==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-OCT-09 3K5G . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.-M.RONDEAU . 1135 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 772 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 337 29.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 4 0.4 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 . 129 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 126 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 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 7 0 0 0 3 0 0 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 6 6 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 . 8 11 11 8 7 12 3 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 0 6 0 0 0 0 0 0 0 0 3 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 46PA S > 0 0 115 0, 0.0 3,-1.5 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 1.2 56.0 0.1 31.4 2 47PA F G >> + 0 0 68 1,-0.3 3,-2.7 2,-0.2 4,-0.6 0.723 360.0 81.8 -62.2 -20.4 52.3 -0.3 30.6 3 48PA V G >4 S+ 0 0 109 1,-0.3 3,-1.1 2,-0.2 -1,-0.3 0.831 79.2 68.0 -57.2 -28.6 51.5 1.2 34.0 4 1 A E G <4 S+ 0 0 112 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.655 103.0 44.9 -64.5 -12.7 52.1 4.6 32.2 5 2 A M G X4 S+ 0 0 6 -3,-2.7 3,-1.5 -4,-0.1 162,-0.6 0.472 82.0 116.9-112.8 -5.0 48.9 4.0 30.2 6 3 A V T << S+ 0 0 41 -3,-1.1 160,-0.1 -4,-0.6 -3,-0.0 -0.446 88.3 7.7 -64.1 137.0 46.6 2.8 32.9 7 4 A D T 3 S+ 0 0 119 -2,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.739 85.2 135.9 59.8 28.9 43.7 5.1 33.3 8 5 A N < + 0 0 17 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.399 50.8 81.1 -83.8 3.6 44.6 7.2 30.3 9 6 A L E +AB 19 165A 3 156,-2.5 156,-1.3 10,-0.1 2,-0.3 -0.867 50.8 170.6-110.2 145.6 41.0 7.3 29.0 10 7 A R E +AB 18 164A 134 8,-2.0 8,-3.0 -2,-0.4 2,-0.3 -0.896 9.9 143.8-134.1 169.1 38.1 9.6 30.1 11 8 A G E -AB 17 163A 4 152,-1.5 152,-1.9 -2,-0.3 2,-0.4 -0.961 43.6 -97.0 177.5 175.7 34.7 10.3 28.8 12 9 A K > - 0 0 96 4,-0.5 3,-2.6 -2,-0.3 4,-0.1 -0.929 54.6 -93.3-107.9 139.6 31.0 11.1 29.3 13 10 A S T 3 S+ 0 0 36 -2,-0.4 146,-0.0 1,-0.3 212,-0.0 -0.218 112.4 12.6 -48.9 127.4 28.5 8.3 29.3 14 11 A G T 3 S+ 0 0 29 211,-0.1 -1,-0.3 210,-0.0 211,-0.2 0.380 114.3 83.1 85.0 -3.3 27.0 7.8 25.8 15 12 A Q S < S- 0 0 52 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.177 93.7-107.5-121.9 17.0 29.7 10.1 24.3 16 13 A G - 0 0 10 -4,-0.1 -4,-0.5 -5,-0.1 2,-0.4 -0.080 32.4 -81.2 87.2 171.9 32.7 7.8 23.7 17 14 A Y E -A 11 0A 7 17,-0.4 17,-3.2 205,-0.3 2,-0.3 -0.963 42.4-163.8-117.7 135.1 36.1 7.5 25.4 18 15 A Y E -AC 10 33A 12 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.888 9.3-158.6-124.7 154.5 39.0 9.8 24.6 19 16 A V E -AC 9 32A 2 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.880 