==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-MAY-11 3RSV . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 364 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16199.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 241 66.2 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 . 108 29.7 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 . 0 0.0 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 . 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 . 39 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 6.0 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 2 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 2 2 2 5 0 1 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 . 1 0 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 -1 A F > 0 0 110 0, 0.0 3,-1.9 0, 0.0 4,-0.4 0.000 360.0 360.0 360.0 8.5 14.3 -27.8 -16.3 2 0 A V T 3 + 0 0 122 1,-0.3 3,-0.4 2,-0.2 171,-0.0 0.677 360.0 68.4 -67.2 -16.3 17.6 -28.9 -17.9 3 1 A E T 3 S+ 0 0 102 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.747 101.9 47.0 -69.1 -23.2 19.6 -26.9 -15.3 4 2 A M S X S+ 0 0 5 -3,-1.9 3,-1.3 165,-0.1 163,-0.6 0.472 83.0 113.5-100.2 -6.6 18.5 -29.3 -12.6 5 3 A V T 3 S+ 0 0 53 -3,-0.4 161,-0.1 -4,-0.4 -3,-0.0 -0.476 87.8 8.8 -69.8 135.6 19.2 -32.6 -14.4 6 4 A D T 3 S+ 0 0 84 -2,-0.2 -1,-0.3 149,-0.1 160,-0.2 0.736 85.1 135.8 67.5 26.2 22.0 -34.6 -12.8 7 5 A N < + 0 0 16 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.362 48.5 84.5 -85.8 5.5 22.1 -32.2 -9.8 8 6 A L E +AB 18 165A 0 157,-2.3 157,-1.4 10,-0.1 2,-0.3 -0.874 51.2 167.9-112.1 144.5 22.4 -35.1 -7.3 9 7 A R E +AB 17 164A 99 8,-1.8 8,-2.9 -2,-0.4 2,-0.3 -0.864 7.5 133.4-140.0 173.3 25.5 -37.0 -6.2 10 8 A G E - B 0 163A 2 153,-0.9 153,-2.7 -2,-0.3 2,-0.4 -0.936 46.1 -94.3 165.2 179.4 26.5 -39.5 -3.5 11 9 A K E > - B 0 162A 68 4,-0.5 3,-2.9 -2,-0.3 151,-0.2 -0.952 59.9 -77.4-120.0 146.1 28.4 -42.7 -2.7 12 10 A S T 3 S+ 0 0 44 149,-2.5 150,-0.0 -2,-0.4 4,-0.0 -0.131 117.9 3.7 -43.3 118.5 26.7 -46.0 -2.6 13 11 A G T 3 S+ 0 0 41 1,-0.0 -1,-0.3 211,-0.0 212,-0.1 0.246 108.4 91.8 88.9 -11.6 24.9 -46.3 0.8 14 12 A Q S < S- 0 0 42 -3,-2.9 -2,-0.1 1,-0.3 102,-0.1 0.105 92.2-110.4-104.3 22.7 25.7 -42.7 2.0 15 13 A G - 0 0 21 -4,-0.1 -4,-0.5 -5,-0.1 2,-0.4 0.104 33.2 -74.2 79.0 169.1 22.5 -41.0 0.6 16 14 A Y - 0 0 12 17,-0.4 17,-3.5 206,-0.4 2,-0.3 -0.890 48.9-166.8-104.0 134.8 21.9 -38.6 -2.2 17 15 A Y E -AC 9 32A 25 -8,-2.9 -8,-1.8 -2,-0.4 2,-0.3 -0.916 12.1-153.9-126.8 151.6 22.8 -34.9 -1.8 18 16 A V E -AC 8 31A 2 13,-2.8 13,-2.9 -2,-0.3 2,-0.4 -0.879 28.9-110.7-116.2 148.0 22.2 -31.6 -3.5 19 17 A E E + C 0 30A 66 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.682 