==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-JUN-13 4L7J . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.P.HUESTIS,W.LIU,M.VOLGRAF,H.E.PURKEY,W.WANG,C.YU,P.WU,D.SM . 374 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16414.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.0 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 . 114 30.5 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 . 45 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 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 4 2 3 4 1 0 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 -1 A F >> 0 0 99 0, 0.0 3,-1.9 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 43.3 14.6 -3.4 -11.0 2 0 A V T 34 + 0 0 120 1,-0.3 3,-0.4 2,-0.2 174,-0.0 0.744 360.0 55.2 -62.0 -29.9 11.0 -2.6 -11.8 3 1 A E T 34 S+ 0 0 154 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.616 106.9 53.7 -79.2 -11.8 9.3 -5.7 -10.4 4 2 A M T X4 S+ 0 0 19 -3,-1.9 3,-1.3 165,-0.0 166,-0.6 0.580 81.2 109.1 -95.4 -14.0 10.9 -5.0 -7.0 5 3 A V T 3< S+ 0 0 57 -4,-0.7 164,-0.1 -3,-0.4 -3,-0.0 -0.452 89.2 10.3 -63.7 133.9 9.7 -1.4 -6.7 6 4 A D T 3 S+ 0 0 82 -2,-0.1 -1,-0.3 149,-0.1 163,-0.2 0.758 83.1 136.3 68.9 31.8 7.0 -1.1 -4.0 7 5 A N < + 0 0 15 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.419 51.8 78.8 -90.2 4.9 7.5 -4.6 -2.7 8 6 A L E +AB 18 168A 0 160,-2.5 160,-1.5 10,-0.1 2,-0.3 -0.882 51.2 167.7-115.9 145.4 7.4 -3.5 1.0 9 7 A R E +AB 17 167A 114 8,-2.0 8,-3.2 -2,-0.3 2,-0.3 -0.922 7.8 144.0-139.7 162.5 4.3 -2.7 3.1 10 8 A G E -AB 16 166A 2 156,-1.3 156,-2.6 -2,-0.3 2,-0.4 -0.965 44.7 -95.1-178.8 179.0 3.7 -2.1 6.8 11 9 A K E > - B 0 165A 34 4,-0.5 3,-2.6 -2,-0.3 4,-0.3 -0.924 57.6 -86.8-108.6 139.6 1.8 -0.2 9.5 12 10 A S T 3 S+ 0 0 11 152,-2.7 151,-0.0 -2,-0.4 216,-0.0 -0.156 114.3 8.3 -44.1 122.0 3.3 2.9 11.0 13 11 A G T 3 S+ 0 0 28 215,-0.1 -1,-0.3 214,-0.1 215,-0.2 0.479 113.0 84.5 87.8 -4.0 5.5 1.9 14.0 14 12 A Q S < S- 0 0 35 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.279 94.9-106.2-122.0 8.2 5.3 -1.9 13.3 15 13 A G - 0 0 15 -4,-0.3 -4,-0.5 -5,-0.1 2,-0.4 -0.089 31.6 -79.6 97.8 169.5 8.0 -2.4 10.7 16 14 A Y E -A 10 0A 8 17,-0.4 17,-2.9 209,-0.3 2,-0.3 -0.938 44.2-165.9-108.8 135.3 8.2 -3.0 6.9 17 15 A Y E -AC 9 32A 28 -8,-3.2 -8,-2.0 -2,-0.4 2,-0.3 -0.862 11.1-153.0-124.0 159.6 7.6 -6.5 5.5 18 16 A V E -AC 8 31A 2 13,-2.4 13,-3.1 -2,-0.3 2,-0.4 -0.909 29.7-111.1-124.5 148.6 8.1 -8.2 2.1 19 17 A E E + C 0 30A 69 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.671 43.5 173.0 -80.8 140.1 6.1 -11.2 0.9 20 18 A M E - C 0 29A 0 9,-3.0 9,-2.8 -2,-0.4 2,-0.4 -0.907 23.8-137.8-136.3 164.7 8.1 -14.4 