==== 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 10-JAN-12 3VG1 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.M.RONDEAU,E.BOURGIER . 376 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16591.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 66.5 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 . 113 30.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 43 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 2 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 5 4 1 2 5 1 0 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 0 106 0, 0.0 3,-0.0 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 108.7 -0.3 73.5 24.9 2 -1 A F >> + 0 0 62 2,-0.1 4,-1.1 1,-0.1 3,-1.1 0.436 360.0 89.4-107.5 -5.7 2.6 74.4 22.6 3 0 A V T 34 S+ 0 0 113 1,-0.3 -1,-0.1 2,-0.2 3,-0.1 0.814 87.8 51.7 -60.8 -30.8 1.6 78.0 22.1 4 1 A E T 34 S+ 0 0 117 1,-0.2 -1,-0.3 89,-0.0 -2,-0.1 0.614 106.5 54.0 -83.6 -13.7 3.6 79.0 25.2 5 2 A M T X4 S+ 0 0 4 -3,-1.1 3,-1.0 160,-0.0 161,-0.5 0.650 84.6 109.5 -89.6 -19.9 6.7 77.2 23.8 6 3 A V T 3< S+ 0 0 40 -4,-1.1 159,-0.1 1,-0.2 -3,-0.0 -0.304 85.1 10.2 -59.4 136.4 6.6 79.1 20.5 7 4 A D T 3 S+ 0 0 121 149,-0.1 158,-0.2 1,-0.1 -1,-0.2 0.839 81.8 136.1 66.5 36.0 9.3 81.6 20.0 8 5 A N < + 0 0 15 -3,-1.0 12,-0.6 84,-0.1 2,-0.3 0.351 49.4 83.0 -96.1 6.0 11.4 80.4 23.0 9 6 A L E +AB 19 164A 4 155,-2.3 155,-1.0 10,-0.1 2,-0.3 -0.856 51.0 174.8-109.6 147.3 14.7 80.6 21.2 10 7 A R E +AB 18 163A 152 8,-2.0 8,-3.1 -2,-0.3 2,-0.3 -0.888 10.5 142.3-134.9 169.2 17.0 83.5 20.5 11 8 A G E -A 17 0A 11 151,-1.3 2,-0.3 -2,-0.3 6,-0.2 -0.960 40.1-107.1 175.5 174.0 20.4 83.9 19.0 12 9 A K > - 0 0 91 4,-0.7 3,-2.6 -2,-0.3 4,-0.2 -0.926 54.1 -84.1-117.4 150.7 22.9 85.9 16.9 13 10 A S T 3 S+ 0 0 16 -2,-0.3 289,-0.3 1,-0.3 211,-0.0 -0.266 115.8 5.4 -55.0 125.8 24.0 84.9 13.4 14 11 A G T 3 S+ 0 0 24 287,-0.1 -1,-0.3 210,-0.1 210,-0.2 0.492 114.5 87.1 81.8 2.1 26.8 82.4 13.6 15 12 A Q S < S- 0 0 47 -3,-2.6 -2,-0.2 1,-0.3 98,-0.1 0.146 91.5-113.7-125.1 17.1 26.5 82.2 17.4 16 13 A G - 0 0 9 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.073 28.5 -77.8 83.2 170.7 23.9 79.5 17.8 17 14 A Y E -A 11 0A 8 17,-0.3 17,-2.9 204,-0.3 2,-0.3 -0.943 46.0-166.9-113.4 133.4 20.3 79.4 19.2 18 15 A Y E -AC 10 33A 7 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.874 11.4-156.2-126.2 155.2 19.7 79.4 22.9 19 16 A V E -AC 9 32A 1 13,-2.4 13,-2.8 -2,-0.3 2,-0.4 -0.912 29.9-107.2-122.8 150.7 16.8 78.7 25.2 20 17 A E E + C 0 31A 63 -12,-0.6 72,-0.5 -2,-0.3 2,-0.3 -0.644 44.4 170.1 -78.7 132.2 16.2 79.9 28.8 21 18 A M E - C 0 30A 0 9,-3.1 9,-2.8 -2,-0.4 2,-0.4 -0.900 23.5-141.0-131.7 164.0 16.7 77.3 31.5 22 19 