==== 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 4L7G . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.P.HUESTIS,W.LIU,M.VOLGRAF,H.PURKEY,W.WANG,C.YU,P.WU,D.SMIT . 373 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16420.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 258 69.2 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 . 115 30.8 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 . 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 . 45 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.7 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 3 3 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 0 104 0, 0.0 3,-2.0 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 11.0 14.6 -3.0 -10.9 2 0 A V G >4 + 0 0 128 1,-0.3 3,-0.9 2,-0.2 174,-0.0 0.818 360.0 57.7 -55.6 -38.5 11.1 -2.0 -11.8 3 1 A E G 34 S+ 0 0 156 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.627 104.5 54.2 -69.9 -12.4 9.4 -5.1 -10.4 4 2 A M G X4 S+ 0 0 18 -3,-2.0 3,-1.3 165,-0.0 166,-0.6 0.587 79.3 111.9 -97.2 -13.8 10.9 -4.4 -7.0 5 3 A V T << S+ 0 0 56 -3,-0.9 164,-0.1 -4,-0.6 -3,-0.0 -0.389 88.5 8.5 -63.9 135.0 9.6 -0.8 -6.6 6 4 A D T 3 S+ 0 0 80 149,-0.1 -1,-0.3 1,-0.1 163,-0.2 0.814 83.7 137.0 61.9 34.4 6.9 -0.5 -3.9 7 5 A N < + 0 0 15 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.404 51.9 79.3 -87.7 3.3 7.5 -4.0 -2.7 8 6 A L E +AB 18 168A 0 160,-2.4 160,-1.5 10,-0.1 2,-0.3 -0.895 52.1 166.9-112.3 145.4 7.4 -2.8 1.0 9 7 A R E +AB 17 167A 114 8,-2.0 8,-3.3 -2,-0.4 2,-0.3 -0.932 7.0 143.9-140.9 165.2 4.3 -2.1 3.1 10 8 A G E -AB 16 166A 2 156,-1.5 156,-2.8 -2,-0.3 2,-0.4 -0.977 44.9 -93.9-178.8 177.3 3.7 -1.5 6.8 11 9 A K E > - B 0 165A 36 4,-0.6 3,-2.6 -2,-0.3 4,-0.3 -0.901 58.7 -88.0-104.4 141.8 1.8 0.3 9.5 12 10 A S T 3 S+ 0 0 8 152,-2.7 151,-0.0 -2,-0.4 216,-0.0 -0.214 113.0 7.2 -48.6 124.4 3.3 3.4 11.0 13 11 A G T 3 S+ 0 0 27 215,-0.1 -1,-0.3 214,-0.0 215,-0.2 0.404 113.0 85.6 85.1 -2.7 5.6 2.4 13.9 14 12 A Q S < S- 0 0 34 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.274 95.2-101.8-119.2 12.1 5.3 -1.3 13.3 15 13 A G - 0 0 14 -4,-0.3 -4,-0.6 -5,-0.1 2,-0.4 0.010 31.7 -83.2 94.5 162.5 8.0 -1.9 10.7 16 14 A Y E -A 10 0A 9 17,-0.4 17,-3.1 209,-0.3 2,-0.3 -0.900 44.4-166.2-104.9 134.9 8.2 -2.4 6.9 17 15 A Y E -AC 9 32A 29 -8,-3.3 -8,-2.0 -2,-0.4 2,-0.3 -0.874 11.8-153.3-124.0 156.8 7.6 -5.8 5.5 18 16 A V E -AC 8 31A 1 13,-2.5 13,-2.9 -2,-0.3 2,-0.4 -0.922 29.3-109.9-121.5 146.7 8.1 -7.6 2.2 19 17 A E E + C 0 30A 69 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.636 44.2 172.0 -76.7 133.1 6.2 -10.5 0.9 20 18 A M E - C 0 29A 0 9,-3.0 9,-2.7 -2,-0.4 2,-0.4 -0.908 24.3-137.7-131.6 162.5 8.1 -13.8 0.8 21 19 A T E -DC 88 28A 19 67,-2.6 67,-1.9 -2,-0.3 2,-0.4 -0.969 15.1-168.0-119.7 145.3 7.4 -17.4 0.1 22 20 A V E > -DC 87 27A 0 5,-2.0 5,-2.5 -2,-0.4 65,-0.2 -0.993 46.6 -4.5-129.9 136.6 8.7 -20.4 2.1 23 21 A G T 5S- 0 0 7 63,-2.6 36,-0.1 -2,-0.4 62,-0.1 -0.090 88.9 -41.2 85.3-179.8 8.6 -24.1 1.1 24 22 A S T 5S+ 0 0 30 1,-0.2 36,-2.8 2,-0.1 37,-0.3 -0.979 131.4 29.9-135.3 118.1 7.1 -26.2 -1.6 25 23 A P T 5S- 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.620 120.5-103.6 -68.4 161.7 4.5 -25.5 -2.5 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.290 28.2-152.2 -62.8 131.3 5.2 -21.9 -1.6 27 25 A Q E < -C 22 0A 29 -5,-2.5 -5,-2.0 -4,-0.1 2,-0.4 -0.922 17.8-133.9-101.4 120.5 3.7 -20.5 1.6 28 26 A T E +C 21 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.613 34.0 164.9 -78.2 127.6 3.1 -16.8 1.4 29 27 A L E -C 20 0A 2 -9,-2.7 -9,-3.0 -2,-0.4 2,-0.5 -0.987 36.2-126.7-139.3 149.3 4.2 -14.7 4.4 30 28 A N E -C 19 0A 13 -2,-0.3 88,-3.3 -11,-0.2 89,-0.8 -0.866 32.4-161.9 -95.0 130.8 4.8 -11.1 5.2 31 29 A I E -Ce 18 119A 0 -13,-2.9 -13,-2.5 -2,-0.5 89,-0.3 -0.955 18.5-121.6-127.0 123.8 8.3 -10.6 6.6 32 30 A L E -Ce 17 120A 15 87,-2.9 89,-3.4 -2,-0.5 2,-0.8 -0.393 24.9-132.5 -58.5 127.1 9.7 -7.6 8.6 33 31 A V E + e 0 121A 2 -17,-3.1 2,-0.5 87,-0.2 -17,-0.4 -0.777 33.6 179.3 -87.2 111.2 12.8 -6.1 6.8 34 32 A D E > + e 0 122A 16 87,-2.5 89,-2.5 -2,-0.8 3,-1.1 -0.862 28.2 175.3-126.5 100.9 15.3 -5.8 9.6 35 33 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.5 1,-0.2 188,-0.2 0.488 81.0 70.5 -78.9 1.3 18.8 -4.4 9.1 36 34 A G T 3 S+ 0 0 13 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.270 101.3 35.9 -99.0 9.3 19.3 -4.7 12.9 37 35 A S < - 0 0 21 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.934 62.2-141.9-154.0 175.7 19.5 -8.5 13.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.256 63.2 95.2-135.2 11.6 20.7 -11.5 11.2 39 37 A N - 0 0 14 98,-0.1 83,-1.5 89,-0.1 2,-0.7 -0.866 59.0-143.1-106.9 141.2 18.2 -14.3 11.6 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.911 38.5 166.8 -94.3 113.0 15.4 -15.3 9.2 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-2.9 -2,-0.7 2,-0.4 -0.995 14.4-174.0-136.4 137.0 12.7 -16.4 11.6 42 40 A V E -Fg 119 103A 0 60,-2.4 62,-3.1 -2,-0.4 77,-0.3 -0.976 36.5 -97.5-134.1 142.1 9.0 -17.0 11.0 43 41 A G E + g 0 104A 1 75,-3.2 11,-3.0 -2,-0.4 62,-0.1 -0.343 40.9 173.4 -48.2 130.5 6.0 -17.8 13.1 44 42 A A + 0 0 10 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.097 58.2 41.2-135.1 18.3 5.6 -21.6 12.9 45 43 A A S S- 0 0 27 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.967 99.1 -70.2-160.4 156.6 2.8 -22.2 15.3 46 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.175 50.3 171.2 -54.4 142.3 -0.5 -20.5 16.2 47 45 A H > - 0 0 47 3,-0.3 3,-2.2 -4,-0.1 59,-0.0 -0.968 43.0-118.5-150.8 141.7 -0.4 -17.2 18.0 48 46 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.740 115.7 45.5 -51.6 -27.5 -3.2 -14.7 18.8 49 47 A F T 3 S+ 0 0 88 64,-0.1 2,-0.6 -3,-0.0 65,-0.3 0.344 93.4 96.2-101.0 5.2 -1.5 -12.0 16.6 50 48 A L < - 0 0 22 -3,-2.2 -3,-0.3 1,-0.1 3,-0.1 -0.877 49.2-169.9-103.3 119.0 -0.7 -14.2 13.6 51 49 A H S S- 0 0 142 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.763 81.5 -11.6 -63.5 -31.3 -3.0 -14.3 10.6 52 50 A R - 0 0 87 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.955 67.7-155.4-164.7 164.3 -1.1 -17.3 9.3 53 51 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.966 33.3 -82.2-151.5 163.4 2.2 -19.2 10.0 54 52 A Y - 0 0 1 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.568 34.8-159.9 -70.1 122.3 4.8 -21.4 8.4 55 53 A Q > - 0 0 65 -2,-0.4 3,-1.5 1,-0.2 4,-0.2 -0.870 6.1-172.4-108.0 98.0 3.8 -25.1 