45.2 171.8 -78.1 129.7 24.4 -28.5 -3.5 20 18 A M E - C 0 29A 0 9,-3.5 9,-3.1 -2,-0.4 2,-0.4 -0.896 23.8-140.7-129.6 161.2 22.9 -25.6 -1.5 21 19 A T E -DC 88 28A 18 67,-2.6 67,-2.0 -2,-0.3 2,-0.3 -0.980 14.4-171.8-121.4 145.4 23.9 -22.2 -0.2 22 20 A V E > +DC 87 27A 0 5,-1.8 5,-2.5 -2,-0.4 65,-0.2 -0.972 47.0 2.5-129.3 144.5 23.1 -20.6 3.1 23 21 A G T 5S- 0 0 5 63,-1.9 4,-0.1 -2,-0.3 36,-0.1 0.037 89.3 -46.1 78.0 176.9 23.7 -17.0 4.3 24 22 A S T 5S+ 0 0 27 2,-0.2 36,-2.1 1,-0.1 37,-0.3 -0.996 128.9 32.7-135.4 124.2 25.2 -13.9 2.7 25 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.659 120.7-101.8 -61.0 155.2 27.7 -14.0 1.2 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.257 30.4-154.7 -58.5 130.6 26.6 -17.6 0.1 27 25 A Q E < -C 22 0A 26 -5,-2.5 -5,-1.8 -4,-0.1 2,-0.3 -0.949 17.8-135.3-103.9 118.1 28.2 -20.5 1.9 28 26 A T E +C 21 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.566 31.0 169.7 -75.5 128.8 28.2 -23.7 -0.3 29 27 A L E -C 20 0A 3 -9,-3.1 -9,-3.5 -2,-0.3 2,-0.5 -0.990 33.9-127.1-136.8 147.0 27.1 -26.9 1.4 30 28 A N E -C 19 0A 13 -2,-0.3 88,-3.0 -11,-0.2 89,-0.7 -0.854 33.6-164.1 -90.9 129.7 26.2 -30.4 0.2 31 29 A I E -Ce 18 119A 0 -13,-2.9 -13,-2.8 -2,-0.5 89,-0.3 -0.956 19.2-121.3-130.2 121.8 22.9 -31.5 1.7 32 30 A L E -Ce 17 120A 19 87,-3.0 89,-3.6 -2,-0.5 2,-0.7 -0.341 24.4-133.7 -60.9 130.8 21.3 -34.9 1.9 33 31 A V E + e 0 121A 1 -17,-3.5 2,-0.5 87,-0.2 -17,-0.4 -0.813 32.8 174.7 -90.8 112.5 17.9 -35.1 0.1 34 32 A D E > + e 0 122A 16 87,-2.1 89,-2.7 -2,-0.7 3,-0.9 -0.893 26.8 178.3-130.3 104.6 15.5 -36.8 2.5 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.452 83.0 68.1 -80.7 2.7 11.7 -37.3 1.9 36 34 A G T 3 S+ 0 0 15 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.152 101.1 39.7-108.0 17.2 11.5 -39.1 5.2 37 35 A S < - 0 0 30 -3,-0.9 87,-2.8 84,-0.1 86,-0.1 -0.938 62.9-144.8-152.0 171.8 12.1 -36.2 7.6 38 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.320 60.7 99.2-128.7 6.3 11.1 -32.5 7.7 39 37 A N - 0 0 13 89,-0.1 83,-1.9 98,-0.1 2,-0.8 -0.785 58.4-144.1 -98.0 140.4 14.1 -30.5 9.2 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.912 39.5 167.1 -93.7 107.5 16.6 -28.5 7.3 41 39 A A E +Fg 120 102A 0 79,-2.2 79,-3.2 -2,-0.8 2,-0.3 -0.988 13.7 178.6-133.1 133.6 19.7 -29.1 9.4 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.0 -2,-0.4 77,-0.3 -0.970 37.4 -96.8-134.3 146.5 23.4 -28.5 8.8 43 41 A G E + g 0 104A 1 75,-3.3 11,-3.3 -2,-0.3 62,-0.1 -0.346 36.1 176.4 -53.9 137.9 26.7 -28.9 10.6 44 42 A A + 0 0 15 60,-1.9 12,-0.2 9,-0.2 -1,-0.1 0.163 58.1 56.2-133.2 15.3 27.7 -25.6 12.3 45 43 A A S S- 0 0 38 59,-0.2 2,-2.6 7,-0.1 5,-0.1 -0.963 97.0 -89.2-149.5 