==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-NOV-10 3PI5 . 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) . 46576.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 774 68.2 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 . 6 0.5 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 . 3 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 . 137 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 114 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.0 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 10 0 0 0 3 0 0 0 0 0 3 0 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 . 4 12 12 7 6 14 3 0 0 0 2 1 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 0 119 0, 0.0 3,-0.8 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 15.1 56.0 -0.7 31.5 2 47PA F G >> + 0 0 67 1,-0.2 3,-2.6 2,-0.2 4,-0.9 0.693 360.0 84.0 -76.1 -18.8 52.2 -0.8 30.8 3 48PA V G 34 S+ 0 0 111 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.801 81.9 64.1 -55.3 -28.3 51.4 0.8 34.2 4 1 A E G <4 S+ 0 0 128 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.681 103.7 46.7 -70.0 -17.0 52.1 4.2 32.6 5 2 A M T X4 S+ 0 0 8 -3,-2.6 3,-1.7 -4,-0.1 162,-0.8 0.595 83.1 115.2-100.4 -12.6 49.1 3.6 30.3 6 3 A V T 3< S+ 0 0 39 -4,-0.9 160,-0.1 -3,-0.5 -3,-0.0 -0.341 88.3 8.0 -59.1 134.4 46.7 2.5 32.9 7 4 A D T 3 S+ 0 0 92 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.736 84.8 136.7 65.4 25.4 43.8 4.9 33.3 8 5 A N < + 0 0 15 -3,-1.7 12,-0.5 84,-0.1 2,-0.4 0.369 51.1 82.9 -83.4 7.0 44.9 7.0 30.3 9 6 A L E +AB 19 165A 0 156,-2.3 156,-1.7 10,-0.1 2,-0.2 -0.913 50.1 163.9-116.8 143.1 41.3 7.2 29.0 10 7 A R E +AB 18 164A 125 8,-2.0 8,-2.8 -2,-0.4 2,-0.3 -0.806 9.8 129.8-139.6 177.5 38.6 9.7 30.0 11 8 A G E -AB 17 163A 5 152,-0.9 152,-2.1 -2,-0.2 2,-0.3 -0.913 48.2 -78.8 155.8 178.1 35.3 10.8 28.7 12 9 A K > - 0 0 89 4,-0.7 3,-2.6 -2,-0.3 4,-0.3 -0.854 57.0 -86.1-111.3 148.3 31.6 11.4 29.2 13 10 A S T 3 S+ 0 0 42 -2,-0.3 -1,-0.0 1,-0.3 212,-0.0 -0.285 114.2 3.0 -54.1 121.4 28.8 8.8 29.3 14 11 A G T 3 S+ 0 0 31 -2,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.493 112.7 89.3 79.9 3.0 27.6 8.2 25.7 15 12 A Q S < S- 0 0 37 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.216 94.2-108.9-115.2 13.1 30.2 10.6 24.2 16 13 A G - 0 0 13 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.128 30.5 -80.9 81.7 162.4 33.0 8.1 23.7 17 14 A Y E -A 11 0A 9 17,-0.4 17,-2.8 205,-0.3 2,-0.3 -0.810 44.1-169.0-102.6 142.9 36.4 7.5 25.4 18 15 A Y E -AC 10 33A 23 -8,-2.8 -8,-2.0 -2,-0.4 2,-0.3 -0.937 11.5-153.4-134.5 156.7 39.4 9.6 24.5 19 16 A V E -AC 9 32A 2 13,-2.5 13,-3.0 -2,-0.3 2,-0.3 -0.873 30.6-103.6-123.1 156.0 43.2 9.5 25.1 20 17 A E E + C 0 31A 62 