==== 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 13-JAN-11 3QBH . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU . 1126 6 9 6 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46175.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 762 67.7 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 . 332 29.5 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 . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 0.7 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 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 116 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 13 1.2 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 8 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 . 8 11 7 9 8 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 0 113 0, 0.0 3,-1.0 0, 0.0 4,-0.2 0.000 360.0 360.0 360.0 26.2 56.0 -0.4 31.2 2 47PA F G >> + 0 0 68 1,-0.2 3,-1.8 2,-0.2 4,-0.8 0.645 360.0 85.0 -73.7 -13.6 52.2 -0.5 30.5 3 48PA V G >4 S+ 0 0 112 1,-0.3 3,-0.6 2,-0.2 -1,-0.2 0.820 81.7 61.4 -59.2 -29.3 51.6 1.1 33.9 4 1 A E G <4 S+ 0 0 122 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.722 104.9 48.4 -69.5 -19.6 52.1 4.5 32.3 5 2 A M G X4 S+ 0 0 10 -3,-1.8 3,-1.6 -4,-0.2 160,-0.7 0.574 82.8 113.2 -97.3 -10.2 49.1 3.8 30.0 6 3 A V T << S+ 0 0 38 -4,-0.8 158,-0.1 -3,-0.6 -3,-0.0 -0.402 88.1 9.7 -64.4 138.7 46.8 2.7 32.7 7 4 A D T 3 S+ 0 0 121 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.709 84.9 136.2 64.4 25.3 43.9 5.1 33.1 8 5 A N < + 0 0 10 -3,-1.6 12,-0.5 84,-0.1 2,-0.3 0.398 50.8 81.2 -83.5 7.1 44.9 7.1 30.0 9 6 A L E -AB 19 163A 3 154,-2.4 154,-1.1 10,-0.1 2,-0.3 -0.849 52.8-180.0-115.5 151.3 41.2 7.3 28.8 10 7 A R E +A 18 0A 99 8,-1.9 8,-2.3 -2,-0.3 2,-0.2 -0.844 36.8 58.6-136.2 171.8 38.4 9.6 29.7 11 8 A G E -A 17 0A 29 -2,-0.3 2,-0.3 6,-0.2 6,-0.2 -0.551 66.6 -91.4 105.2-170.4 34.7 10.0 28.7 12 9 A K E > -A 16 0A 80 4,-0.9 4,-2.2 -2,-0.2 147,-0.1 -0.862 33.6 -97.4-141.0 173.6 31.6 7.8 28.7 13 10 A S T 4 S+ 0 0 8 -2,-0.3 313,-0.2 1,-0.2 314,-0.2 0.740 118.7 55.4 -66.7 -22.3 29.7 5.4 26.5 14 11 A G T 4 S+ 0 0 21 2,-0.1 -1,-0.2 1,-0.1 209,-0.1 0.894 123.6 18.0 -79.5 -42.4 27.4 8.2 25.4 15 12 A Q T 4 S- 0 0 71 1,-0.2 -2,-0.2 -3,-0.1 -1,-0.1 0.524 117.3-101.6-107.0 -10.1 29.8 10.8 24.1 16 13 A G E < -A 12 0A 13 -4,-2.2 -4,-0.9 17,-0.1 2,-0.4 -0.061 25.4 -89.7 107.0 152.5 32.8 8.5 23.6 17 14 A Y E -A 11 0A 4 17,-0.3 17,-2.8 203,-0.3 2,-0.3 -0.807 45.1-172.7 -98.1 140.4 36.1 7.6 25.2 18 15 A Y E -AC 10 33A 14 -8,-2.3 -8,-1.9 -2,-0.4 2,-0.3 -0.947 16.5-152.9-137.6 156.5 39.2 9.6 24.2 19 16 A V E -AC 9 32A 1 13,-2.6 13,-3.5 -2,-0.3 2,-0.3 -0.886 30.3-106.9-123.4 154.1 42.9 9.6 24.7 20 17 A E E + C 0 31A 48 