==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 26-JUN-12 4FRK . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.WHITTINGTON,A.M.LONG . 369 3 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16238.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 68.0 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 . 111 30.1 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 . 40 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 43 11.7 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 2 3 4 0 1 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 0 103 0, 0.0 3,-2.2 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 3.7 66.8 60.6 -16.7 2 0 A V G >4 + 0 0 115 1,-0.3 3,-0.9 2,-0.2 171,-0.0 0.797 360.0 62.8 -53.6 -35.5 70.1 59.4 -18.4 3 1 A E G 34 S+ 0 0 108 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.702 102.8 50.9 -65.0 -21.7 72.1 61.5 -16.0 4 2 A M G X4 S+ 0 0 6 -3,-2.2 3,-1.4 162,-0.0 163,-0.6 0.592 82.8 112.0 -91.2 -14.9 70.8 59.4 -13.1 5 3 A V T << S+ 0 0 55 -3,-0.9 161,-0.1 -4,-0.6 -3,-0.0 -0.387 87.2 9.5 -64.1 131.4 71.6 56.0 -14.7 6 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 -2,-0.1 160,-0.2 0.767 83.0 136.5 71.7 25.6 74.4 54.2 -12.8 7 5 A N < + 0 0 17 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.378 50.4 83.4 -83.2 4.3 74.3 56.6 -9.8 8 6 A L E +AB 18 165A 0 157,-2.3 157,-1.4 10,-0.1 2,-0.3 -0.904 52.3 170.9-110.4 140.5 74.5 53.8 -7.3 9 7 A R E +AB 17 164A 98 8,-2.0 8,-3.1 -2,-0.4 2,-0.3 -0.858 8.3 138.6-133.9 169.4 77.6 52.0 -6.1 10 8 A G E -AB 16 163A 3 153,-1.1 153,-2.6 -2,-0.3 2,-0.4 -0.967 43.5-100.5 174.4 177.8 78.4 49.5 -3.4 11 9 A K E > - B 0 162A 97 4,-0.5 3,-2.9 -2,-0.3 4,-0.3 -0.960 59.4 -78.9-119.2 143.7 80.3 46.4 -2.2 12 10 A S T 3 S+ 0 0 50 149,-2.1 150,-0.0 -2,-0.4 4,-0.0 -0.108 115.0 1.2 -44.4 120.6 78.6 43.0 -2.0 13 11 A G T 3 S+ 0 0 40 1,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.407 110.7 91.5 82.5 -0.7 76.5 42.7 1.2 14 12 A Q S < S- 0 0 48 -3,-2.9 -2,-0.2 1,-0.3 98,-0.1 0.251 91.9-111.7-110.8 10.9 77.3 46.3 2.3 15 13 A G - 0 0 20 -4,-0.3 -4,-0.5 -5,-0.1 2,-0.4 -0.048 31.7 -72.2 89.6 171.5 74.3 48.0 0.7 16 14 A Y E -A 10 0A 12 17,-0.4 17,-3.4 206,-0.3 2,-0.3 -0.915 46.7-167.0-107.7 133.5 73.9 50.5 -2.2 17 15 A Y E -AC 9 32A 30 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.861 9.4-156.8-122.4 155.9 74.9 54.1 -1.8 18 16 A V E -AC 8 31A 2 13,-2.8 13,-2.9 -2,-0.3 2,-0.3 -0.925 28.5-108.4-125.8 150.0 74.4 57.3 -3.7 19 17 A E E + C 0 30A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.609 44.2 170.8 -77.9 137.1 76.4 60.5 -3.7 20 18 A M E - C 0 29A 1 9,-2.8 9,-2.5 -2,-0.3 2,-0.4 -0.916 24.2-139.6-136.7 162.8 74.9 63.5 -1.9 21 19 A T E -DC 88 28A 17 67,-2.8 67,-2.1 -2,-0.3 2,-0.4 -0.989 15.5-172.7-124.4 143.7 75.9 67.0 -0.8 22 20 A V E > +DC 87 27A 1 5,-1.8 5,-2.4 -2,-0.4 65,-0.2 -0.989 45.9 2.9-130.0 141.0 75.0 68.7 2.5 23 21 A G T 5S- 0 0 5 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 0.051 88.2 -46.2 84.5 171.0 75.6 72.3 3.6 24 22 A S T 5S+ 0 0 29 2,-0.1 36,-2.4 1,-0.0 37,-0.3 -0.986 130.5 31.3-128.7 122.3 77.1 75.5 2.0 25 23 A P T 5S- 0 0 96 