==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 17-JUL-12 3VV8 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.YONEZAWA,T.YAMAMOTO,H.YAMAKAWA,C.MUTO,M.HOSONO,K.HATTORI, . 358 5 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15111.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 248 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 29.9 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 . 1 0.3 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 . 46 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 23 6.4 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 1 0 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 2 3 4 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 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 -1 A F > 0 0 99 0, 0.0 3,-0.8 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 53.4 16.2 28.2 17.3 2 0 A V G > + 0 0 120 1,-0.3 3,-0.9 2,-0.2 170,-0.0 0.828 360.0 71.1 -77.9 -31.8 19.6 29.1 18.6 3 1 A E G 3 S+ 0 0 108 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.819 109.0 37.3 -46.9 -29.5 21.1 26.5 16.4 4 2 A M G X S+ 0 0 2 -3,-0.8 3,-1.4 161,-0.0 162,-0.6 0.486 85.2 117.2-109.4 -8.5 20.2 28.9 13.6 5 3 A V T < S+ 0 0 51 -3,-0.9 160,-0.1 -4,-0.5 -3,-0.0 -0.400 87.6 9.8 -60.3 133.6 20.8 32.3 15.1 6 4 A D T 3 S+ 0 0 80 149,-0.1 -1,-0.3 1,-0.1 159,-0.2 0.773 81.8 138.6 71.5 25.2 23.5 34.2 13.2 7 5 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.353 49.6 86.4 -82.0 4.8 23.6 31.6 10.3 8 6 A L E +AB 18 164A 0 156,-2.1 156,-1.4 10,-0.1 2,-0.2 -0.897 50.5 171.0-112.4 138.5 23.9 34.4 7.7 9 7 A R E +AB 17 163A 103 8,-2.1 8,-2.5 -2,-0.4 2,-0.3 -0.807 8.3 140.9-132.7 173.9 27.0 36.2 6.5 10 8 A G E -AB 16 162A 2 152,-0.8 152,-1.6 -2,-0.2 2,-0.4 -0.983 42.5 -99.2 172.3 177.1 27.8 38.7 3.7 11 9 A K E > - B 0 161A 84 4,-0.6 3,-3.0 -2,-0.3 4,-0.4 -0.971 58.4 -82.0-123.4 143.6 29.7 41.7 2.4 12 10 A S T 3 S+ 0 0 63 148,-2.6 149,-0.1 -2,-0.4 -2,-0.0 -0.193 116.0 2.5 -47.9 115.3 28.2 45.1 2.3 13 11 A G T 3 S+ 0 0 47 210,-0.0 -1,-0.3 211,-0.0 211,-0.1 0.371 110.8 90.9 89.7 -2.9 26.1 45.3 -0.9 14 12 A Q S < S- 0 0 47 -3,-3.0 -2,-0.2 1,-0.3 98,-0.1 0.327 90.3-115.5-108.9 5.9 26.8 41.7 -2.0 15 13 A G - 0 0 21 -4,-0.4 -4,-0.6 17,-0.1 2,-0.4 -0.090 31.4 -67.1 93.7 171.9 23.7 40.1 -0.2 16 14 A Y E -A 10 0A 11 205,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.861 47.4-171.0-101.6 141.5 23.2 37.6 2.6 17 15 A Y E -AC 9 32A 29 -8,-2.5 -8,-2.1 -2,-0.4 2,-0.4 -0.931 10.5-155.2-132.2 154.6 24.1 34.0 2.2 18 16 A V E -AC 8 31A 3 13,-2.9 13,-2.3 -2,-0.3 2,-0.2 -0.962 28.7-108.4-127.9 142.4 23.6 30.8 4.2 19 17 A E E + C 0 30A 68 -12,-0.6 72,-0.4 -2,-0.4 2,-0.3 -0.498 