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.636 43.6 167.1 -85.0 138.5 45.3 12.6 24.7 21 18 A M E - C 0 30A 2 9,-2.6 9,-2.6 -2,-0.3 2,-0.4 -0.913 24.3-140.7-142.4 168.4 47.6 13.0 21.7 22 19 A T E -DC 89 29A 18 67,-2.4 67,-2.5 -2,-0.3 2,-0.3 -0.994 15.1-173.1-135.4 141.3 49.9 15.6 20.2 23 20 A V E > +DC 88 28A 3 5,-1.6 5,-2.1 -2,-0.4 65,-0.2 -0.980 45.6 10.5-135.0 146.5 50.4 16.5 16.5 24 21 A G T 5S- 0 0 4 63,-2.0 4,-0.2 -2,-0.3 36,-0.1 0.019 89.7 -49.8 79.5 172.0 52.9 18.8 14.7 25 22 A S T 5S+ 0 0 34 1,-0.2 36,-2.3 2,-0.2 37,-0.3 -0.981 130.1 35.6-133.4 118.9 56.0 20.7 15.9 26 23 A P T 5S- 0 0 95 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.513 120.3-103.3 -65.5 152.9 55.7 22.3 18.3 27 24 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.212 31.7-153.2 -51.2 123.1 53.4 19.6 19.7 28 25 A Q E < -C 23 0A 29 -5,-2.1 -5,-1.6 -4,-0.2 2,-0.3 -0.910 14.2-136.0-104.9 119.1 49.7 20.5 19.6 29 26 A T E +C 22 0A 56 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.563 33.0 160.3 -79.4 132.2 47.6 18.8 22.3 30 27 A L E -C 21 0A 5 -9,-2.6 -9,-2.6 -2,-0.3 2,-0.5 -0.994 38.5-122.4-149.2 146.7 44.2 17.3 21.4 31 28 A N E -C 20 0A 3 -2,-0.3 88,-2.4 -11,-0.2 89,-0.9 -0.821 31.5-158.6 -92.6 126.7 41.8 14.8 22.8 32 29 A I E -Ce 19 120A 2 -13,-3.5 -13,-2.6 -2,-0.5 89,-0.3 -0.923 15.4-124.4-116.3 123.7 41.1 12.0 20.4 33 30 A L E -Ce 18 121A 15 87,-2.6 89,-3.3 -2,-0.5 2,-0.7 -0.364 24.9-129.7 -61.4 132.3 38.1 9.6 20.4 34 31 A V E + e 0 122A 2 -17,-2.8 2,-0.5 87,-0.2 -17,-0.3 -0.778 34.7 174.6 -89.0 113.5 39.2 5.9 20.4 35 32 A D E > + e 0 123A 7 87,-2.2 89,-2.9 -2,-0.7 3,-1.0 -0.878 26.8 176.0-131.0 103.4 37.3 4.1 17.6 36 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.4 1,-0.2 182,-0.2 0.403 81.0 72.5 -80.6 5.5 37.8 0.5 16.7 37 34 A G T 3 S+ 0 0 11 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.342 100.4 33.1-101.8 5.3 35.0 1.0 14.2 38 35 A S < - 0 0 10 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.900 62.3-143.3-147.7 175.3 36.7 3.1 11.6 39 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.3 0.287 62.5 100.8-131.9 11.1 40.2 3.5 10.2 40 37 A N - 0 0 4 98,-0.1 83,-1.3 89,-0.1 2,-0.7 -0.832 56.8-146.9-103.6 139.3 40.8 7.2 9.6 41 38 A F E +F 122 0A 10 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.912 36.2 161.9 -99.5 117.0 42.8 9.5 11.9 42 39 A A E -Fg 121 103A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.999 18.7-173.7-143.0 143.3 41.1 12.9 11.7 43 40 A V E -Fg 120 104A 0 60,-2.0 62,-3.0 -2,-0.3 77,-0.3 -0.961 38.9 -93.3-135.4 152.0 41.1 16.1 13.7 44 41 A G E + g 0 105A 0 75,-3.2 11,-3.4 -2,-0.3 62,-0.1 -0.433 41.0 172.5 -60.0 133.7 39.2 19.4 13.7 45 42 A A + 0 0 9 60,-2.5 12,-0.2 9,-0.2 -1,-0.2 0.151 60.2 49.4-129.5 14.0 41.4 21.8 11.7 46 43 A A S S- 0 0 26 