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.656 45.0 167.1 -85.0 135.1 45.6 12.4 25.1 21 18 A M E - C 0 30A 2 9,-2.7 9,-2.5 -2,-0.3 2,-0.4 -0.890 24.0-143.2-138.6 167.9 47.9 12.9 22.1 22 19 A T E -DC 89 29A 20 67,-2.2 67,-2.2 -2,-0.3 2,-0.3 -0.992 14.3-170.7-135.1 142.1 50.2 15.5 20.6 23 20 A V E > +DC 88 28A 3 5,-1.5 5,-1.5 -2,-0.4 65,-0.2 -0.985 45.4 6.7-134.6 145.4 50.8 16.4 17.0 24 21 A G T 5S- 0 0 4 63,-2.2 4,-0.1 -2,-0.3 36,-0.1 -0.041 90.9 -43.4 80.4 176.9 53.4 18.6 15.2 25 22 A S T 5S+ 0 0 33 1,-0.2 36,-2.4 2,-0.1 37,-0.3 -0.984 130.2 32.3-133.2 120.0 56.5 20.5 16.4 26 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.555 119.2-101.6 -68.8 154.8 56.3 22.0 18.9 27 24 A P T 5 - 0 0 92 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.141 32.5-153.2 -48.4 127.3 53.8 19.3 20.3 28 25 A Q E < -C 23 0A 30 -5,-1.5 -5,-1.5 -4,-0.1 2,-0.3 -0.938 15.2-132.3-110.2 120.6 50.1 20.4 20.2 29 26 A T E +C 22 0A 58 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.531 34.6 160.8 -77.4 131.7 47.9 18.8 22.9 30 27 A L E -C 21 0A 3 -9,-2.5 -9,-2.7 -2,-0.3 2,-0.6 -0.997 38.7-125.8-149.6 145.2 44.6 17.2 21.8 31 28 A N E -C 20 0A 14 -2,-0.3 88,-2.8 -11,-0.2 89,-0.9 -0.849 32.1-162.2 -93.3 122.5 42.1 14.7 23.2 32 29 A I E -Ce 19 120A 1 -13,-3.0 -13,-2.5 -2,-0.6 89,-0.3 -0.928 17.7-123.2-113.5 124.7 41.5 12.0 20.6 33 30 A L E -Ce 18 121A 15 87,-2.9 89,-3.1 -2,-0.5 2,-0.8 -0.400 23.6-131.1 -63.4 133.5 38.5 9.7 20.6 34 31 A V E + e 0 122A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.4 -0.801 34.3 174.9 -90.9 110.8 39.5 6.0 20.6 35 32 A D E > + e 0 123A 9 87,-2.5 89,-2.6 -2,-0.8 3,-1.0 -0.900 27.4 176.5-128.7 107.7 37.5 4.3 17.9 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.492 80.7 74.1 -81.4 -2.3 38.0 0.6 16.8 37 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.375 101.3 32.7 -91.4 3.4 35.1 1.1 14.5 38 35 A S < - 0 0 10 -3,-1.0 87,-3.3 84,-0.2 92,-0.1 -0.882 61.9-143.2-146.3 177.2 37.0 3.2 11.9 39 36 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.195 63.5 100.5-134.6 17.2 40.5 3.6 10.5 40 37 A N - 0 0 4 98,-0.1 83,-1.0 89,-0.1 2,-0.8 -0.896 57.0-147.2-110.7 135.8 41.1 7.3 9.9 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.1 81,-0.2 2,-0.3 -0.888 36.0 162.7 -97.6 111.1 43.1 9.5 12.2 42 39 A A E -Fg 121 103A 0 79,-2.1 79,-3.5 -2,-0.8 2,-0.3 -0.982 17.1-176.9-135.4 146.5 41.4 12.9 12.0 43 40 A V E -Fg 120 104A 0 60,-2.0 62,-2.9 -2,-0.3 77,-0.3 -0.989 38.2 -93.9-141.1 149.0 41.4 16.1 14.1 44 41 A G E + g 0 105A 1 75,-3.0 11,-3.7 -2,-0.3 62,-0.1 -0.390 38.4 173.6 -60.0 134.4 39.7 19.5 14.1 45 42 A A + 0 0 10 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 -0.015 60.1 48.3-132.7 27.1 41.9 22.0 12.2 46 43 A A S S- 0 0 28 7,-0.1 9,-0.1 59,-0.1 -1,-0.1 -0.970 96.5 -73.5-163.6 