==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=16-NOV-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 09-JAN-12 3VF3 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 375 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16742.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 67.5 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 . 114 30.4 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 . 2 0.5 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 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 . 3 4 2 3 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 -2 A S >> 0 0 94 0, 0.0 3,-0.8 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 144.0 1.6 77.3 26.6 2 -1 A F H >> + 0 0 72 1,-0.3 3,-1.5 2,-0.2 4,-1.0 0.863 360.0 61.8 -61.9 -36.7 3.4 77.5 23.2 3 0 A V H 34 S+ 0 0 103 1,-0.3 3,-0.3 2,-0.2 -1,-0.3 0.826 100.9 54.3 -59.3 -30.8 2.5 81.2 22.8 4 1 A E H <4 S+ 0 0 129 -3,-0.8 -1,-0.3 1,-0.2 -2,-0.2 0.675 107.8 50.8 -75.8 -17.1 4.5 81.8 26.1 5 2 A M H X< S+ 0 0 4 -3,-1.5 3,-1.2 -4,-0.5 160,-0.6 0.581 82.2 113.0 -98.2 -14.2 7.5 80.1 24.5 6 3 A V T 3< S+ 0 0 45 -4,-1.0 158,-0.1 -3,-0.3 -3,-0.0 -0.336 84.4 12.5 -61.0 139.2 7.6 82.1 21.3 7 4 A D T 3 S+ 0 0 118 149,-0.1 -1,-0.3 1,-0.1 157,-0.2 0.786 82.3 135.5 63.8 31.5 10.6 84.4 20.9 8 5 A N < + 0 0 18 -3,-1.2 12,-0.6 84,-0.1 2,-0.3 0.388 51.0 81.3 -90.0 4.1 12.4 82.8 23.8 9 6 A L E +AB 19 163A 1 154,-2.4 154,-1.2 10,-0.1 2,-0.3 -0.853 52.0 177.8-108.9 148.1 15.7 82.7 21.9 10 7 A R E +A 18 0A 154 8,-2.0 8,-2.9 -2,-0.3 2,-0.3 -0.887 34.8 60.2-130.9 168.1 18.3 85.4 21.3 11 8 A G E -A 17 0A 29 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.706 66.1 -71.1 115.5-162.1 21.6 85.4 19.5 12 9 A K E > -A 16 0A 83 4,-2.3 4,-0.9 -2,-0.3 147,-0.1 -0.808 26.7-116.9-137.2 161.1 23.3 84.7 16.2 13 10 A S T 4 S+ 0 0 9 -2,-0.3 313,-0.2 2,-0.2 3,-0.1 0.943 117.3 48.2 -62.5 -46.9 24.2 82.0 13.7 14 11 A G T 4 S+ 0 0 27 1,-0.2 209,-0.2 2,-0.1 -1,-0.1 0.860 126.7 24.1 -67.5 -40.2 27.9 82.9 14.3 15 12 A Q T 4 S- 0 0 88 1,-0.2 -1,-0.2 207,-0.1 -2,-0.2 0.327 115.8-115.4-107.9 5.8 27.9 82.9 18.1 16 13 A G E < -A 12 0A 6 -4,-0.9 -4,-2.3 -3,-0.1 2,-0.4 -0.013 26.1 -77.9 90.2 167.8 24.9 80.7 18.5 17 14 A Y E -A 11 0A 3 17,-0.4 17,-3.0 203,-0.3 2,-0.3 -0.885 44.1-164.6-109.8 140.3 21.3 81.0 19.9 18 15 A Y E -AC 10 33A 10 -8,-2.9 -8,-2.0 -2,-0.4 2,-0.3 -0.916 11.3-156.7-130.8 153.7 20.6 80.9 23.6 19 16 A V E -AC 9 32A 0 13,-2.5 13,-2.9 -2,-0.3 2,-0.3 -0.900 30.7-107.9-121.0 149.8 17.6 80.5 26.0 20 17 A E E + C 0 31A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.622 45.2 167.8 -77.1 135.4 17.3 81.7 29.5 21 18 A M E - C 0 30A 1 9,-2.9 9,-2.7 -2,-0.3 