31.3-105.6-122.8 152.6 42.8 9.8 25.1 20 17 A E E + C 0 31A 63 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.641 44.9 167.4 -81.7 139.0 45.1 12.8 25.1 21 18 A M E - C 0 30A 1 9,-2.7 9,-2.8 -2,-0.3 2,-0.4 -0.929 25.1-139.5-139.1 163.5 47.3 13.3 22.1 22 19 A T E -DC 89 29A 17 67,-2.5 67,-2.2 -2,-0.3 2,-0.4 -0.983 14.1-167.9-124.1 145.3 49.5 16.0 20.6 23 20 A V E > +DC 88 28A 1 5,-2.1 5,-2.3 -2,-0.4 65,-0.2 -0.983 46.6 0.2-126.6 140.1 49.8 16.9 16.9 24 21 A G T 5S- 0 0 5 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 -0.073 88.7 -40.3 87.6-179.9 52.4 19.2 15.2 25 22 A S T 5S+ 0 0 30 1,-0.2 36,-2.6 2,-0.1 37,-0.3 -0.974 129.9 29.4-138.2 116.5 55.4 21.2 16.3 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.571 120.2-101.5 -69.3 159.1 55.3 22.7 18.8 27 24 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.199 31.2-155.6 -57.6 128.1 52.8 20.1 20.2 28 25 A Q E < -C 23 0A 30 -5,-2.3 -5,-2.1 -4,-0.1 2,-0.4 -0.938 17.2-135.4-104.7 125.8 49.2 21.0 20.2 29 26 A T E +C 22 0A 56 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.639 31.9 164.5 -88.1 130.0 47.2 19.1 22.8 30 27 A L E -C 21 0A 3 -9,-2.8 -9,-2.7 -2,-0.4 2,-0.5 -0.997 36.6-124.8-142.4 145.1 43.9 17.5 21.9 31 28 A N E -C 20 0A 6 -2,-0.3 88,-3.2 86,-0.2 89,-0.8 -0.813 32.1-163.5 -87.8 128.9 41.5 14.9 23.3 32 29 A I E -Ce 19 120A 1 -13,-3.0 -13,-2.5 -2,-0.5 89,-0.3 -0.953 17.5-127.1-124.9 121.9 40.8 12.2 20.7 33 30 A L E -Ce 18 121A 13 87,-2.9 89,-3.3 -2,-0.5 2,-0.6 -0.445 25.5-129.9 -64.7 135.0 37.9 9.7 20.9 34 31 A V E - e 0 122A 0 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.807 30.9-179.3 -95.0 121.6 39.2 6.1 20.5 35 32 A D E > + e 0 123A 7 87,-2.5 89,-2.7 -2,-0.6 3,-1.0 -0.890 25.9 176.6-131.8 100.0 37.2 4.3 17.8 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.507 80.7 73.8 -76.3 -2.8 37.8 0.7 16.8 37 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.343 102.3 28.0 -92.5 6.6 34.8 1.1 14.5 38 35 A S < - 0 0 10 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.904 63.4-137.6-154.6-178.3 36.6 3.2 11.8 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.299 63.6 98.5-137.4 8.1 40.0 3.9 10.4 40 37 A N - 0 0 4 89,-0.1 83,-1.3 98,-0.1 2,-0.6 -0.868 56.5-146.3-102.8 136.5 40.6 7.6 9.9 41 38 A F E +F 122 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.908 36.1 165.3 -93.4 118.4 42.5 9.9 12.3 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.0 -2,-0.6 2,-0.3 -0.996 17.2-172.3-140.7 141.8 40.6 13.2 12.1 43 40 A V E -Fg 120 104A 0 60,-2.3 62,-3.2 -2,-0.3 77,-0.3 -0.984 37.5 -97.1-135.1 146.2 40.6 16.4 14.2 44 41 A G E + g 0 105A 0 75,-3.2 11,-2.8 -2,-0.3 62,-0.1 -0.411 42.3 171.7 -52.7 128.4 38.6 19.6 14.3 45 42 A A + 0 0 6 60,-2.5 12,-0.2 9,-0.2 -1,-0.1 0.085 58.8 