152.0 39.5 24.9 12.1 47 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.053 51.6 167.5 -49.0 146.9 37.2 26.9 14.5 48 45 A H > - 0 0 57 3,-0.4 3,-2.4 1,-0.1 5,-0.1 -0.917 45.2-119.1-166.1 138.1 34.0 25.2 15.6 49 46 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.793 116.6 44.6 -48.0 -36.4 31.4 25.9 18.4 50 47 A F T 3 S+ 0 0 81 64,-0.1 2,-0.5 -3,-0.1 65,-0.3 0.327 97.2 90.8 -95.4 6.8 32.1 22.5 20.0 51 48 A L < - 0 0 18 -3,-2.4 -3,-0.4 1,-0.1 3,-0.1 -0.917 46.1-177.0-110.1 122.4 35.9 22.8 19.8 52 49 A H S S- 0 0 147 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.631 80.8 -3.5 -85.2 -16.7 37.9 24.4 22.6 53 50 A R - 0 0 91 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.970 68.5-165.4-166.0 164.4 41.0 24.0 20.6 54 51 A Y - 0 0 69 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.964 34.8 -75.9-155.4 169.3 42.2 22.5 17.3 55 52 A Y - 0 0 2 -11,-3.7 2,-0.7 -2,-0.3 -31,-0.1 -0.562 36.2-161.3 -73.6 125.3 45.2 21.4 15.2 56 53 A Q > - 0 0 61 -2,-0.4 3,-0.8 1,-0.2 4,-0.4 -0.856 9.7-176.4-112.9 96.3 47.1 24.3 13.7 57 54 A R G > S+ 0 0 41 -2,-0.7 3,-1.4 1,-0.2 6,-0.3 0.835 80.5 64.9 -57.8 -36.0 49.2 23.1 10.8 58 55 A Q G 3 S+ 0 0 134 1,-0.3 -1,-0.2 3,-0.0 5,-0.0 0.855 101.1 49.0 -56.9 -38.9 50.8 26.5 10.3 59 56 A L G < S+ 0 0 98 -3,-0.8 2,-0.6 2,-0.0 -1,-0.3 0.481 94.5 90.0 -82.0 -4.1 52.5 26.4 13.7 60 57 A S X - 0 0 8 -3,-1.4 3,-0.6 -4,-0.4 -36,-0.1 -0.860 53.9-169.6-101.1 122.3 53.9 22.9 13.1 61 58 A S T 3 S+ 0 0 102 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.662 88.7 53.5 -80.1 -17.7 57.3 22.8 11.5 62 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.408 82.4 120.4 -97.0 1.5 57.1 19.0 10.9 63 60 A Y < - 0 0 51 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.374 42.6-168.2 -67.8 142.5 53.8 19.3 9.0 64 61 A R E -H 85 0A 147 21,-2.2 21,-2.4 -2,-0.1 2,-0.2 -0.983 14.6-138.2-136.4 122.6 53.6 18.0 5.5 65 62 A D E -H 84 0A 81 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.552 7.7-164.4 -78.7 142.7 50.7 18.7 3.1 66 63 A L E - 0 0 76 17,-1.8 18,-0.2 -2,-0.2 -1,-0.1 0.381 30.0-134.7-105.2 -0.3 49.6 15.8 1.0 67 64 A R E + 0 0 217 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.935 66.2 111.9 44.8 62.4 47.6 18.0 -1.4 68 65 A K E - 0 0 79 15,-0.3 15,-2.6 489,-0.1 -2,-0.2 -0.879 59.7-132.0-164.8 128.4 44.6 15.7 -1.4 69 66 A G E -H 82 0A 19 487,-0.3 2,-0.3 484,-0.3 13,-0.2 -0.163 23.7-177.1 -75.9 174.9 41.1 16.0 0.0 70 67 A V E -H 81 0A 1 11,-1.4 11,-2.9 62,-0.1 2,-0.3 -0.950 9.5-174.6-170.0 149.2 39.3 13.4 2.1 71 68 A Y E -H 80 0A 15 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.978 8.1-157.5-148.1 156.0 35.9 12.8 3.7 72 69 A V E -H 79 0A 11 7,-2.5 7,-1.7 -2,-0.3 2,-0.6 -0.960 3.5-158.3-143.1 121.1 34.4 10.2 6.0 73 70 A P E -H 78 