44.5 168.6 -72.3 134.6 25.7 27.7 4.2 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.4 -2,-0.2 2,-0.4 -0.906 26.2-136.8-136.3 165.4 24.2 24.7 2.5 21 19 A T E -DC 88 28A 16 67,-2.7 67,-2.1 -2,-0.3 2,-0.4 -0.983 15.1-168.0-122.4 141.3 25.3 21.2 1.4 22 20 A V E > +DC 87 27A 0 5,-2.0 5,-3.4 -2,-0.4 65,-0.2 -0.948 48.6 0.3-122.8 145.8 24.3 19.6 -1.9 23 21 A G T 5S- 0 0 5 63,-0.8 4,-0.1 -2,-0.4 36,-0.1 0.288 87.5 -48.2 72.9 168.1 24.9 16.0 -2.8 24 22 A S T 5S+ 0 0 29 2,-0.2 36,-2.4 -3,-0.0 37,-0.3 -0.983 130.3 32.0-128.1 121.2 26.3 12.8 -1.2 25 23 A P T 5S- 0 0 95 0, 0.0 2,-0.3 0, 0.0 36,-0.1 0.629 121.6-105.0 -62.8 168.7 28.8 13.0 0.1 26 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.487 27.0-155.0 -80.0 129.7 27.9 16.6 0.9 27 25 A Q E < -C 22 0A 27 -5,-3.4 -5,-2.0 -2,-0.3 2,-0.3 -0.906 17.6-137.1-101.2 115.2 29.4 19.5 -1.0 28 26 A T E +C 21 0A 71 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.551 30.9 167.5 -71.6 133.3 29.4 22.8 1.1 29 27 A L E -C 20 0A 2 -9,-2.4 -9,-2.5 -2,-0.3 2,-0.5 -0.992 36.0-122.3-143.9 144.6 28.4 26.0 -0.7 30 28 A N E -C 19 0A 18 -2,-0.3 88,-2.4 -11,-0.2 89,-1.0 -0.811 33.3-164.7 -86.2 127.4 27.5 29.5 0.3 31 29 A I E -Ce 18 119A 0 -13,-2.3 -13,-2.9 -2,-0.5 89,-0.2 -0.957 17.5-126.6-125.8 123.0 24.1 30.4 -1.0 32 30 A L E -Ce 17 120A 19 87,-2.9 89,-3.3 -2,-0.5 2,-0.8 -0.420 23.9-128.2 -68.3 130.7 22.5 33.8 -1.3 33 31 A V E + e 0 121A 1 -17,-3.1 2,-0.6 -2,-0.2 -17,-0.3 -0.705 32.8 178.4 -85.9 110.0 19.1 34.1 0.4 34 32 A D E > + e 0 122A 19 87,-2.1 89,-2.6 -2,-0.8 3,-1.3 -0.837 22.7 175.6-123.8 97.9 16.7 35.6 -2.1 35 33 A T T 3 S+ 0 0 0 -2,-0.6 156,-0.4 1,-0.2 184,-0.2 0.538 81.3 70.0 -75.4 -0.6 13.0 36.2 -1.2 36 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.438 102.0 37.6 -95.4 -1.7 12.7 37.8 -4.6 37 35 A S < - 0 0 31 -3,-1.3 87,-3.1 84,-0.1 86,-0.4 -0.884 62.6-144.2-143.5 176.6 13.1 34.7 -6.7 38 36 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.3 0.300 61.2 100.9-131.6 5.4 12.1 31.0 -6.6 39 37 A N - 0 0 13 89,-0.1 83,-2.1 98,-0.1 2,-0.7 -0.794 57.0-145.5 -99.9 138.1 14.9 29.0 -8.1 40 38 A F E +F 121 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.910 38.2 164.1 -94.1 113.7 17.6 27.0 -6.3 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-3.2 -2,-0.7 2,-0.3 -0.997 15.8-175.3-138.1 132.4 20.6 27.5 -8.6 42 40 A V E -Fg 119 103A 0 60,-2.4 62,-3.7 -2,-0.4 77,-0.3 -0.977 35.9-101.0-130.7 145.3 24.3 26.9 -8.0 43 41 A G E + g 0 104A 1 75,-2.9 11,-3.1 -2,-0.3 62,-0.1 -0.433 37.8 176.3 -57.3 129.4 27.5 27.5 -9.9 44 42 A A + 0 0 16 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.255 57.5 59.8-123.4 8.6 28.5 24.0 -11.4 45 43 A A S S- 0 0 40 59,-0.4 2,-2.4 7,-0.1 