0.8 21 19 A T E -DC 88 28A 19 67,-2.8 67,-2.1 -2,-0.3 2,-0.4 -0.953 16.1-168.0-123.5 144.7 7.3 -18.0 0.1 22 20 A V E > -DC 87 27A 0 5,-2.0 5,-2.4 -2,-0.4 65,-0.2 -0.999 46.2 -1.4-129.2 137.3 8.6 -20.9 2.0 23 21 A G T 5S- 0 0 6 63,-2.9 36,-0.1 -2,-0.4 62,-0.1 -0.156 89.5 -43.4 87.6 177.9 8.5 -24.6 1.2 24 22 A S T 5S+ 0 0 29 2,-0.1 36,-2.8 1,-0.1 37,-0.3 -0.978 131.4 30.0-137.4 117.5 7.0 -26.7 -1.6 25 23 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.656 120.6-104.0 -67.8 160.9 4.3 -26.0 -2.5 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.371 27.6-152.5 -64.1 132.8 5.1 -22.4 -1.5 27 25 A Q E < -C 22 0A 26 -5,-2.4 -5,-2.0 -2,-0.1 2,-0.4 -0.926 18.6-134.7 -99.4 125.4 3.5 -21.1 1.7 28 26 A T E +C 21 0A 58 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.681 34.1 164.7 -84.4 130.7 3.0 -17.3 1.5 29 27 A L E -C 20 0A 2 -9,-2.8 -9,-3.0 -2,-0.4 2,-0.5 -0.987 36.2-125.5-141.9 147.3 4.1 -15.3 4.5 30 28 A N E -C 19 0A 14 -2,-0.3 88,-3.2 -11,-0.2 89,-0.9 -0.856 31.2-163.6 -90.8 130.9 4.8 -11.6 5.2 31 29 A I E -Ce 18 119A 0 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.949 17.8-124.3-127.5 124.8 8.3 -11.2 6.6 32 30 A L E -Ce 17 120A 13 87,-2.6 89,-3.2 -2,-0.5 2,-0.7 -0.343 24.6-130.1 -62.7 132.5 9.7 -8.1 8.5 33 31 A V E - e 0 121A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.785 33.0-179.6 -90.0 114.9 12.8 -6.7 6.9 34 32 A D E > + e 0 122A 16 87,-2.6 89,-2.3 -2,-0.7 3,-1.0 -0.868 25.7 176.9-128.6 102.1 15.3 -6.4 9.7 35 33 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.5 1,-0.2 188,-0.2 0.481 80.6 70.0 -80.3 0.7 18.8 -5.0 9.1 36 34 A G T 3 S+ 0 0 13 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.188 101.1 36.2 -98.1 9.5 19.4 -5.3 12.9 37 35 A S < - 0 0 32 -3,-1.0 87,-2.7 84,-0.1 92,-0.1 -0.942 63.4-141.6-154.3 174.7 19.5 -9.1 13.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.265 62.3 97.3-135.9 12.8 20.7 -12.1 11.3 39 37 A N - 0 0 11 98,-0.1 83,-1.8 89,-0.1 2,-0.7 -0.864 59.2-142.4-106.5 143.6 18.2 -14.9 11.6 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.908 39.4 168.0 -97.0 111.4 15.4 -15.9 9.2 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.8 -2,-0.7 2,-0.4 -0.988 14.4-175.5-134.7 137.4 12.7 -16.9 11.7 42 40 A V E -Fg 119 103A 0 60,-2.8 62,-2.7 -2,-0.4 77,-0.3 -0.992 36.8 -99.9-138.6 138.6 8.9 -17.5 11.1 43 41 A G E + g 0 104A 1 75,-3.1 11,-2.9 -2,-0.4 62,-0.2 -0.355 39.5 177.2 -53.7 132.6 6.0 -18.3 13.3 44 42 A A + 0 0 12 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.123 58.3 38.2-132.5 18.3 5.5 -22.1 13.1 45 43 A A S S- 0 0 30 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.973 98.8 -66.5-161.1 163.5 2.6 -22.7 15.5 46 