A T E -DC 89 29A 15 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.982 13.7-169.7-125.0 144.8 16.9 77.3 35.3 23 20 A V E > +DC 88 28A 0 5,-2.1 5,-2.3 -2,-0.4 65,-0.2 -0.987 46.5 8.0-128.8 140.4 19.2 75.2 37.4 24 21 A G T 5S- 0 0 6 63,-2.2 36,-0.1 -2,-0.4 62,-0.1 -0.102 88.1 -46.9 92.7 174.2 19.2 74.8 41.2 25 22 A S T 5S+ 0 0 27 1,-0.2 36,-2.3 2,-0.1 37,-0.3 -0.984 131.1 29.6-133.7 121.1 16.9 75.7 44.1 26 23 A P T 5S- 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.645 121.4-103.6 -65.1 159.9 16.0 78.4 44.2 27 24 A P T 5 - 0 0 90 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.255 29.3-154.2 -61.1 133.0 16.2 78.5 40.4 28 25 A Q E < -C 23 0A 29 -5,-2.3 -5,-2.1 -4,-0.1 2,-0.4 -0.939 18.0-132.7-105.0 126.5 19.1 80.3 38.7 29 26 A T E +C 22 0A 52 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.634 33.4 163.5 -85.5 133.0 18.3 81.5 35.2 30 27 A L E -C 21 0A 2 -9,-2.8 -9,-3.1 -2,-0.4 2,-0.4 -0.989 36.7-123.6-143.1 148.6 20.8 80.9 32.4 31 28 A N E -C 20 0A 14 -2,-0.3 88,-3.4 -11,-0.2 89,-0.6 -0.831 33.3-162.5 -92.6 133.7 20.7 81.0 28.6 32 29 A I E -Ce 19 120A 1 -13,-2.8 -13,-2.4 -2,-0.4 89,-0.3 -0.965 18.7-121.2-130.4 125.1 21.7 77.6 27.1 33 30 A L E -Ce 18 121A 12 87,-3.1 89,-3.4 -2,-0.4 2,-0.7 -0.400 25.5-133.7 -63.1 130.4 22.8 76.7 23.6 34 31 A V E + e 0 122A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.796 32.8 174.9 -91.4 114.4 20.6 74.1 21.9 35 32 A D E > + e 0 123A 8 87,-2.2 89,-2.4 -2,-0.7 3,-1.0 -0.900 27.7 178.8-132.7 105.6 22.8 71.5 20.3 36 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.489 80.9 73.9 -78.8 -1.2 21.7 68.2 18.7 37 34 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.354 100.1 34.5 -95.5 6.2 25.3 67.5 17.9 38 35 A S < - 0 0 12 -3,-1.0 87,-2.9 84,-0.2 92,-0.1 -0.906 61.8-142.5-148.2 177.9 26.4 66.6 21.4 39 36 A S + 0 0 3 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.238 63.6 99.4-134.1 12.0 25.0 64.9 24.5 40 37 A N - 0 0 5 98,-0.1 83,-1.3 89,-0.1 2,-0.6 -0.880 56.7-147.4-105.3 135.6 26.4 66.8 27.6 41 38 A F E +F 122 0A 7 -2,-0.4 62,-2.6 81,-0.2 2,-0.4 -0.901 34.6 166.1 -94.2 119.8 24.5 69.4 29.5 42 39 A A E -Fg 121 103A 0 79,-2.4 79,-3.1 -2,-0.6 2,-0.4 -0.999 16.9-173.0-143.3 138.9 27.1 71.9 30.7 43 40 A V E -Fg 120 104A 0 60,-2.2 62,-3.0 -2,-0.4 77,-0.3 -0.978 36.7 -99.0-133.9 144.5 27.0 75.4 32.2 44 41 A G E + g 0 105A 1 75,-3.3 11,-3.1 -2,-0.4 62,-0.1 -0.412 41.1 171.9 -56.5 133.8 29.6 78.0 33.1 45 42 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.080 57.3 48.0-137.9 20.7 30.1 77.7 36.8 46 43 A A S S- 0 0 25 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.971 98.2 -75.3-155.2 155.3 33.1 80.0 37.3 47 44 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.199 