2,-0.4 -0.919 24.3-138.4-135.8 165.4 17.4 79.0 32.2 22 19 A T E -DC 89 29A 17 67,-2.5 67,-1.9 -2,-0.3 2,-0.4 -0.973 12.9-168.2-123.5 148.6 17.8 78.8 35.9 23 20 A V E > +DC 88 28A 2 5,-2.1 5,-2.3 -2,-0.4 65,-0.2 -0.990 47.2 5.6-129.7 142.6 19.8 76.4 38.0 24 21 A G T 5S- 0 0 5 63,-2.3 4,-0.1 -2,-0.4 36,-0.1 -0.058 88.3 -45.6 88.6 175.4 19.7 75.8 41.8 25 22 A S T 5S+ 0 0 27 2,-0.1 36,-2.1 1,-0.1 37,-0.3 -0.986 130.4 30.4-133.2 120.0 17.6 76.9 44.7 26 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.635 121.3-101.8 -63.2 160.7 17.0 79.8 44.9 27 24 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.280 30.2-154.2 -61.9 133.2 17.1 80.0 41.1 28 25 A Q E < -C 23 0A 31 -5,-2.3 -5,-2.1 -4,-0.1 2,-0.3 -0.950 17.7-135.2-106.4 121.5 20.2 81.4 39.4 29 26 A T E +C 22 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.587 32.5 163.5 -81.9 132.2 19.5 82.9 36.0 30 27 A L E -C 21 0A 4 -9,-2.7 -9,-2.9 -2,-0.3 2,-0.5 -0.980 37.2-122.1-141.5 151.9 21.9 82.1 33.1 31 28 A N E -C 20 0A 15 -2,-0.3 88,-3.3 -11,-0.2 89,-0.7 -0.859 33.8-162.2 -93.7 133.8 21.8 82.3 29.3 32 29 A I E -Ce 19 120A 1 -13,-2.9 -13,-2.5 -2,-0.5 89,-0.3 -0.964 18.3-122.6-129.1 126.2 22.4 78.9 27.8 33 30 A L E -Ce 18 121A 14 87,-3.0 89,-3.3 -2,-0.4 2,-0.7 -0.429 25.1-133.0 -63.4 131.0 23.4 78.0 24.2 34 31 A V E + e 0 122A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.799 32.0 178.3 -90.8 114.4 21.0 75.7 22.5 35 32 A D E > + e 0 123A 9 87,-2.4 89,-2.5 -2,-0.7 3,-1.0 -0.887 26.4 176.4-129.3 102.6 23.0 72.9 20.9 36 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.487 80.5 71.6 -79.5 0.1 21.5 69.9 19.0 37 34 A G T 3 S+ 0 0 11 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.299 101.6 33.4 -98.9 9.1 25.0 68.8 18.2 38 35 A S < - 0 0 12 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.927 62.6-141.3-153.2 176.0 26.0 67.6 21.7 39 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.247 62.7 99.7-134.6 12.9 24.4 66.0 24.8 40 37 A N - 0 0 6 89,-0.1 83,-1.3 98,-0.1 2,-0.6 -0.871 56.3-146.7-104.1 137.0 26.0 67.6 27.9 41 38 A F E +F 122 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.913 35.3 164.6 -95.1 117.8 24.4 70.4 30.0 42 39 A A E -Fg 121 103A 0 79,-2.3 79,-3.0 -2,-0.6 2,-0.4 -0.997 16.9-172.6-141.3 141.0 27.3 72.5 31.2 43 40 A V E -Fg 120 104A 0 60,-2.4 62,-2.9 -2,-0.4 77,-0.3 -0.981 37.0 -97.4-134.6 144.7 27.5 76.0 32.8 44 41 A G E + g 0 105A 0 75,-3.3 11,-2.9 -2,-0.4 62,-0.1 -0.391 40.7 173.9 -54.1 132.7 30.3 78.3 33.8 45 42 A A + 0 0 11 60,-2.1 12,-0.2 9,-0.2 -1,-0.1 0.129 58.2 45.7-135.1 16.4 30.9 77.7 37.5 46 43 A A S S- 0 0 30 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.975 98.3 -74.9-154.0 157.1 34.0 79.9 38.1 47 44 