48.9-133.1 21.1 40.8 22.1 12.4 46 43 A A S S- 0 0 27 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.966 98.5 -79.0-155.2 151.0 38.4 25.0 12.2 47 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.105 49.4 170.6 -52.6 145.9 36.2 26.8 14.7 48 45 A H > - 0 0 58 3,-0.3 3,-1.9 -4,-0.1 59,-0.0 -0.962 43.8-115.6-157.2 145.8 32.9 25.1 15.7 49 46 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.777 116.0 44.5 -58.0 -27.5 30.4 25.9 18.5 50 47 A F T 3 S+ 0 0 70 64,-0.1 2,-0.6 65,-0.0 63,-0.2 0.420 92.6 96.1 -99.0 0.2 31.1 22.6 20.3 51 48 A L < - 0 0 21 -3,-1.9 -3,-0.3 1,-0.2 3,-0.1 -0.824 50.4-168.5 -94.5 124.1 34.9 22.7 20.0 52 49 A H S S- 0 0 121 -2,-0.6 2,-0.3 64,-0.3 -1,-0.2 0.799 79.9 -11.1 -71.5 -31.6 36.9 24.0 23.0 53 50 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.943 68.4-156.6-158.2 169.6 40.0 24.1 20.8 54 51 A Y - 0 0 61 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.2 -0.988 33.5 -81.5-156.6 162.6 41.2 22.8 17.4 55 52 A Y - 0 0 2 -11,-2.8 2,-0.7 -2,-0.3 3,-0.1 -0.486 35.9-160.0 -67.2 124.3 44.2 21.9 15.3 56 53 A Q > - 0 0 69 -2,-0.3 3,-1.5 1,-0.2 4,-0.2 -0.867 8.4-174.6-112.2 97.2 45.9 24.9 13.8 57 54 A R G > S+ 0 0 34 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.809 80.9 66.4 -62.3 -31.1 47.9 23.7 10.9 58 55 A Q G 3 S+ 0 0 127 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.805 99.2 52.1 -59.3 -31.7 49.3 27.2 10.4 59 56 A L G < S+ 0 0 101 -3,-1.5 2,-0.6 2,-0.0 -1,-0.3 0.389 92.6 87.1 -90.5 1.6 51.1 27.0 13.8 60 57 A S X - 0 0 10 -3,-1.6 3,-0.9 -4,-0.2 -36,-0.1 -0.914 55.1-165.8-110.8 122.7 52.9 23.7 13.1 61 58 A S T 3 S+ 0 0 106 -36,-2.6 -1,-0.1 -2,-0.6 -4,-0.0 0.667 91.6 53.1 -78.2 -16.7 56.2 23.7 11.3 62 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.408 80.1 121.8 -98.9 0.8 56.0 20.0 10.6 63 60 A Y < - 0 0 54 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.396 41.9-168.0 -62.3 136.1 52.6 20.1 9.0 64 61 A R E -H 85 0A 147 21,-2.6 21,-2.6 -2,-0.1 2,-0.3 -0.991 14.9-138.4-127.8 127.1 52.4 18.8 5.4 65 62 A D E -H 84 0A 82 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.639 6.8-163.1 -80.1 131.5 49.4 19.4 3.1 66 63 A L E - 0 0 72 17,-2.2 18,-0.2 -2,-0.3 -1,-0.1 0.464 30.4-134.6 -92.6 -1.6 48.5 16.3 1.1 67 64 A R E + 0 0 223 16,-0.5 2,-0.3 1,-0.2 491,-0.3 0.915 67.4 112.0 53.7 50.0 46.4 18.5 -1.2 68 65 A K E - 0 0 78 15,-0.5 15,-3.2 489,-0.1 -2,-0.2 -0.986 59.7-132.3-155.9 137.3 43.5 16.0 -1.2 69 66 A G E -H 82 0A 14 487,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.346 22.2-174.2 -89.4 173.7 40.0 16.2 0.3 70 67 A V E -H 81 0A 0 11,-1.8 11,-2.8 34,-0.1 2,-0.3 -0.968 10.3-175.5-163.3 150.1 38.3 13.7 2.5 71 68 A Y E -H 80 0A 20 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.991 7.1-160.9-145.9 154.0 34.9 12.9 4.0 72 69 A