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.623 121.1-103.4 -65.1 162.7 79.6 75.2 0.6 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.338 29.4-154.3 -67.2 134.4 78.5 71.6 -0.4 27 25 A Q E < -C 22 0A 28 -5,-2.4 -5,-1.8 -4,-0.1 2,-0.4 -0.939 16.2-136.4-106.7 121.8 80.1 68.7 1.5 28 26 A T E +C 21 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.598 31.1 166.5 -80.1 128.6 80.1 65.5 -0.6 29 27 A L E -C 20 0A 3 -9,-2.5 -9,-2.8 -2,-0.4 2,-0.5 -0.982 34.6-125.6-137.3 152.8 79.1 62.2 1.2 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.9 -11,-0.2 89,-0.7 -0.857 32.7-163.0 -98.3 132.0 78.1 58.7 0.1 31 29 A I E -Ce 18 119A 0 -13,-2.9 -13,-2.8 -2,-0.5 89,-0.2 -0.967 19.1-120.9-131.2 126.9 74.8 57.7 1.5 32 30 A L E -Ce 17 120A 19 87,-3.0 89,-3.0 -2,-0.5 2,-0.6 -0.435 26.9-131.6 -64.0 127.5 73.2 54.2 1.9 33 31 A V E + e 0 121A 1 -17,-3.4 2,-0.4 -2,-0.2 -17,-0.4 -0.731 32.9 175.9 -87.2 117.9 69.9 54.0 0.0 34 32 A D E > + e 0 122A 16 87,-2.3 89,-2.6 -2,-0.6 3,-1.1 -0.862 27.5 177.0-135.9 100.1 67.3 52.5 2.4 35 33 A T T 3 S+ 0 0 0 -2,-0.4 157,-0.6 1,-0.2 185,-0.2 0.433 82.7 70.6 -77.6 4.7 63.6 52.0 1.6 36 34 A G T 3 S+ 0 0 14 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.225 100.8 36.0-106.7 12.4 63.3 50.4 5.1 37 35 A S < - 0 0 32 -3,-1.1 87,-2.9 84,-0.1 92,-0.1 -0.919 63.9-142.4-153.1 178.5 63.7 53.4 7.2 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.229 60.8 96.7-138.7 12.7 62.8 57.1 7.2 39 37 A N - 0 0 12 98,-0.1 83,-1.6 89,-0.1 2,-0.6 -0.861 58.2-142.2-108.5 144.0 65.6 59.2 8.6 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.936 38.3 165.6 -97.1 114.9 68.4 61.1 6.8 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.4 -0.998 13.6-173.7-141.2 127.9 71.4 60.6 9.2 42 40 A V E -Fg 119 103A 0 60,-2.7 62,-3.5 -2,-0.4 77,-0.3 -0.946 34.2-100.3-128.3 145.9 75.0 61.2 8.5 43 41 A G E + g 0 104A 2 75,-3.2 11,-3.2 -2,-0.4 62,-0.1 -0.404 37.4 174.9 -58.6 135.6 78.3 60.6 10.3 44 42 A A + 0 0 16 60,-1.8 12,-0.2 9,-0.3 -1,-0.1 0.209 56.2 59.0-130.5 9.7 79.4 63.9 11.9 45 43 A A S S- 0 0 40 59,-0.2 2,-2.6 7,-0.1 5,-0.1 -0.965 95.2 -92.5-140.8 155.0 82.5 62.8 13.9 46 44 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.325 50.1 173.7 -73.7 63.7 85.8 61.2 13.0 47 45 A H > - 0 0 61 -2,-2.6 3,-1.7 1,-0.1 5,-0.0 -0.480 40.8-121.2 -60.6 136.2 84.9 57.5 13.5 48 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.772 109.5 56.7 -56.7 -28.7 87.8 55.4 12.3 49 47 A F T 3 S+ 0 0 70 64,-0.1 2,-0.3 62,-0.0 65,-0.3 0.646 89.4 98.0 -76.1 -15.4 85.7 53.6 9.7 50 48 A L < - 0 0 24 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.599 55.5-162.6 -87.5 134.0 84.6 56.8 8.0 51 49 A H S S- 0 0 123 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.742 82.9 -17.6 -70.2 -30.3 86.2 58.2 4.8 52 50 A R - 0 0 83 -7,-0.1 2,-0.3 -22,-0.1 -1,-0.2 -0.952 64.5-156.2-166.6 174.0 84.6 61.5 5.6 53 51 A Y - 0 0 72 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.980 35.2 -80.7-162.7 160.8 81.8 63.1 7.7 54 52 A Y - 0 0 2 -11,-3.2 2,-0.7 -2,-0.3 3,-0.1 -0.545 34.4-162.2 -73.1 123.5 79.5 66.1 8.0 55 53 A Q > - 0 0 61 -2,-0.3 3,-1.8 1,-0.1 4,-0.2 -0.877 6.1-174.2-110.5 94.9 81.3 69.2 