==== 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 3VV6 . 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, . 360 5 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15112.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 68.3 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 . 108 30.0 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 . 3 0.8 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-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 . 42 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.2 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 3 4 1 3 4 0 1 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 . 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 -3 A G 0 0 60 0, 0.0 173,-1.7 0, 0.0 174,-0.4 0.000 360.0 360.0 360.0 6.6 9.0 30.1 19.1 2 -2 A S + 0 0 92 171,-0.2 2,-0.1 172,-0.1 171,-0.1 -0.924 360.0 165.2-154.5 122.4 12.8 29.5 19.5 3 -1 A F >> + 0 0 44 -2,-0.3 3,-1.8 1,-0.1 4,-0.8 -0.561 5.1 166.5-141.5 64.9 15.2 28.2 16.8 4 0 A V G >4 S+ 0 0 114 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.812 73.4 65.8 -58.5 -35.3 18.7 29.0 18.1 5 1 A E G 34 S+ 0 0 102 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.791 107.9 41.5 -55.3 -30.0 20.3 26.7 15.5 6 2 A M G X4 S+ 0 0 4 -3,-1.8 3,-1.5 2,-0.0 161,-0.7 0.581 85.8 111.2 -98.6 -15.2 19.1 29.2 12.8 7 3 A V T << S+ 0 0 54 -4,-0.8 159,-0.1 -3,-0.6 -3,-0.0 -0.427 89.5 9.7 -62.1 133.7 19.8 32.5 14.5 8 4 A D T 3 S+ 0 0 86 149,-0.1 -1,-0.3 -2,-0.1 158,-0.2 0.689 84.7 135.0 67.8 25.2 22.7 34.4 12.8 9 5 A N < + 0 0 15 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.348 50.3 83.5 -83.0 4.3 22.7 31.9 9.8 10 6 A L E +AB 20 165A 0 155,-2.3 155,-1.3 10,-0.1 2,-0.3 -0.914 50.9 167.0-111.6 139.2 22.9 34.8 7.3 11 7 A R E +AB 19 164A 102 8,-2.3 8,-3.3 -2,-0.4 2,-0.3 -0.828 8.7 133.4-134.4 175.2 26.0 36.7 6.1 12 8 A G E -AB 18 163A 1 151,-0.9 151,-1.3 -2,-0.3 2,-0.4 -0.970 46.7 -94.8 170.0-174.5 26.8 39.1 3.3 13 9 A K > - 0 0 59 4,-0.7 3,-2.7 -2,-0.3 4,-0.2 -0.986 57.4 -81.1-127.7 143.6 28.5 42.3 2.4 14 10 A S T 3 S+ 0 0 66 -2,-0.4 211,-0.0 1,-0.3 4,-0.0 -0.078 115.5 6.8 -44.7 130.8 26.7 45.7 2.1 15 11 A G T 3 S+ 0 0 37 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.356 112.1 87.2 75.9 -3.3 24.8 46.0 -1.2 16 12 A Q S < S- 0 0 52 -3,-2.7 -2,-0.2 1,-0.3 102,-0.1 0.189 93.8-110.8-111.9 13.1 25.6 42.4 -2.2 17 13 A G - 0 0 17 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.035 31.6 -76.5 83.6 171.2 22.6 40.6 -0.6 18 14 A Y E -A 12 0A 10 17,-0.4 17,-3.0 204,-0.3 2,-0.3 -0.911 46.2-164.6-109.8 135.3 22.3 38.2 2.3 19 15 A Y E -AC 11 34A 25 -8,-3.3 -8,-2.3 -2,-0.4 2,-0.3 -0.876 10.1-155.1-123.4 152.9 23.3 34.6 1.8 20 16 A V E -AC 10 33A 1 13,-3.0 13,-3.2 -2,-0.3 2,-0.3 -0.918 28.8-110.0-119.2 146.2 22.7 31.3 3.7 21 17 A E E + C 0 32A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.620 44.5 169.0 -74.4 135.1 24.8 28.2 3.6 22 18 A M E - C 0 31A 0 9,-2.8 9,-2.6 -2,-0.3 2,-0.4 -0.901 24.6-138.9-137.7 165.3 23.3 25.2 1.8 23 19 A T E -DC 90 30A 14 67,-2.5 67,-2.0 -2,-0.3 2,-0.3 -0.985 14.8-167.9-127.4 146.4 24.4 21.8 0.6 24 20 A V E > +DC 89 29A 0 5,-2.1 5,-2.6 -2,-0.4 65,-0.2 -0.970 46.3 1.2-132.0 146.7 23.5 20.1 -2.7 25 21 A G T 5S- 0 0 4 63,-2.2 4,-0.1 -2,-0.3 36,-0.1 0.041 90.6 -42.5 75.4 178.5 24.0 16.5 -3.9 26 22 A S T 5S+ 0 0 32 2,-0.1 36,-2.2 63,-0.0 37,-0.3 -0.990 130.0 30.6-131.3 121.8 25.5 13.4 -2.3 27 23 A P T 5S- 0 0 96 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.628 119.9-101.0 -69.1 167.9 27.9 13.6 -0.7 28 24 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.364 31.1-157.4 -71.7 131.2 27.0 17.2 0.3 29 25 A Q E < -C 24 0A 27 -5,-2.6 -5,-2.1 -2,-0.2 2,-0.3 -0.932 17.6-134.8-104.0 123.3 28.6 20.1 -1.6 30 26 A T E +C 23 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.586 30.5 168.0 -80.3 130.8 28.5 23.3 0.4 31 27 A L E -C 22 0A 2 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.5 -0.983 35.6-123.6-136.0 149.6 27.5 26.6 -1.3 32 28 A N E -C 21 0A 15 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.854 34.5-161.2 -90.9 128.7 26.6 30.1 -0.1 33 29 A I E -Ce 20 121A 0 -13,-3.2 -13,-3.0 -2,-0.5 89,-0.3 -0.953 16.2-126.6-127.2 120.2 23.2 31.0 -1.5 34 30 A L E -Ce 19 122A 14 87,-2.9 89,-3.7 -2,-0.5 2,-0.7 -0.420 24.0-131.8 -61.4 127.4 21.6 34.4 -1.8 35 31 A V E + e 0 123A 1 -17,-3.0 2,-0.5 -2,-0.2 -17,-0.4 -0.772 31.4 178.4 -89.1 113.4 18.2 34.6 -0.1 36 32 A D E > + e 0 124A 19 87,-2.6 89,-2.6 -2,-0.7 3,-1.1 -0.868 25.4 178.3-128.6 101.0 15.8 36.2 -2.6 37 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.480 81.6 69.3 -77.3 4.1 12.1 36.8 -1.8 38 34 A G T 3 S+ 0 0 15 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.273 101.3 35.6-107.6 11.5 11.7 38.4 -5.2 39 35 A S < - 0 0 29 -3,-1.1 87,-2.7 84,-0.2 86,-0.3 -0.911 63.4-142.1-151.2 178.4 12.2 35.4 -7.5 40 36 A S + 0 0 2 90,-0.5 2,-0.4 -2,-0.3 100,-0.2 0.270 61.6 98.0-137.7 10.9 11.3 31.6 -7.4 41 37 A N - 0 0 13 89,-0.1 83,-1.1 98,-0.1 2,-0.8 -0.871 59.4-142.2-104.4 136.9 14.1 29.6 -8.9 42 38 A F E +F 123 0A 7 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.892 38.2 170.2 -88.1 108.9 16.8 27.7 -7.0 43 39 A A E -Fg 122 104A 0 79,-2.2 79,-3.1 -2,-0.8 2,-0.4 -0.986 11.4-174.2-130.8 134.6 19.8 28.3 -9.3 44 40 A V E -Fg 121 105A 0 60,-2.6 62,-3.2 -2,-0.4 77,-0.3 -0.977 34.5 -99.1-134.0 139.9 23.6 27.6 -8.6 45 41 A G E + g 0 106A 1 75,-3.2 11,-3.5 -2,-0.4 62,-0.1 -0.296 38.2 173.5 -43.8 125.7 26.9 28.2 -10.3 46 42 A A + 0 0 16 60,-1.8 12,-0.2 9,-0.3 -1,-0.1 