V E -H 79 0A 11 7,-2.4 7,-1.7 -2,-0.3 2,-0.6 -0.961 1.6-164.7-136.7 116.7 33.6 10.2 6.4 73 70 A P E -H 78 0A 21 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.913 15.9-170.3 -95.6 119.2 29.9 9.4 6.9 74 71 A Y - 0 0 53 3,-2.7 3,-0.2 -2,-0.6 -36,-0.0 -0.186 46.6 -86.0 -89.5-170.7 29.4 7.3 10.0 75 72 A T S S+ 0 0 90 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.916 124.0 11.7 -63.9 -41.3 26.2 5.5 11.1 76 73 A Q S S+ 0 0 161 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.991 126.1 17.5-133.7 132.1 25.3 8.8 12.7 77 74 A G - 0 0 13 -2,-0.4 -3,-2.7 -3,-0.2 2,-0.3 0.107 59.2-158.2 94.1 151.1 27.3 12.0 12.0 78 75 A K E -HI 73 109A 34 31,-1.6 31,-2.4 -5,-0.2 2,-0.3 -0.980 5.3-168.2-155.6 160.8 29.7 12.9 9.3 79 76 A W E -HI 72 108A 1 -7,-1.7 -7,-2.4 -2,-0.3 2,-0.3 -0.973 5.2-157.4-144.2 165.1 32.6 15.3 8.6 80 77 A E E +HI 71 107A 11 27,-2.7 27,-2.0 -2,-0.3 26,-1.9 -0.973 27.3 129.0-137.9 156.5 34.6 16.5 5.7 81 78 A G E -HI 70 105A 3 -11,-2.8 -11,-1.8 -2,-0.3 2,-0.4 -0.902 49.2 -61.0-174.3-155.6 38.0 18.1 5.5 82 79 A E E -HI 69 104A 81 22,-2.1 22,-3.0 -2,-0.3 -13,-0.2 -0.943 40.3-127.6-123.8 133.0 41.5 18.3 4.1 83 80 A L E + I 0 103A 2 -15,-3.2 -17,-2.2 -2,-0.4 -16,-0.5 -0.480 42.3 136.4 -81.7 148.4 44.2 15.6 4.3 84 81 A G E -HI 65 102A 2 18,-1.2 18,-2.9 -19,-0.3 2,-0.3 -0.943 40.5-116.8-168.8 176.5 47.7 16.2 5.5 85 82 A T E +HI 64 101A 15 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.916 31.7 156.7-127.2 160.1 50.4 14.7 7.7 86 83 A D E - I 0 100A 0 14,-1.5 14,-2.5 -2,-0.3 2,-0.4 -0.965 47.1 -74.2-167.1 175.6 52.1 15.8 10.9 87 84 A L E - I 0 99A 50 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.657 47.9-167.3 -88.1 133.9 53.9 14.5 14.0 88 85 A V E +DI 23 98A 2 10,-3.0 10,-2.3 -2,-0.4 2,-0.3 -0.969 10.5 174.3-130.3 135.7 51.8 12.8 16.5 89 86 A S E -DI 22 97A 28 -67,-2.2 -67,-2.5 -2,-0.4 8,-0.1 -0.925 24.7-142.7-134.5 160.7 52.4 11.7 20.1 90 87 A I > - 0 0 11 6,-0.5 3,-1.3 4,-0.5 -69,-0.2 -0.919 11.5-159.5-124.1 102.9 50.4 10.2 23.0 91 88 A P T 3 S+ 0 0 63 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.887 94.0 37.3 -55.4 -45.2 51.6 11.6 26.3 92 89 A H T 3 S+ 0 0 100 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.454 115.3 66.6-100.3 59.3 50.2 8.8 28.4 93 90 A G S < S- 0 0 3 -3,-1.3 75,-0.1 -2,-0.6 -89,-0.0 -0.679 103.0 -30.9-149.7-159.9 51.1 6.1 25.8 94 91 A P - 0 0 26 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.290 66.8-106.8 -66.0 156.7 54.4 4.8 24.5 95 92 A N S S+ 0 0 165 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.455 80.4 108.2 -85.7 67.6 57.3 7.2 24.4 96 93 A V - 0 0 46 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.933 54.1-147.3-139.2 161.4 57.3 7.7 20.6 97 94 A T E - 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