9,-0.1 -0.928 98.7 -91.5-137.6 154.0 31.6 25.0 -13.5 46 44 A P - 0 0 91 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.395 48.6-179.0 -74.3 67.8 34.9 26.6 -12.4 47 45 A H > - 0 0 60 -2,-2.4 3,-1.1 1,-0.1 59,-0.0 -0.452 35.4-121.5 -60.1 138.2 34.0 30.3 -12.9 48 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.757 108.8 50.4 -54.1 -34.2 37.0 32.4 -12.0 49 47 A F T 3 S+ 0 0 79 64,-0.0 65,-0.4 62,-0.0 2,-0.2 0.589 91.1 96.9 -84.9 -13.9 35.2 34.4 -9.3 50 48 A L < - 0 0 23 -3,-1.1 3,-0.1 1,-0.1 68,-0.1 -0.507 57.6-157.9 -79.0 142.7 33.8 31.4 -7.5 51 49 A H S S- 0 0 109 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.743 80.7 -6.1 -83.9 -29.6 35.5 29.9 -4.4 52 50 A R - 0 0 80 -22,-0.1 -1,-0.3 -7,-0.1 2,-0.3 -0.972 66.2-159.6-159.4 162.5 33.8 26.5 -5.0 53 51 A Y - 0 0 77 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.3 -0.982 33.7 -86.9-149.7 160.3 31.1 24.9 -7.2 54 52 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.560 34.3-163.5 -69.6 116.0 28.7 22.0 -7.5 55 53 A Q > - 0 0 58 -2,-0.5 3,-1.5 1,-0.2 4,-0.2 -0.864 6.6-175.1-102.4 97.6 30.5 19.0 -9.0 56 54 A R G > S+ 0 0 48 -2,-0.8 3,-1.7 1,-0.3 6,-0.2 0.790 77.6 70.1 -61.8 -26.2 27.7 16.7 -10.1 57 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.690 98.2 50.3 -67.8 -17.1 30.2 14.0 -11.1 58 56 A L G < S+ 0 0 100 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.3 0.397 92.0 95.3 -98.6 -1.0 31.0 13.4 -7.4 59 57 A S < - 0 0 14 -3,-1.7 3,-0.4 -4,-0.2 -36,-0.1 -0.840 49.2-171.7-104.8 122.0 27.4 13.0 -6.3 60 58 A S S S+ 0 0 99 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.652 88.9 50.8 -79.5 -15.7 25.8 9.6 -6.0 61 59 A T S S+ 0 0 30 -37,-0.3 -1,-0.2 -36,-0.1 -38,-0.1 0.451 81.1 120.0-107.2 -1.2 22.3 11.0 -5.4 62 60 A Y - 0 0 51 -3,-0.4 2,-0.4 -6,-0.2 23,-0.2 -0.330 40.3-170.6 -62.8 142.1 22.3 13.4 -8.4 63 61 A R E -H 84 0A 144 21,-1.8 21,-2.1 -2,-0.0 2,-0.4 -1.000 18.2-129.9-138.8 138.4 19.5 12.9 -11.0 64 62 A D E -H 83 0A 82 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.701 8.9-164.1 -93.8 131.6 19.3 14.6 -14.3 65 63 A L E - 0 0 62 17,-1.9 18,-0.2 -2,-0.4 -1,-0.1 0.324 34.8-133.6 -93.0 6.3 16.0 16.3 -15.3 66 64 A R E + 0 0 133 16,-0.4 2,-0.3 1,-0.1 17,-0.1 0.768 69.7 106.0 50.7 31.9 17.3 16.4 -18.9 67 65 A K E - 0 0 77 15,-0.5 15,-2.7 2,-0.0 -2,-0.2 -0.985 56.9-143.7-140.7 150.8 16.1 20.0 -19.2 68 66 A G E -H 81 0A 46 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.629 8.6-147.4-109.7 169.5 17.9 23.3 -19.3 69 67 A V E -H 80 0A 10 11,-1.9 11,-1.6 -2,-0.2 2,-0.5 -0.999 5.5-163.8-140.3 142.5 17.0 26.8 -18.0 70 68 A Y E -H 79 0A 122 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.964 7.5-174.9-131.6 116.6 17.6 30.4 -19.2 71 69 A V E +H 78 0A 14 7,-3.2 7,-1.4 -2,-0.5 2,-0.2 -0.721 4.0 177.9-118.4 80.1 17.2 33.2 -16.7 72 70 A P E +H 77 0A 79 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.530 12.4 166.1 -67.9 147.5 17.6 36.6 -18.2 73 71 A Y - 0 0 88 3,-2.4 3,-0.3 -2,-0.2 -2,-0.0 -0.842 58.4 -56.9-145.6-171.6 16.9 39.4 -15.8 74 72 A T S S+ 0 0 147 -2,-0.3 2,-0.1 1,-0.2 3,-0.1 0.772 123.6 7.6 -38.9 -46.3 17.6 43.1 -15.7 75 73 A Q S S- 0 0 67 1,-0.2 -1,-0.2 34,-0.1 2,-0.1 -0.435 122.3 -11.8 173.0 110.5 21.4 42.5 -16.3 76 74 A G - 0 0 12 -3,-0.3 -3,-2.4 32,-0.2 2,-0.3 -0.142 61.9-125.6-117.4 -99.0 22.5 40.0 -16.9 77 75 A K E -HI 72 108A 38 31,-1.7 31,-2.3 -5,-0.2 2,-0.3 -0.979 1.0-147.3-155.4 162.0 21.6 36.3 -16.9 78 76 A W E -HI 71 107A 13 -7,-1.4 -7,-3.2 -2,-0.3 2,-0.3 -0.982 11.1-170.6-131.8 153.1 22.3 32.7 -15.8 79 77 A E E +HI 70 106A 62 27,-2.9 26,-2.1 -2,-0.3 27,-1.7 -0.960 17.1 155.0-132.7 155.8 21.7 29.4 -17.5 80 78 A G E -HI 69 104A 4 -11,-1.6 -11,-1.9 -2,-0.3 2,-0.5 -0.919 40.9 -92.7-164.0-173.5 22.0 25.9 -16.1 81 79 A E E -HI 68 103A 79 22,-1.9 22,-2.8 -2,-0.3 -13,-0.2 -0.973 37.9-127.0-122.3 123.0 21.0 22.3 -16.2 82 80 A L E + I 0 102A 5 -15,-2.7 -17,-1.9 -2,-0.5 -15,-0.5 -0.411 46.3 133.3 -74.4 145.1 18.1 21.0 -14.2 83 81 A G E -HI 64 101A 0 18,-0.8 18,-2.9 -19,-0.3 2,-0.3 -0.904 41.8-119.5-165.9-178.5 18.6 18.1 -11.9 84 82 A T E +HI 63 100A 15 -21,-2.1 -21,-1.8 -2,-0.3 2,-0.3 -0.896 31.6 153.7-133.8 170.3 17.8 17.0 -8.3 85 83 A D E - I 0 99A 0 14,-1.2 14,-2.2 -2,-0.3 2,-0.7 -0.973 49.1 -66.5-179.2 172.7 19.9 16.0 -5.3 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-0.8 12,-0.2 2,-0.4 -0.695 47.9-168.2 -85.1 115.3 20.0 15.9 -1.5 87 85 A V E +DI 22 97A 3 10,-3.6 10,-2.1 -2,-0.7 2,-0.3 -0.869 9.5 172.4-106.1 135.7 20.1 19.3 0.1 88 86 A S E -D 21 0A 32 -67,-2.1 -67,-2.7 -2,-0.4 8,-0.1 -0.903 24.7-142.0-130.5 166.4 20.9 20.0 3.7 89 87 A I > - 0 0 11 6,-0.5 3,-1.3 4,-0.4 -69,-0.2 -0.887 8.9-154.7-132.6 98.9 21.5 23.2 5.8 90 88 A P T 3 S+ 0 0 53 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.790 95.1 34.6 -44.0 -48.0 24.2 22.8 8.4 91 89 A H T 3 S+ 0 0 95 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.478 113.2 68.7-106.4 59.8 22.8 25.5 10.7 92 90 A G S < S- 0 0 2 -3,-1.3 75,-0.0 -2,-0.3 77,-0.0 -0.583 100.3 -31.9-143.6-155.8 19.2 25.0 10.0 93 91 A P - 0 0 18 0, 0.0 2,-1.5 0, 0.0 -4,-0.4 -0.217 66.5-104.6 -64.1 160.9 16.8 22.2 10.8 94 92 A N S S+ 0 0 160 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.583 80.8 103.3 -90.9 74.8 18.1 18.7 11.0 95 93 A V - 0 0 44 -2,-1.5 -6,-0.5 -6,-0.2 2,-0.4 -0.933 55.0-145.2-146.8 165.4 16.8 17.3 7.8 96 94 A T - 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