9.5 56 54 A R G > S+ 0 0 49 -2,-0.7 3,-1.7 1,-0.3 6,-0.2 0.795 79.0 68.3 -61.2 -29.8 78.5 71.5 10.7 57 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.611 97.3 54.0 -63.8 -15.4 81.0 74.2 11.6 58 56 A L G < S+ 0 0 98 -3,-1.8 2,-0.6 -33,-0.0 -1,-0.3 0.409 91.9 89.7 -97.7 -0.9 81.8 74.7 7.9 59 57 A S X - 0 0 13 -3,-1.7 3,-0.7 -4,-0.2 -36,-0.1 -0.888 50.7-170.3-111.4 118.5 78.2 75.3 6.8 60 58 A S T 3 S+ 0 0 104 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.709 91.1 52.7 -72.1 -20.8 76.6 78.7 6.7 61 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 -38,-0.1 0.445 79.5 120.9-100.2 -0.5 73.2 77.2 6.0 62 60 A Y < - 0 0 52 -3,-0.7 2,-0.4 -6,-0.2 23,-0.2 -0.380 41.7-168.6 -62.2 136.0 73.2 74.8 9.0 63 61 A R E -H 84 0A 149 21,-2.2 21,-2.4 -2,-0.1 2,-0.4 -0.995 15.4-136.6-130.3 128.9 70.3 75.3 11.5 64 62 A D E -H 83 0A 88 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.662 10.6-167.2 -83.0 128.8 70.3 73.6 14.9 65 63 A L E - 0 0 79 17,-1.8 18,-0.2 -2,-0.4 -1,-0.1 0.465 33.6-134.8 -91.1 -2.7 67.0 72.1 15.9 66 64 A R E + 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.895 64.1 115.2 52.4 50.2 68.4 71.7 19.5 67 65 A K E - 0 0 105 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.993 56.1-137.6-151.0 140.7 67.0 68.1 19.9 68 66 A G E -H 81 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.506 12.1-155.9 -95.1 163.1 68.6 64.7 20.3 69 67 A V E -H 80 0A 6 11,-2.1 11,-2.4 -2,-0.2 2,-0.5 -0.991 2.7-163.7-143.3 135.8 67.6 61.5 18.5 70 68 A Y E +H 79 0A 134 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.987 10.1 179.6-125.6 122.0 68.1 57.9 19.7 71 69 A V E +H 78 0A 13 7,-2.5 7,-1.8 -2,-0.5 2,-0.3 -0.746 5.7 173.4-132.4 82.9 67.7 55.0 17.2 72 70 A P E +H 77 0A 73 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.653 12.3 178.2 -80.7 151.0 68.3 51.5 18.2 73 71 A Y E > -H 76 0A 98 3,-2.8 3,-0.9 -2,-0.3 -2,-0.0 -0.821 46.0 -84.5-139.7-179.1 67.4 48.9 15.6 74 72 A T T 3 S+ 0 0 116 -2,-0.2 3,-0.1 1,-0.2 0, 0.0 0.782 124.7 30.8 -66.5 -25.6 67.7 45.1 15.4 75 73 A Q T 3 S- 0 0 147 1,-0.1 2,-0.3 34,-0.0 -1,-0.2 0.289 130.3 -34.2-116.3 6.9 71.3 44.9 14.3 76 74 A G E < -H 73 0A 13 -3,-0.9 -3,-2.8 2,-0.0 2,-0.3 -0.978 58.5-110.9 172.0-157.6 72.8 48.1 15.9 77 75 A K E -HI 72 108A 46 31,-2.4 31,-3.2 -2,-0.3 2,-0.3 -0.975 11.4-165.2-164.4 152.9 72.1 51.7 16.9 78 76 A W E -HI 71 107A 11 -7,-1.8 -7,-2.5 -2,-0.3 2,-0.3 -0.975 5.9-166.7-138.8 158.7 72.9 55.3 16.2 79 77 A E E +HI 70 106A 70 27,-2.8 26,-2.2 -2,-0.3 27,-1.7 -0.963 20.7 147.5-143.6 147.8 72.4 58.4 18.1 80 78 A G E -HI 69 104A 4 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.962 42.5 -87.2-169.8-176.7 72.6 62.0 17.0 81 79 A E E -HI 68 103A 80 22,-2.2 22,-2.8 -2,-0.3 -13,-0.2 -0.943 40.1-126.7-118.1 126.8 71.7 65.7 17.0 82 80 A L E + I 0 102A 2 -15,-3.1 -17,-1.8 -2,-0.4 -16,-0.5 -0.424 42.4 138.0 -77.9 145.0 68.9 67.1 14.8 83 81 A G E -HI 64 101A 2 18,-1.2 18,-2.6 -19,-0.2 2,-0.3 -0.926 39.8-118.9-160.4-177.7 69.3 70.0 12.4 84 82 A T E +HI 63 100A 16 -21,-2.4 -21,-2.2 -2,-0.3 2,-0.3 -0.952 33.2 155.4-131.2 156.0 68.4 71.2 8.9 85 83 A D E - 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