0.273 57.6 53.3-125.1 8.4 27.9 24.9 -12.0 47 43 A A S S- 0 0 38 59,-0.3 2,-2.5 7,-0.1 9,-0.1 -0.961 95.3 -92.5-142.3 155.8 31.0 26.0 -13.9 48 44 A P + 0 0 92 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.336 48.2 174.9 -74.1 63.2 34.4 27.7 -12.9 49 45 A H > - 0 0 58 -2,-2.5 3,-1.8 1,-0.1 5,-0.0 -0.490 41.2-119.2 -57.8 135.9 33.4 31.3 -13.5 50 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.739 110.6 55.8 -59.4 -24.1 36.5 33.3 -12.3 51 47 A F T 3 S+ 0 0 74 64,-0.1 2,-0.4 65,-0.0 65,-0.3 0.606 89.3 100.7 -80.8 -12.8 34.4 35.2 -9.6 52 48 A L < - 0 0 23 -3,-1.8 3,-0.1 1,-0.1 68,-0.1 -0.641 56.1-162.3 -85.0 127.6 33.2 32.0 -8.0 53 49 A H S S- 0 0 123 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.752 82.2 -19.9 -65.6 -29.3 34.8 30.5 -4.8 54 50 A R - 0 0 80 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.948 64.5-154.2-170.8 172.9 33.2 27.2 -5.7 55 51 A Y - 0 0 69 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.980 35.6 -79.7-163.3 158.8 30.4 25.7 -7.8 56 52 A Y - 0 0 3 -11,-3.5 2,-0.8 -2,-0.3 3,-0.1 -0.511 35.3-160.5 -70.1 124.0 28.0 22.7 -8.1 57 53 A Q > - 0 0 62 -2,-0.3 3,-1.8 1,-0.2 4,-0.2 -0.844 7.8-175.4-110.6 93.0 29.8 19.7 -9.6 58 54 A R G > S+ 0 0 48 -2,-0.8 3,-2.0 1,-0.3 6,-0.2 0.831 78.7 67.6 -59.8 -33.3 27.0 17.4 -10.8 59 55 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.664 98.4 54.0 -60.6 -18.6 29.5 14.7 -11.8 60 56 A L G < S+ 0 0 91 -3,-1.8 2,-0.7 1,-0.1 -1,-0.3 0.424 90.9 90.6 -93.9 -3.9 30.2 14.2 -8.0 61 57 A S X - 0 0 13 -3,-2.0 3,-0.9 -4,-0.2 -36,-0.1 -0.858 50.7-170.7-107.1 114.1 26.6 13.7 -7.0 62 58 A S T 3 S+ 0 0 106 -36,-2.2 -1,-0.1 -2,-0.7 -4,-0.0 0.691 90.9 53.5 -65.9 -18.7 25.0 10.2 -6.9 63 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.457 79.9 118.9-101.7 -0.2 21.6 11.7 -6.3 64 60 A Y < - 0 0 54 -3,-0.9 2,-0.4 -6,-0.2 23,-0.2 -0.404 41.0-171.0 -66.5 137.4 21.6 14.1 -9.3 65 61 A R E -H 86 0A 149 21,-2.3 21,-2.4 -2,-0.1 2,-0.3 -0.999 17.3-134.1-131.4 129.9 18.9 13.6 -11.9 66 62 A D E -H 85 0A 87 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.640 10.3-165.7 -78.6 137.7 18.8 15.4 -15.2 67 63 A L E - 0 0 78 17,-2.0 18,-0.2 -2,-0.3 -1,-0.1 0.413 33.1-134.7 -96.4 -7.7 15.6 17.0 -16.4 68 64 A R E + 0 0 108 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.884 66.7 107.7 51.0 45.5 17.0 17.4 -19.9 69 65 A K E - 0 0 52 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.991 57.3-138.6-145.8 151.8 15.7 21.0 -20.2 70 66 A G E -H 83 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.421 8.1-156.7 -98.2 177.2 17.2 24.5 -20.2 71 67 A V E -H 82 0A 7 11,-1.4 11,-2.5 -2,-0.1 2,-0.5 -0.913 2.2-160.4-158.7 128.5 16.1 27.7 -18.6 72 68 A Y E -H 81 0A 113 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.966 7.2-172.0-122.2 