154.8 30.9 -26.7 14.1 46 44 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.316 50.8 175.2 -75.5 64.2 34.2 -28.3 13.1 47 45 A H > - 0 0 58 -2,-2.6 3,-2.0 1,-0.1 5,-0.1 -0.481 38.8-121.5 -64.8 133.8 33.3 -31.9 13.5 48 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.801 108.7 54.4 -49.5 -39.6 36.3 -34.1 12.2 49 47 A F T 3 S+ 0 0 72 64,-0.1 65,-0.3 62,-0.0 2,-0.3 0.641 90.3 99.5 -68.4 -19.3 34.2 -35.9 9.6 50 48 A L < - 0 0 24 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.581 55.7-161.2 -88.1 132.8 33.0 -32.7 7.9 51 49 A H S S- 0 0 118 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.752 82.4 -18.8 -67.7 -29.4 34.5 -31.1 4.8 52 50 A R - 0 0 85 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.958 64.3-154.5-170.9 171.3 32.8 -27.8 5.8 53 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.980 34.8 -79.8-159.5 162.0 30.1 -26.3 8.0 54 52 A Y - 0 0 2 -11,-3.3 2,-0.8 -2,-0.3 -31,-0.1 -0.551 36.7-162.1 -72.1 122.0 27.7 -23.4 8.4 55 53 A Q > - 0 0 60 -2,-0.4 3,-1.4 1,-0.2 4,-0.1 -0.868 8.0-175.9-110.2 97.1 29.5 -20.4 9.9 56 54 A R G > S+ 0 0 45 -2,-0.8 3,-2.2 1,-0.3 6,-0.2 0.850 78.1 67.6 -61.9 -35.8 26.9 -18.1 11.3 57 55 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.722 98.6 55.5 -54.4 -23.0 29.4 -15.4 12.3 58 56 A L G < S+ 0 0 98 -3,-1.4 2,-0.6 1,-0.0 -1,-0.3 0.349 90.5 88.5 -94.3 3.1 30.0 -14.9 8.5 59 57 A S X - 0 0 14 -3,-2.2 3,-0.8 1,-0.1 -36,-0.1 -0.910 48.9-171.6-116.6 118.8 26.4 -14.2 7.5 60 58 A S T 3 S+ 0 0 107 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.665 90.1 52.9 -75.8 -17.4 24.7 -10.8 7.6 61 59 A T T 3 S+ 0 0 32 -37,-0.3 2,-0.2 25,-0.1 -1,-0.2 0.350 82.0 118.6-100.9 5.1 21.2 -12.2 6.9 62 60 A Y < - 0 0 52 -3,-0.8 2,-0.4 -6,-0.2 23,-0.2 -0.528 43.0-168.2 -75.3 136.0 21.3 -14.7 9.8 63 61 A R E -H 84 0A 152 21,-2.5 21,-2.3 -2,-0.2 2,-0.4 -0.994 16.4-133.8-127.2 132.0 18.7 -14.3 12.5 64 62 A D E -H 83 0A 85 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.659 9.7-166.4 -82.6 131.9 18.7 -16.2 15.9 65 63 A L E - 0 0 82 17,-1.9 18,-0.2 -2,-0.4 -1,-0.1 0.426 32.9-134.3 -93.9 -2.4 15.5 -17.8 17.0 66 64 A R E + 0 0 228 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.874 66.4 111.4 51.2 46.7 16.9 -18.3 20.5 67 65 A K E -H 82 0A 103 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.995 55.2-140.5-151.5 141.6 15.6 -21.8 20.7 68 66 A G E -H 81 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.513 6.7-154.6-101.0 168.1 17.2 -25.3 20.8 69 67 A V E -H 80 0A 7 11,-2.1 11,-2.4 -2,-0.2 2,-0.5 -0.985 2.3-164.9-146.3 129.9 16.2 -28.6 19.2 70 68 A Y E -H 79 0A 134 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.980 7.7-173.0-118.5 121.7 17.1 -32.1 20.3 71 69 A V