0.982 125.8 -19.6-114.8 119.8 30.7 40.8 -3.8 79 74 A G - 0 0 19 -2,-0.5 -3,-3.0 -3,-0.2 2,-0.3 0.025 58.5-137.0 81.4 171.6 34.0 40.0 -5.5 80 75 A A E -HI 75 111A 10 31,-1.6 31,-2.8 -5,-0.3 2,-0.3 -0.967 11.2-164.0-161.7 158.5 36.0 36.8 -6.1 81 76 A W E -HI 74 110A 2 -7,-1.9 -7,-2.7 -2,-0.3 2,-0.3 -0.980 6.6-151.9-148.6 161.5 39.5 35.5 -5.9 82 77 A A E +HI 73 109A 35 27,-2.8 26,-2.1 -2,-0.3 27,-1.8 -0.979 30.2 132.0-130.3 154.8 41.7 32.6 -7.1 83 78 A G E -HI 72 107A 5 -11,-2.5 -11,-2.2 -2,-0.3 2,-0.4 -0.850 47.9 -72.1-176.5-167.5 44.9 31.2 -5.5 84 79 A E E -HI 71 106A 77 22,-1.9 22,-3.0 -2,-0.3 2,-0.2 -0.970 36.8-129.5-117.2 140.0 46.9 28.3 -4.4 85 80 A L E + I 0 105A 5 -15,-3.0 -17,-2.1 -2,-0.4 -16,-0.5 -0.592 41.8 132.0 -89.3 146.2 46.3 26.1 -1.3 86 81 A G E -HI 67 104A 0 18,-1.7 18,-2.8 -19,-0.3 2,-0.4 -0.917 43.8-110.0-165.7-173.8 49.0 25.2 1.3 87 82 A T E +HI 66 103A 18 -21,-2.4 -21,-2.7 -2,-0.3 2,-0.3 -0.977 33.4 160.7-130.3 154.8 49.5 25.2 5.1 88 83 A D E - I 0 102A 0 14,-1.8 14,-2.5 -2,-0.4 2,-0.2 -0.963 45.9 -79.1-160.1 169.8 51.7 27.3 7.4 89 84 A L E - I 0 101A 59 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.554 48.8-174.1 -76.2 137.2 52.1 28.3 11.0 90 85 A V E +DI 25 100A 1 10,-2.6 10,-2.5 -2,-0.2 2,-0.3 -0.997 11.0 170.6-136.9 135.6 49.6 31.0 12.1 91 86 A S E -D 24 0A 31 -67,-2.4 -67,-3.0 -2,-0.4 8,-0.1 -0.893 27.8-139.3-136.4 162.3 49.3 33.0 15.3 92 87 A I > - 0 0 6 4,-0.6 3,-2.3 6,-0.5 6,-0.2 -0.946 14.5-158.3-121.9 105.0 47.1 36.0 16.3 93 88 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.856 94.9 36.1 -64.6 -29.3 49.4 38.3 18.4 94 89 A H T 3 S+ 0 0 92 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 0.007 119.0 64.5-105.9 32.8 46.5 40.1 20.1 95 90 A G S < S- 0 0 11 -3,-2.3 74,-0.1 1,-0.3 -89,-0.0 -0.247 104.2 -22.2-124.5-148.3 44.5 36.9 20.1 96 91 A P - 0 0 9 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.224 63.5-114.5 -67.3 153.6 45.0 33.5 21.9 97 92 A N S S+ 0 0 170 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.460 82.3 94.3 -91.0 74.6 48.5 32.6 23.0 98 93 A V - 0 0 38 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.929 59.8-144.1-151.0 161.2 48.8 29.6 20.7 99 94 A T - 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