50.6 172.5 -54.7 139.2 33.9 83.6 36.3 48 45 A H > - 0 0 51 3,-0.4 3,-1.9 -4,-0.1 5,-0.1 -0.984 42.5-119.3-147.1 145.1 35.0 84.0 32.6 49 46 A P T 3 S+ 0 0 108 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.792 115.9 46.3 -56.7 -27.4 35.6 87.2 30.7 50 47 A F T 3 S+ 0 0 82 64,-0.1 2,-0.5 -3,-0.0 65,-0.4 0.414 96.8 85.3 -98.5 -0.2 32.8 86.3 28.3 51 48 A L < - 0 0 17 -3,-1.9 -3,-0.4 1,-0.1 3,-0.1 -0.904 47.8-176.0-103.7 126.7 30.2 85.3 30.9 52 49 A H S S+ 0 0 182 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.509 80.5 8.8 -96.4 -7.3 28.0 88.0 32.5 53 50 A R S S- 0 0 91 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.963 70.3-175.5-157.4 164.2 26.5 85.4 34.8 54 51 A Y - 0 0 72 -2,-0.3 2,-0.5 -3,-0.1 -9,-0.2 -0.968 38.3 -74.7-156.5 171.6 27.1 81.7 35.8 55 52 A Y - 0 0 2 -11,-3.1 2,-0.9 -2,-0.3 -31,-0.1 -0.588 37.6-160.4 -76.0 117.9 25.9 78.7 37.8 56 53 A Q > - 0 0 66 -2,-0.5 3,-1.5 1,-0.2 4,-0.2 -0.834 7.9-175.1-103.4 98.3 26.6 79.2 41.5 57 54 A R G > S+ 0 0 44 -2,-0.9 3,-1.9 1,-0.3 6,-0.3 0.839 79.0 64.5 -63.6 -34.2 26.5 75.7 43.0 58 55 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.675 99.4 55.4 -65.5 -15.9 27.0 77.0 46.5 59 56 A L G < S+ 0 0 95 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.3 0.414 90.8 85.5 -97.5 0.7 23.7 78.8 46.3 60 57 A S X - 0 0 12 -3,-1.9 3,-0.7 -4,-0.2 -36,-0.1 -0.911 56.2-166.2-105.3 122.1 21.6 75.7 45.3 61 58 A S T 3 S+ 0 0 109 -36,-2.3 -1,-0.1 -2,-0.6 -3,-0.0 0.551 90.9 52.8 -80.7 -6.6 20.4 73.5 48.2 62 59 A T T 3 S+ 0 0 33 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.2 0.421 80.4 117.6-106.8 -0.2 19.5 70.7 45.8 63 60 A Y < - 0 0 50 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.445 43.8-167.2 -66.5 135.7 23.0 70.5 44.1 64 61 A R E -H 85 0A 132 21,-2.6 21,-2.5 -2,-0.2 2,-0.4 -0.991 15.2-138.3-125.7 125.9 24.8 67.2 44.5 65 62 A D E -H 84 0A 60 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.671 7.0-162.3 -79.8 127.4 28.5 66.9 43.6 66 63 A L E - 0 0 38 17,-2.1 18,-0.2 -2,-0.4 -1,-0.1 0.452 29.5-133.7 -88.8 -0.9 29.3 63.6 41.8 67 64 A R E + 0 0 178 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.881 66.2 117.6 49.2 46.0 33.0 64.0 42.6 68 65 A K E - 0 0 125 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.986 58.1-133.5-143.4 132.0 33.9 63.2 39.0 69 66 A G E -H 82 0A 57 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.401 19.7-164.9 -81.7 160.2 35.7 65.3 36.4 70 67 A V E -H 81 0A 9 11,-2.1 11,-2.4 34,-0.1 2,-0.4 -0.998 8.7-172.2-149.0 143.0 34.6 65.7 32.8 71 68 A Y E -H 80 0A 89 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -1.000 1.3-171.5-136.8 131.5 36.2 67.0 29.6 72 69 A V E -H 79 0A 10 7,-2.2 7,-1.6 -2,-0.4 2,-0.7 -0.943 3.6-167.3-128.4 114.2 34.6 67.6 26.2 73 70 A P E -H 78 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.876 12.1-169.4 -94.7 112.7 36.6 68.5 23.1 74 71 A Y - 0 0 54 3,-2.4 3,-0.2 -2,-0.7 -36,-0.0 -0.342 43.9 -95.2 -86.0 176.9 34.4 69.8 20.3 75 72 A T S S+ 0 0 109 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.910 121.7 16.7 -59.6 -42.4 35.7 70.3 16.7 76 73 A Q S S+ 0 0 128 1,-0.1 -1,-0.3 35,-0.0 34,-0.1 -0.993 126.7 14.9-129.8 127.3 36.2 73.9 17.8 77 74 A G - 0 0 5 -2,-0.4 -3,-2.4 -3,-0.2 2,-0.3 0.117 59.6-157.8 93.7 150.3 36.3 74.8 21.5 78 75 A K E -HI 73 109A 73 31,-1.4 31,-2.9 -5,-0.2 2,-0.3 -0.985 4.5-166.8-157.4 155.8 36.6 72.7 24.6 79 76 A W E -HI 72 108A 0 -7,-1.6 -7,-2.2 -2,-0.3 2,-0.3 -0.983 8.6-152.7-143.6 158.8 35.9 72.8 28.3 80 77 A E E +HI 71 107A 106 27,-3.1 26,-2.1 -2,-0.3 27,-2.0 -0.940 31.4 138.6-122.8 151.8 36.7 71.0 31.5 81 78 A G E -HI 70 105A 7 -11,-2.4 -11,-2.1 -2,-0.3 2,-0.4 -0.936 46.1 -82.1-169.3-167.7 34.5 70.8 34.6 82 79 A E E -HI 69 104A 81 22,-2.1 22,-3.1 -2,-0.3 -13,-0.2 -0.953 37.3-126.6-121.9 134.5 33.0 68.9 37.5 83 80 A L E + I 0 103A 4 -15,-3.1 -17,-2.1 -2,-0.4 -15,-0.5 -0.506 41.6 137.9 -80.3 145.2 30.0 66.6 37.3 84 81 A G E -HI 65 102A 1 18,-1.6 18,-2.9 -19,-0.3 2,-0.3 -0.938 40.8-114.2-161.4-175.6 27.0 66.9 39.6 85 82 A T E +HI 64 101A 21 -21,-2.5 -21,-2.6 -2,-0.3 2,-0.3 -0.968 34.6 152.9-129.4 149.6 23.2 66.7 39.6 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.3 -2,-0.3 2,-0.4 -0.952 48.6 -75.2-158.6 176.5 20.6 69.4 40.3 87 84 A L E - I 0 99A 48 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.655 46.6-168.7 -84.4 134.6 17.0 70.3 39.4 88 85 A V E +DI 23 98A 1 10,-3.2 10,-2.3 -2,-0.4 2,-0.3 -0.960 8.7 177.2-128.5 139.8 16.5 71.8 35.9 89 86 A S E -DI 22 97A 28 -67,-2.0 -67,-2.3 -2,-0.4 8,-0.1 -0.935 25.2-142.4-133.9 159.1 13.5 73.5 34.4 90 87 A I > - 0 0 7 6,-0.6 3,-2.6 4,-0.5 6,-0.2 -0.901 14.5-160.7-121.3 100.7 12.7 75.1 31.0 91 88 A P T 3 S+ 0 0 59 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.852 92.6 34.2 -52.4 -42.2 10.5 78.2 31.8 92 89 A H T 3 S+ 0 0 100 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.018 117.9 62.8-104.8 29.3 9.2 78.4 28.3 93 90 A G S < S- 0 0 6 -3,-2.6 74,-0.1 1,-0.3 -87,-0.1 -0.280 104.9 -18.9-121.2-147.0 9.2 74.7 27.7 94 91 A P - 0 0 22 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.309 66.7-114.8 -61.6 144.5 7.3 71.8 29.3 95 92 A N S S+ 0 0 162 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.410 80.1 103.9 -81.4 65.1 5.9 72.6 32.8 96 93 A V - 0 0 43 -2,-2.3 -6,-0.6 -6,-0.2 2,-0.4 -0.958 57.8-144.6-142.4 157.7 8.1 70.1 34.5 97 94 A T E - 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