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.984 97.6 -76.8-151.8 153.1 39.0 24.7 11.5 47 44 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.080 50.2 173.5 -50.0 146.5 36.8 26.6 14.0 48 45 A H > - 0 0 55 3,-0.4 3,-2.0 -4,-0.1 5,-0.1 -0.943 42.5-119.3-161.3 138.3 33.6 24.9 15.1 49 46 A P T 3 S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.747 117.2 41.9 -47.0 -32.0 30.8 25.8 17.7 50 47 A F T 3 S+ 0 0 85 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.497 98.6 89.5 -98.7 -5.3 31.6 22.6 19.6 51 48 A L < - 0 0 18 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.820 45.5-177.0 -99.8 129.5 35.4 22.8 19.4 52 49 A H S S+ 0 0 164 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.506 79.6 5.1 -96.2 -8.7 37.5 24.6 22.0 53 50 A R - 0 0 88 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.966 68.0-173.2-165.1 161.7 40.7 24.0 20.1 54 51 A Y - 0 0 72 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.971 37.4 -75.0-157.6 169.1 41.8 22.5 16.8 55 52 A Y - 0 0 2 -11,-3.4 2,-0.7 -2,-0.3 -31,-0.1 -0.577 36.4-162.3 -73.8 122.7 44.8 21.4 14.6 56 53 A Q > - 0 0 63 -2,-0.4 3,-1.0 1,-0.2 4,-0.2 -0.841 6.8-174.9-111.0 94.1 46.6 24.4 13.1 57 54 A R G > S+ 0 0 50 -2,-0.7 3,-2.0 1,-0.3 6,-0.3 0.839 80.7 61.7 -54.7 -40.5 48.7 23.1 10.2 58 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.830 100.1 56.0 -59.0 -32.4 50.4 26.5 9.6 59 56 A L G < S+ 0 0 93 -3,-1.0 2,-0.5 2,-0.0 -1,-0.3 0.460 94.0 84.1 -80.3 -0.6 51.9 26.4 13.1 60 57 A S < - 0 0 10 -3,-2.0 3,-0.4 -4,-0.2 -36,-0.1 -0.912 55.9-167.9-109.6 125.9 53.5 23.0 12.4 61 58 A S S S+ 0 0 104 -36,-2.3 -1,-0.1 -2,-0.5 -3,-0.0 0.611 91.2 53.0 -82.4 -12.8 56.9 22.9 10.7 62 59 A T S S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.476 81.7 118.2 -99.6 -4.4 56.6 19.1 10.2 63 60 A Y - 0 0 52 -3,-0.4 2,-0.4 -6,-0.3 23,-0.2 -0.353 44.1-167.7 -64.1 140.1 53.2 19.3 8.5 64 61 A R E -H 85 0A 146 21,-2.4 21,-2.4 -2,-0.1 2,-0.3 -0.980 14.9-137.4-135.7 121.8 53.1 18.0 4.9 65 62 A D E -H 84 0A 77 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.576 6.2-162.4 -78.0 135.9 50.1 18.5 2.6 66 63 A L E - 0 0 71 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.357 32.2-131.7 -97.3 3.4 49.1 15.5 0.5 67 64 A R E + 0 0 212 16,-0.4 2,-0.3 1,-0.2 488,-0.3 0.912 69.2 110.4 45.9 53.2 47.2 17.7 -1.9 68 65 A K E - 0 0 79 15,-0.5 15,-3.1 486,-0.1 -2,-0.2 -0.973 60.5-130.9-156.3 140.0 44.2 15.4 -1.7 69 66 A G E -H 82 0A 7 484,-0.4 2,-0.3 -2,-0.3 13,-0.2 -0.346 22.0-173.2 -87.1 171.1 40.7 15.7 -0.3 70 67 A V E -H 81 0A 1 11,-1.9 11,-3.0 34,-0.1 2,-0.3 -0.976 9.3-178.0-162.6 149.5 38.9 13.2 1.9 71 68 A Y E -H 80 0A 22 -2,-0.3 9,-0.3 9,-0.3 34,-0.0 -0.983 8.7-158.8-148.6 153.6 35.5 12.7 3.4 72 69 A V E -H 79 0A 9 7,-2.4 7,-1.4 -2,-0.3 2,-0.6 -0.960 3.6-158.2-142.4 120.4 34.1 10.0 5.7 73 70 A P E -H 78 0A 26 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.881 15.2-170.8 -99.6 116.8 30.4 9.1 6.2 74 71 A Y - 0 0 47 3,-2.4 3,-0.2 -2,-0.6 -36,-0.0 -0.541 44.2 -97.0 -97.1 169.4 29.7 7.3 9.5 75 72 A T S S+ 0 0 115 1,-0.3 2,-0.4 -2,-0.2 -1,-0.1 0.925 120.8 18.2 -50.9 -43.4 26.4 5.7 10.4 76 73 A Q S S+ 0 0 135 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.986 126.2 7.8-133.5 121.5 25.7 9.0 12.1 77 74 A G - 0 0 14 -2,-0.4 -3,-2.4 -3,-0.2 2,-0.3 0.091 60.2-157.3 93.5 154.7 27.6 12.1 11.3 78 75 A K E -HI 73 109A 34 31,-1.8 31,-3.1 -5,-0.2 2,-0.3 -0.989 7.8-171.6-162.2 161.7 30.2 12.9 8.7 79 76 A W E -HI 72 108A 1 -7,-1.4 -7,-2.4 -2,-0.3 2,-0.3 -0.954 7.4-155.1-151.3 169.3 33.1 15.2 7.8 80 77 A E E +HI 71 107A 13 27,-2.5 26,-1.9 -2,-0.3 27,-1.8 -0.966 26.9 135.0-145.2 155.6 35.4 16.2 5.0 81 78 A G E -HI 70 105A 4 -11,-3.0 -11,-1.9 -2,-0.3 2,-0.4 -0.950 48.6 -61.6-174.1-164.8 38.8 17.7 4.9 82 79 A E E -HI 69 104A 62 22,-1.7 22,-2.7 -2,-0.3 -13,-0.2 -0.881 42.0-129.5-108.8 135.0 42.4 17.7 3.5 83 80 A L E + I 0 103A 2 -15,-3.1 -17,-2.3 -2,-0.4 -15,-0.5 -0.535 42.8 135.7 -82.6 148.0 44.8 14.9 3.8 84 81 A G E -HI 65 102A 2 18,-1.2 18,-3.4 -19,-0.3 2,-0.3 -0.951 41.3-114.9-171.1 178.7 48.3 15.4 5.0 85 82 A T E +HI 64 101A 16 -21,-2.4 -21,-2.4 -2,-0.3 2,-0.3 -0.930 31.1 158.4-131.1 155.8 51.0 13.9 7.4 86 83 A D E - I 0 100A 0 14,-1.4 14,-1.8 -2,-0.3 2,-0.2 -0.969 47.5 -77.3-166.0 164.6 52.6 15.2 10.5 87 84 A L E - I 0 99A 51 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.525 48.6-167.7 -73.2 135.8 54.4 13.9 13.6 88 85 A V E +DI 23 98A 2 10,-2.8 10,-2.1 -2,-0.2 2,-0.3 -0.975 9.5 177.3-129.9 142.0 52.1 12.3 16.2 89 86 A S E -DI 22 97A 27 -67,-2.5 -67,-2.4 -2,-0.4 8,-0.1 -0.954 24.0-141.0-140.2 159.0 52.7 11.3 19.8 90 87 A I > - 0 0 10 6,-0.5 3,-1.6 4,-0.5 -69,-0.2 -0.906 10.2-160.3-124.6 100.4 50.7 9.9 22.7 91 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.885 94.7 35.3 -43.3 -55.7 51.7 11.5 26.1 92 89 A H T 3 S+ 0 0 100 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.339 116.9 65.5 -99.7 51.2 50.2 8.6 28.2 93 90 A G S < S- 0 0 5 -3,-1.6 73,-0.1 -2,-0.5 -87,-0.0 -0.633 102.3 -26.3-144.6-158.5 51.2 5.9 25.7 94 91 A P - 0 0 19 0, 0.0 2,-2.5 0, 0.0 -4,-0.5 -0.353 66.1-112.9 -63.3 140.5 54.3 4.4 24.2 95 92 A N S S+ 0 0 157 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.401 79.4 104.6 -75.6 70.1 57.3 6.8 24.3 96 93 A V - 0 0 47 -2,-2.5 -6,-0.5 -6,-0.2 2,-0.4 -0.926 57.2-142.5-144.1 166.8 57.6 7.2 20.6 97 94 A T E + I 0 89A 81 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.998 22.6 178.1-135.1 128.6 56.9 9.6 17.7 98 95 A V E - 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