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.207 50.6 170.1 -58.1 144.3 35.1 83.4 37.1 48 45 A H > - 0 0 58 3,-0.3 3,-1.9 -4,-0.1 59,-0.0 -0.972 43.0-119.0-154.1 143.4 36.2 83.9 33.5 49 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.788 115.2 45.5 -57.0 -28.2 37.0 87.1 31.6 50 47 A F T 3 S+ 0 0 81 64,-0.1 2,-0.5 62,-0.0 65,-0.4 0.405 93.5 95.7 -97.9 0.8 34.2 86.4 29.1 51 48 A L < - 0 0 21 -3,-1.9 -3,-0.3 1,-0.1 3,-0.1 -0.834 51.1-167.8 -97.3 126.0 31.5 85.4 31.6 52 49 A H S S- 0 0 127 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.770 79.9 -12.7 -74.1 -27.8 29.0 88.0 32.8 53 50 A R - 0 0 89 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.955 68.0-152.8-163.8 167.8 28.0 85.7 35.6 54 51 A Y - 0 0 75 -2,-0.3 2,-0.3 -3,-0.1 -9,-0.2 -0.988 32.2 -83.7-153.6 161.9 28.3 82.1 36.6 55 52 A Y - 0 0 2 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.508 35.7-160.2 -66.5 121.8 26.7 79.2 38.6 56 53 A Q > - 0 0 68 -2,-0.3 3,-1.6 1,-0.2 4,-0.2 -0.854 7.4-174.0-109.6 96.5 27.6 79.5 42.3 57 54 A R G > S+ 0 0 43 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.790 79.1 64.4 -62.6 -31.1 27.0 76.0 43.7 58 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.718 100.1 54.0 -67.4 -19.8 27.6 77.1 47.3 59 56 A L G < S+ 0 0 98 -3,-1.6 2,-0.6 1,-0.1 -1,-0.3 0.377 92.5 85.6 -95.3 3.2 24.5 79.3 47.1 60 57 A S X - 0 0 8 -3,-1.6 3,-1.0 -4,-0.2 -36,-0.1 -0.918 55.3-169.4-108.3 116.4 22.3 76.4 46.0 61 58 A S T 3 S+ 0 0 109 -36,-2.1 -1,-0.1 -2,-0.6 -3,-0.0 0.546 88.2 55.1 -79.5 -5.8 20.8 74.3 48.8 62 59 A T T 3 S+ 0 0 34 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.397 79.4 118.4-106.4 1.1 19.6 71.7 46.3 63 60 A Y < - 0 0 58 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.449 44.6-165.3 -66.7 135.8 23.0 71.1 44.7 64 61 A R E -H 85 0A 136 21,-2.6 21,-2.3 -2,-0.2 2,-0.4 -0.992 14.2-137.7-124.7 126.1 24.4 67.6 45.0 65 62 A D E -H 84 0A 66 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.659 9.6-165.9 -81.0 127.0 28.0 66.8 44.2 66 63 A L E - 0 0 58 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.499 30.7-135.9 -89.6 -6.3 28.5 63.6 42.2 67 64 A R E + 0 0 205 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.767 66.7 112.3 60.5 28.3 32.3 63.8 43.1 68 65 A K E -H 83 0A 113 15,-0.5 15,-3.0 2,-0.0 -1,-0.2 -0.946 57.5-136.1-130.3 150.9 33.2 63.0 39.5 69 66 A G E -H 82 0A 33 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.604 12.9-161.7-105.3 167.7 34.9 65.0 36.8 70 67 A V E -H 81 0A 8 11,-2.1 11,-2.6 -2,-0.2 2,-0.4 -0.992 6.1-163.9-151.3 140.2 34.2 65.5 33.1 71 68 A Y E -H 80 0A 108 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.991 7.5-171.7-126.3 129.7 36.1 66.7 30.0 72 69 A V E -H 79 0A 8 