121.1 17.0 31.3 -19.7 73 69 A V E +H 80 0A 16 7,-3.7 7,-2.1 -2,-0.5 2,-0.3 -0.837 5.9 178.1-122.6 95.4 16.6 34.2 -17.3 74 70 A P E +H 79 0A 81 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.742 14.8 168.8 -87.4 145.0 17.1 37.9 -18.3 75 71 A Y E > -H 78 0A 83 3,-1.8 3,-1.0 -2,-0.3 2,-0.5 -0.811 49.9 -50.5-142.4-180.0 16.5 40.5 -15.7 76 72 A T T 3 S- 0 0 102 1,-0.3 3,-0.1 -2,-0.3 0, 0.0 -0.434 125.4 -10.4 -63.6 111.7 17.1 44.2 -15.2 77 73 A Q T 3 S+ 0 0 63 -2,-0.5 -1,-0.3 1,-0.1 2,-0.2 0.971 128.8 29.9 59.9 65.3 20.7 44.5 -16.2 78 74 A G E < -H 75 0A 12 -3,-1.0 -3,-1.8 2,-0.0 2,-0.3 -0.889 59.7-136.4 153.8-172.6 21.9 40.9 -16.5 79 75 A K E -HI 74 110A 30 31,-2.7 31,-2.6 -2,-0.2 2,-0.3 -0.966 5.7-165.7-166.1 150.8 21.2 37.3 -17.2 80 76 A W E -HI 73 109A 12 -7,-2.1 -7,-3.7 -2,-0.3 2,-0.3 -0.985 8.3-174.4-138.1 152.4 21.6 33.7 -16.2 81 77 A E E +HI 72 108A 65 27,-2.7 26,-2.0 -2,-0.3 27,-1.7 -0.994 16.4 157.3-140.7 141.5 21.0 30.5 -18.2 82 78 A G E -HI 71 106A 2 -11,-2.5 -11,-1.4 -2,-0.3 2,-0.5 -0.888 39.7 -95.2-154.7-174.7 21.2 27.0 -17.0 83 79 A E E -HI 70 105A 78 22,-2.2 22,-3.0 -2,-0.3 -13,-0.2 -0.942 39.2-129.4-116.9 124.2 20.3 23.3 -17.1 84 80 A L E + I 0 104A 10 -15,-2.9 -17,-2.0 -2,-0.5 -16,-0.5 -0.457 42.1 134.4 -80.1 146.3 17.5 21.9 -15.0 85 81 A G E -HI 66 103A 1 18,-1.2 18,-2.6 -19,-0.3 2,-0.3 -0.912 42.2-118.0-163.3-179.1 17.8 18.9 -12.8 86 82 A T E +HI 65 102A 16 -21,-2.4 -21,-2.3 -2,-0.3 2,-0.3 -0.944 33.9 156.2-128.9 157.0 16.9 17.8 -9.2 87 83 A D E - I 0 101A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.948 47.6 -71.0-163.1 176.0 19.1 16.7 -6.4 88 84 A L E - I 0 100A 43 -2,-0.3 -63,-2.2 12,-0.2 2,-0.4 -0.628 49.9-174.8 -82.4 134.3 19.2 16.4 -2.6 89 85 A V E +DI 24 99A 1 10,-3.0 10,-2.6 -2,-0.3 2,-0.3 -0.981 8.0 170.7-134.1 134.2 19.4 19.8 -0.8 90 86 A S E -D 23 0A 26 -67,-2.0 -67,-2.5 -2,-0.4 8,-0.1 -0.929 28.7-133.2-136.1 171.4 19.7 20.7 2.9 91 87 A I > - 0 0 8 4,-0.5 3,-2.1 6,-0.5 -69,-0.2 -0.939 12.7-160.1-124.1 104.0 20.4 23.7 5.1 92 88 A P T 3 S+ 0 0 48 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.861 95.1 39.6 -55.6 -43.6 23.0 23.1 7.7 93 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.043 117.0 63.3 -92.2 29.9 21.9 26.0 9.9 94 90 A G S < S- 0 0 2 -3,-2.1 74,-0.1 1,-0.3 -89,-0.0 -0.401 102.4 -28.6-129.3-156.9 18.2 25.2 9.2 95 91 A P - 0 0 19 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.273 63.9-110.3 -65.4 153.2 15.8 22.4 9.8 96 92 A N S S+ 0 0 165 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.459 80.5 105.6 -85.6 65.1 17.2 18.8 10.0 97 93 A V - 0 0 42 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.879 57.4-144.4-134.2 166.5 15.7 17.6 6.7 98 94 A T - 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