0A 24 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.891 15.1-169.6 -99.9 115.3 30.8 9.4 6.5 74 71 A Y - 0 0 52 3,-2.0 3,-0.2 -2,-0.6 -36,-0.0 -0.473 43.2 -97.6 -95.1 172.6 30.0 7.6 9.8 75 72 A T S S+ 0 0 102 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.884 120.2 21.0 -56.3 -35.8 26.6 6.0 10.6 76 73 A Q S S+ 0 0 152 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.982 126.8 1.0-136.9 119.6 26.0 9.2 12.5 77 74 A G - 0 0 12 -2,-0.4 -3,-2.0 -3,-0.2 2,-0.3 0.112 62.2-153.1 87.0 157.0 27.8 12.4 11.6 78 75 A K E -HI 73 109A 32 31,-2.2 31,-3.1 -5,-0.2 2,-0.3 -0.981 7.5-166.3-161.6 161.4 30.5 13.1 9.0 79 76 A W E -HI 72 108A 1 -7,-1.7 -7,-2.5 -2,-0.3 2,-0.3 -0.966 5.1-157.3-149.5 164.8 33.5 15.3 8.2 80 77 A E E +HI 71 107A 14 27,-2.9 27,-2.0 -2,-0.3 26,-1.9 -0.967 26.3 135.6-142.3 154.2 35.7 16.4 5.4 81 78 A G E -HI 70 105A 4 -11,-2.9 -11,-1.4 -2,-0.3 2,-0.4 -0.934 47.7 -63.4-172.0-164.5 39.2 17.8 5.3 82 79 A E E -HI 69 104A 83 22,-2.0 22,-2.8 -2,-0.3 -13,-0.2 -0.909 41.9-130.9-112.4 132.8 42.7 17.9 4.0 83 80 A L E + I 0 103A 3 -15,-2.6 -17,-1.8 -2,-0.4 -16,-0.4 -0.362 41.8 130.7 -77.9 158.4 45.2 15.1 4.2 84 81 A G E -HI 65 102A 1 18,-0.8 18,-3.4 -19,-0.3 2,-0.3 -0.957 42.2-111.6 175.5 178.5 48.8 15.4 5.4 85 82 A T E +HI 64 101A 15 -21,-2.4 -21,-2.2 -2,-0.3 2,-0.3 -0.864 31.5 156.2-130.3 166.2 51.4 14.0 7.8 86 83 A D E - I 0 100A 0 14,-1.2 14,-2.1 -2,-0.3 2,-0.3 -0.959 47.5 -73.9-174.7 169.4 53.1 15.1 10.9 87 84 A L E - I 0 99A 49 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.609 48.7-171.9 -80.6 137.1 54.8 13.7 14.0 88 85 A V E +DI 23 98A 2 10,-2.7 10,-2.0 -2,-0.3 2,-0.3 -0.972 8.9 174.1-132.9 145.9 52.5 12.3 16.7 89 86 A S E -D 22 0A 27 -67,-2.2 -67,-2.2 -2,-0.4 8,-0.1 -0.943 25.9-135.2-144.0 165.0 53.0 11.0 20.2 90 87 A I > - 0 0 11 4,-0.5 3,-1.4 6,-0.5 -69,-0.2 -0.919 10.2-159.1-127.9 103.3 51.0 9.8 23.2 91 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.9 0, 0.0 -1,-0.2 0.913 95.4 36.9 -43.4 -60.2 52.0 11.3 26.6 92 89 A H T 3 S+ 0 0 100 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.358 117.8 61.8 -94.1 53.9 50.5 8.4 28.6 93 90 A G S < S- 0 0 8 -3,-1.4 75,-0.1 -2,-0.9 -87,-0.0 -0.680 101.1 -22.4-149.6-156.9 51.4 5.8 26.1 94 91 A P - 0 0 21 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.333 65.0-114.5 -62.7 141.9 54.6 4.2 24.6 95 92 A N S S+ 0 0 163 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.444 78.2 104.7 -78.5 70.9 57.6 6.5 24.7 96 93 A V - 0 0 46 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.4 -0.919 57.2-141.8-144.2 169.5 57.9 6.9 20.9 97 94 A T + 0 0 83 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.986 22.2 178.1-138.2 123.9 57.2 9.4 18.1 98 95 A V E - 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