7,-2.6 7,-1.8 -2,-0.4 2,-0.6 -0.928 3.6-172.8-128.9 109.7 34.4 67.7 26.8 73 70 A P E -H 78 0A 44 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.886 9.2-171.3 -93.6 121.9 36.3 68.5 23.6 74 71 A Y - 0 0 57 3,-2.6 3,-0.2 -2,-0.6 -36,-0.0 -0.359 48.3 -87.0 -93.8-175.7 34.3 69.9 20.7 75 72 A T S S+ 0 0 96 1,-0.3 2,-0.4 -2,-0.1 -1,-0.0 0.944 123.6 12.9 -58.7 -47.4 35.5 70.4 17.1 76 73 A Q S S+ 0 0 136 35,-0.0 -1,-0.3 1,-0.0 34,-0.0 -0.992 125.0 19.0-123.1 140.1 36.7 73.8 18.4 77 74 A G - 0 0 16 -2,-0.4 -3,-2.6 -3,-0.2 2,-0.3 0.219 59.6-158.1 86.9 150.0 36.8 74.7 22.1 78 75 A K E -HI 73 109A 83 31,-1.6 31,-2.5 -5,-0.2 2,-0.3 -0.986 4.9-165.4-157.6 159.2 36.8 72.5 25.2 79 76 A W E -HI 72 108A 2 -7,-1.8 -7,-2.6 -2,-0.3 2,-0.4 -0.980 9.8-148.9-146.0 162.0 36.0 72.6 28.9 80 77 A E E +HI 71 107A 108 27,-3.0 26,-2.1 -2,-0.3 27,-1.8 -0.970 30.3 154.7-128.5 143.5 36.6 70.6 32.1 81 78 A G E -HI 70 105A 3 -11,-2.6 -11,-2.1 -2,-0.4 2,-0.4 -0.930 41.2 -97.9-157.5 179.7 34.2 70.5 35.0 82 79 A E E -HI 69 104A 83 22,-2.3 22,-3.1 -2,-0.3 2,-0.3 -0.934 37.8-129.6-112.2 133.6 32.8 68.8 38.0 83 80 A L E +HI 68 103A 5 -15,-3.0 -17,-2.1 -2,-0.4 -15,-0.5 -0.580 41.8 136.6 -85.4 141.0 29.6 66.8 37.8 84 81 A G E -HI 65 102A 2 18,-1.8 18,-2.9 -2,-0.3 2,-0.3 -0.918 41.8-115.0-156.8-176.9 26.6 67.3 40.1 85 82 A T E +HI 64 101A 22 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.962 35.3 152.5-128.1 154.7 22.8 67.5 40.0 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.4 -2,-0.3 2,-0.3 -0.957 48.8 -71.0-163.5 174.5 20.5 70.4 40.8 87 84 A L E - I 0 99A 49 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.616 48.1-171.4 -83.3 135.6 17.1 71.8 40.0 88 85 A V E +DI 23 98A 1 10,-3.1 10,-2.3 -2,-0.3 2,-0.3 -0.968 8.0 174.2-130.8 139.0 16.7 73.4 36.5 89 86 A S E -DI 22 97A 23 -67,-1.9 -67,-2.5 -2,-0.4 8,-0.1 -0.955 27.2-140.9-139.3 161.6 14.0 75.4 34.9 90 87 A I > - 0 0 5 6,-0.6 3,-2.6 4,-0.5 6,-0.2 -0.909 15.0-159.9-121.8 101.1 13.3 77.3 31.7 91 88 A P T 3 S+ 0 0 57 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.845 93.7 34.6 -52.2 -42.1 11.4 80.5 32.6 92 89 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.082 117.1 66.4-104.8 32.1 10.0 81.0 29.0 93 90 A G S < S- 0 0 10 -3,-2.6 -87,-0.1 1,-0.4 73,-0.1 -0.276 102.8 -20.5-120.9-147.1 9.7 77.2 28.4 94 91 A P - 0 0 17 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.271 67.8-110.4 -63.0 152.1 7.5 74.5 29.9 95 92 A N S S+ 0 0 168 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.388 82.9 97.1 -85.1 61.0 6.0 75.2 33.3 96 93 A V - 0 0 41 -2,-2.0 -6,-0.6 -6,-0.2 2,-0.4 -0.956 58.0-146.6-144.5 159.7 8.1 72.7 35.2 97 94 A T E - 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