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.191 50.1 169.5 -63.0 150.1 -0.6 -20.9 16.4 47 45 A H > - 0 0 51 3,-0.4 3,-2.2 1,-0.1 5,-0.0 -0.963 44.0-116.6-156.5 142.3 -0.6 -17.5 18.2 48 46 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.792 116.2 42.7 -46.5 -36.5 -3.3 -14.9 19.0 49 47 A F T 3 S+ 0 0 79 64,-0.1 2,-0.6 -3,-0.0 67,-0.2 0.304 97.0 88.5 -99.2 6.3 -1.5 -12.3 16.7 50 48 A L < - 0 0 16 -3,-2.2 -3,-0.4 1,-0.1 3,-0.1 -0.925 49.7-171.6-108.9 122.6 -0.7 -14.5 13.8 51 49 A H S S+ 0 0 166 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.602 78.3 1.8 -88.9 -4.7 -3.2 -15.0 11.0 52 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.941 69.1-166.1-163.7 164.1 -1.1 -17.7 9.4 53 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.965 34.2 -81.5-154.1 167.4 2.1 -19.6 10.1 54 52 A Y - 0 0 0 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.597 34.9-160.8 -77.1 123.5 4.7 -21.9 8.5 55 53 A Q > - 0 0 62 -2,-0.4 3,-1.4 1,-0.1 4,-0.1 -0.906 5.4-171.1-110.4 98.7 3.7 -25.6 8.5 56 54 A R G > S+ 0 0 50 -2,-0.7 3,-1.8 1,-0.3 6,-0.3 0.820 83.0 62.6 -57.0 -36.3 6.8 -27.7 8.1 57 55 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.722 97.5 58.0 -65.9 -20.7 4.8 -30.8 7.6 58 56 A L G < S+ 0 0 93 -3,-1.4 2,-0.6 1,-0.0 -1,-0.3 0.361 91.2 89.0 -85.7 -3.5 3.1 -29.4 4.5 59 57 A S X - 0 0 11 -3,-1.8 3,-1.0 1,-0.1 -36,-0.1 -0.900 56.3-166.2-107.0 118.7 6.5 -28.9 2.8 60 58 A S T 3 S+ 0 0 102 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.669 92.4 50.6 -70.8 -10.1 8.1 -31.7 0.7 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.384 79.4 120.7-114.0 3.6 11.4 -29.9 0.8 62 60 A Y < - 0 0 43 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.513 40.4-168.8 -66.2 135.3 11.8 -29.2 4.5 63 61 A R E -H 84 0A 152 21,-2.5 21,-2.8 -2,-0.2 2,-0.3 -0.999 16.7-135.2-125.5 128.4 14.8 -30.7 6.2 64 62 A D E -H 83 0A 89 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.626 8.6-163.0 -83.6 131.8 15.1 -30.8 10.0 65 63 A L E - 0 0 73 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.451 31.1-134.6 -90.9 -0.4 18.5 -29.7 11.4 66 64 A R E + 0 0 224 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.923 66.3 116.0 46.1 57.2 17.6 -31.3 14.8 67 65 A K E - 0 0 123 15,-0.5 15,-3.0 2,-0.0 2,-0.2 -0.983 55.5-140.9-154.3 133.0 18.8 -28.3 16.7 68 66 A G E -H 81 0A 55 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.577 11.7-157.5 -95.1 166.0 16.9 -25.8 18.9 69 67 A V E -H 80 0A 9 11,-2.2 11,-2.8 -2,-0.2 2,-0.5 -0.995 4.6-163.8-144.6 137.9 17.4 -22.0 19.1 70 68 A Y E -H 79 0A 119 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.989 4.6-173.9-124.9 125.2 16.6 -19.5 21.8 71 69 A V E +H 78 0A 16 7,-3.6 