E -H 78 0A 21 7,-3.0 7,-1.9 -2,-0.5 2,-0.2 -0.829 2.6-174.3-123.1 91.7 16.6 -34.9 17.8 72 70 A P E -H 77 0A 73 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.569 3.2-170.0 -79.2 149.0 17.0 -38.5 19.0 73 71 A Y - 0 0 179 3,-2.4 3,-0.2 -2,-0.2 -2,-0.0 -0.827 46.0 -90.6-126.7 170.1 16.9 -41.4 16.6 74 72 A T S S+ 0 0 126 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.917 124.2 28.0 -49.0 -43.8 16.8 -45.2 17.3 75 73 A Q S S- 0 0 115 34,-0.1 -1,-0.2 -3,-0.0 33,-0.1 -0.970 127.4 -28.6-121.8 121.9 20.5 -45.0 17.1 76 74 A G - 0 0 12 -2,-0.5 -3,-2.4 -3,-0.2 2,-0.3 -0.197 65.9-128.9 77.2-167.6 22.4 -41.7 18.0 77 75 A K E -HI 72 108A 39 31,-2.1 31,-3.4 -5,-0.2 2,-0.3 -0.980 7.3-139.9-163.5 168.1 21.2 -38.1 17.8 78 76 A W E -HI 71 107A 19 -7,-1.9 -7,-3.0 -2,-0.3 2,-0.3 -0.976 18.2-177.6-135.6 152.9 21.7 -34.6 16.6 79 77 A E E +HI 70 106A 60 27,-2.9 26,-2.2 -2,-0.3 27,-1.7 -0.987 12.1 146.7-141.8 156.2 21.0 -31.4 18.4 80 78 A G E -HI 69 104A 5 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.909 42.1 -77.9-164.0-168.1 21.3 -27.7 17.5 81 79 A E E -HI 68 103A 80 22,-1.9 22,-2.7 -2,-0.3 -13,-0.2 -0.928 40.5-128.0-116.6 131.3 20.2 -24.1 17.6 82 80 A L E +HI 67 102A 3 -15,-3.3 -17,-1.9 -2,-0.4 -15,-0.5 -0.543 43.2 133.4 -83.1 143.1 17.3 -22.8 15.5 83 81 A G E -HI 64 101A 1 18,-1.3 18,-2.8 -19,-0.2 2,-0.3 -0.934 41.2-117.4-163.4-177.8 17.6 -19.7 13.3 84 82 A T E +HI 63 100A 19 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.927 32.6 152.3-130.6 160.2 16.7 -18.5 9.8 85 83 A D E - I 0 99A 0 14,-1.5 14,-2.4 -2,-0.3 2,-0.3 -0.944 49.1 -68.2-169.8 176.1 18.8 -17.3 6.9 86 84 A L E - I 0 98A 48 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.643 49.4-173.0 -85.2 134.1 18.8 -17.0 3.1 87 85 A V E +DI 22 97A 2 10,-2.6 10,-2.3 -2,-0.3 2,-0.3 -0.948 9.1 169.6-130.6 142.6 18.9 -20.3 1.2 88 86 A S E -D 21 0A 31 -67,-2.0 -67,-2.6 -2,-0.4 8,-0.1 -0.982 29.2-135.1-147.7 164.6 19.3 -21.2 -2.5 89 87 A I > - 0 0 9 4,-0.5 3,-1.6 6,-0.4 -69,-0.2 -0.911 13.5-156.7-123.3 98.7 19.9 -24.2 -4.7 90 88 A P T 3 S+ 0 0 55 0, 0.0 2,-0.4 0, 0.0 -1,-0.2 0.835 96.8 39.0 -41.7 -50.1 22.5 -23.3 -7.5 91 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.390 114.8 66.6-100.4 52.6 21.2 -26.1 -9.8 92 90 A G S < S- 0 0 5 -3,-1.6 76,-0.1 -2,-0.4 78,-0.0 -0.667 102.9 -29.8-142.8-159.4 17.6 -25.5 -8.9 93 91 A P - 0 0 21 0, 0.0 2,-1.8 0, 0.0 -4,-0.5 -0.242 64.7-111.0 -62.6 153.7 15.1 -22.6 -9.5 94 92 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.480 80.8 101.4 -88.1 68.9 16.7 -19.1 -9.7 95 93 A V - 0 0 48 -2,-1.8 -6,-0.4 -6,-0.2 2,-0.4 -0.872 58.9-137.5-141.7 170.8 15.2 -17.8 -6.4 96 94 A T - 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