8.3 56 54 A R G > S+ 0 0 47 -2,-0.7 3,-2.1 1,-0.3 6,-0.3 0.850 81.4 60.6 -56.5 -40.2 6.9 -27.1 7.9 57 55 A Q G 3 S+ 0 0 139 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.658 98.9 59.1 -69.1 -15.1 5.1 -30.4 7.4 58 56 A L G < S+ 0 0 94 -3,-1.5 2,-0.6 1,-0.0 -1,-0.3 0.442 90.0 87.7 -89.0 -1.5 3.4 -29.0 4.3 59 57 A S X - 0 0 10 -3,-2.1 3,-1.0 -4,-0.2 -36,-0.1 -0.881 57.4-165.0-106.2 119.2 6.7 -28.3 2.6 60 58 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -3,-0.0 0.689 93.0 50.6 -69.3 -18.0 8.3 -31.1 0.5 61 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.418 80.1 120.7-105.1 0.6 11.6 -29.2 0.6 62 60 A Y < - 0 0 46 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.410 41.6-167.7 -63.3 136.9 11.9 -28.6 4.3 63 61 A R E -H 84 0A 149 21,-2.5 21,-2.5 -2,-0.1 2,-0.3 -0.989 15.8-135.6-129.1 124.2 15.0 -30.1 6.0 64 62 A D E -H 83 0A 87 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.577 8.8-163.9 -76.2 132.7 15.2 -30.3 9.8 65 63 A L E - 0 0 73 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.440 32.4-133.0 -93.1 -0.7 18.6 -29.2 11.2 66 64 A R E + 0 0 221 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.919 65.9 114.8 47.7 55.6 17.7 -30.9 14.5 67 65 A K E - 0 0 142 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.979 56.1-138.3-152.7 135.3 18.8 -27.9 16.6 68 66 A G E -H 81 0A 54 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.460 12.9-159.6 -88.1 166.4 16.9 -25.4 18.9 69 67 A V E -H 80 0A 10 11,-1.9 11,-2.6 -2,-0.1 2,-0.5 -0.972 4.0-164.5-148.0 131.9 17.4 -21.7 19.0 70 68 A Y E -H 79 0A 117 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.983 8.0-175.3-120.0 126.4 16.5 -19.3 21.8 71 69 A V E -H 78 0A 7 7,-3.4 7,-2.4 -2,-0.5 2,-0.4 -0.881 1.5-178.2-129.0 99.0 16.4 -15.6 21.1 72 70 A P E -H 77 0A 47 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.780 5.2-170.1 -93.6 140.5 15.7 -13.1 23.9 73 71 A Y - 0 0 92 3,-2.9 3,-0.3 -2,-0.4 37,-0.0 -0.655 43.2 -96.1-112.2 176.8 15.5 -9.3 23.2 74 72 A T S S+ 0 0 159 1,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.951 122.7 22.0 -56.4 -50.5 15.4 -6.4 25.6 75 73 A Q S S+ 0 0 150 34,-0.0 -1,-0.3 -3,-0.0 2,-0.1 -0.972 129.8 1.6-119.8 114.6 11.6 -6.5 25.2 76 74 A G - 0 0 12 -2,-0.5 -3,-2.9 -3,-0.3 2,-0.3 -0.145 61.3-152.2 99.3 165.0 10.2 -9.8 24.0 77 75 A K E -HI 72 108A 71 31,-2.2 31,-2.8 -5,-0.3 2,-0.3 -0.973 5.6-165.2-165.3 158.8 11.7 -13.2 23.2 78 76 A W E -HI 71 107A 2 -7,-2.4 -7,-3.4 -2,-0.3 2,-0.3 -0.991 5.8-156.3-148.9 157.9 11.2 -16.3 21.0 79 77 A E E +HI 70 106A 66 27,-2.7 26,-1.8 -2,-0.3 27,-1.6 -0.957 24.0 157.2-129.7 153.1 12.3 -19.8 20.7 80 78 A G E -HI 69 104A 4 -11,-2.6 -11,-1.9 -2,-0.3 2,-0.4 -0.910 38.8 -96.4-158.8-176.2 12.3 -22.0 17.6 81 79 A E E -HI 68 103A 85 22,-1.9 22,-2.9 -2,-0.3 2,-0.2 -0.957 36.6-129.2-119.8 131.9 13.6 -24.9 15.7 82 80 A L E + I 0 102A 3 -15,-2.9 -17,-2.2 -2,-0.4 -15,-0.5 -0.576 42.4 133.5 -84.6 144.3 16.3 -24.6 13.0 83 81 A G E -HI 64 101A 0 18,-1.5 18,-2.8 -19,-0.3 2,-0.3 -0.935 43.2-111.7-163.7-178.7 15.9 -26.0 9.5 84 82 A T E +HI 63 100A 18 -21,-2.5 -21,-2.5 -2,-0.3 2,-0.3 -0.931 34.1 157.0-124.3 155.8 16.4 -25.0 5.8 85 83 A D E - 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