7,-1.7 -2,-0.5 2,-0.3 -0.725 8.4 172.4-125.7 82.8 16.5 -15.9 21.1 72 70 A P E +H 77 0A 44 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.699 13.9 144.0 -83.4 140.0 16.0 -13.7 24.1 73 71 A Y - 0 0 93 3,-3.1 2,-0.3 -2,-0.3 -2,-0.0 -0.699 49.2 -60.8-141.2-163.6 16.4 -9.9 23.7 74 72 A T S S+ 0 0 138 1,-0.2 3,-0.0 -2,-0.2 35,-0.0 -0.991 117.3 24.8-134.2 144.1 14.4 -7.2 25.4 75 73 A Q S S- 0 0 129 -2,-0.3 2,-0.2 33,-0.1 -1,-0.2 -0.848 132.4 -19.6 -86.4 31.7 11.5 -6.4 25.5 76 74 A G - 0 0 8 34,-0.0 -3,-3.1 2,-0.0 2,-0.3 -0.869 53.3-120.6-169.5-161.3 11.0 -10.1 24.7 77 75 A K E -HI 72 108A 45 31,-2.1 31,-2.9 -5,-0.3 2,-0.3 -0.992 6.2-164.9-163.5 152.9 12.0 -13.5 23.4 78 76 A W E -HI 71 107A 8 -7,-1.7 -7,-3.6 -2,-0.3 2,-0.3 -0.971 7.4-168.2-139.5 157.0 11.3 -16.3 21.0 79 77 A E E +HI 70 106A 62 27,-2.5 26,-2.0 -2,-0.3 27,-1.4 -0.973 19.8 136.7-137.7 152.0 12.5 -19.9 20.7 80 78 A G E -HI 69 104A 6 -11,-2.8 -11,-2.2 -2,-0.3 2,-0.4 -0.934 44.0 -71.6-166.5-158.1 12.2 -22.5 18.0 81 79 A E E -HI 68 103A 87 22,-2.2 22,-2.6 -2,-0.3 -13,-0.2 -0.962 37.5-130.2-123.4 132.3 13.5 -25.3 15.9 82 80 A L E + I 0 102A 0 -15,-3.0 -17,-2.2 -2,-0.4 -15,-0.5 -0.530 40.5 134.6 -84.2 145.9 16.2 -25.1 13.1 83 81 A G E -HI 64 101A 0 18,-1.6 18,-3.0 -19,-0.3 2,-0.3 -0.920 42.5-113.0-163.4 179.2 15.8 -26.5 9.6 84 82 A T E +HI 63 100A 17 -21,-2.8 -21,-2.5 -2,-0.3 2,-0.3 -0.949 33.8 158.3-124.0 154.5 16.2 -25.7 6.0 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.6 -2,-0.3 2,-0.3 -0.974 46.3 -80.6-156.6 170.1 13.7 -25.2 3.2 86 84 A L E - I 0 98A 46 -2,-0.3 -63,-2.9 12,-0.2 2,-0.4 -0.597 47.2-170.5 -77.0 134.7 13.4 -23.5 -0.2 87 85 A V E +DI 22 97A 1 10,-2.8 10,-2.6 -2,-0.3 2,-0.3 -0.980 9.1 176.2-132.2 137.1 12.6 -19.8 -0.0 88 86 A S E -DI 21 96A 27 -67,-2.1 -67,-2.8 -2,-0.4 8,-0.1 -0.944 25.1-142.6-136.5 160.4 11.7 -17.3 -2.7 89 87 A I > - 0 0 11 6,-0.5 3,-1.9 4,-0.5 6,-0.2 -0.942 14.1-157.4-121.0 105.7 10.7 -13.6 -2.8 90 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.808 95.9 37.1 -55.2 -36.9 8.0 -13.2 -5.4 91 89 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.245 114.3 73.1-110.1 45.3 8.7 -9.5 -6.0 92 90 A G S < S- 0 0 10 -3,-1.9 -89,-0.1 1,-0.3 2,-0.0 -0.392 100.7 -34.7-131.3-154.9 12.4 -10.1 -5.6 93 91 A P - 0 0 18 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.392 65.1-105.3 -74.3 160.4 15.0 -11.7 -7.8 94 92 A N S S+ 0 0 169 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.437 84.9 99.0 -87.5 67.5 13.9 -14.6 -9.9 95 93 A V - 0 0 44 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.4 -0.947 60.1-139.8-145.3 167.7 15.7 -17.2 -7.8 96 94 A T E - 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