==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 23-FEB-12 4DVF . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.C.XU,W.Y.CHEN,L.LI,T.T.CHEN . 756 9 6 0 6 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31833.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 519 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 228 30.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 5 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 . 2 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 . 92 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 53 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 6 0 0 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 4 4 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 . 6 8 4 6 4 10 2 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 2 0 4 0 0 0 0 0 0 0 0 2 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 0 105 0, 0.0 3,-3.7 0, 0.0 4,-1.6 0.000 360.0 360.0 360.0 -29.0 -14.8 -10.7 -9.4 2 0 A V T 34 + 0 0 132 1,-0.3 3,-0.1 2,-0.2 171,-0.0 0.854 360.0 58.7 -44.7 -33.5 -16.6 -12.0 -6.4 3 1 A E T 34 S+ 0 0 72 1,-0.2 -1,-0.3 4,-0.0 0, 0.0 0.640 106.9 46.9 -73.8 -11.5 -13.4 -14.0 -5.9 4 2 A M T X4 S+ 0 0 17 -3,-3.7 3,-1.2 162,-0.0 163,-0.5 0.662 82.9 113.5-101.6 -21.4 -11.4 -10.7 -5.7 5 3 A V T 3< S+ 0 0 57 -4,-1.6 161,-0.1 1,-0.3 -3,-0.0 -0.218 87.6 9.9 -50.8 138.4 -13.6 -8.8 -3.3 6 4 A D T 3 S+ 0 0 74 1,-0.1 -1,-0.3 149,-0.1 160,-0.2 0.827 83.8 136.4 56.4 36.4 -11.8 -8.1 0.0 7 5 A N < + 0 0 17 -3,-1.2 12,-0.6 158,-0.1 2,-0.4 0.454 50.6 81.9 -90.2 1.1 -8.5 -9.3 -1.3 8 6 A L E +AB 18 165A 7 157,-2.5 157,-1.0 10,-0.1 2,-0.3 -0.851 53.6 166.9-105.9 139.9 -6.7 -6.3 0.3 9 7 A R E +AB 17 164A 36 8,-2.0 8,-2.8 -2,-0.4 2,-0.3 -0.855 5.3 139.4-135.4 174.8 -5.6 -6.1 3.9 10 8 A G E - B 0 163A 3 153,-1.0 153,-2.1 -2,-0.3 2,-0.5 -0.932 48.8 -85.7 170.1 175.7 -3.4 -3.9 6.0 11 9 A K E >> - B 0 162A 86 4,-0.5 3,-2.8 104,-0.3 4,-0.6 -0.915 62.1 -89.9-101.7 133.5 -2.7 -2.1 9.3 12 10 A S T 34 S+ 0 0 25 149,-2.6 291,-0.2 -2,-0.5 -1,-0.1 -0.129 112.5 4.7 -42.5 125.0 -4.2 1.4 9.5 13 11 A G T 34 S+ 0 0 38 1,-0.1 -1,-0.3 289,-0.1 212,-0.1 0.599 114.3 86.7 74.4 11.6 -1.6 3.8 8.2 14 12 A Q T <4 S- 0 0 58 -3,-2.8 -2,-0.2 1,-0.2 103,-0.1 0.520 96.2 -85.3-121.4 -9.3 0.8 1.1 7.2 15 13 A G < - 0 0 20 -4,-0.6 2,-0.5 2,-0.0 -4,-0.5 -0.087 29.8 -93.3 121.7 149.3 -0.3 0.2 3.7 16 14 A Y - 0 0 13 206,-0.4 17,-2.7 17,-0.3 2,-0.3 -0.817 45.5-176.7 -95.5 125.6 -2.8 -1.9 1.6 17 15 A Y E -AC 9 32A 20 -8,-2.8 -8,-2.0 -2,-0.5 2,-0.3 -0.915 18.4-151.3-128.1 150.3 -1.3 -5.2 0.4 18 16 A V E -AC 8 31A 2 13,-2.6 13,-3.0 -2,-0.3 2,-0.4 -0.880 28.7-112.9-113.7 146.8 -2.5 -8.1 -1.8 19 17 A E E + C 0 30A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.667 43.5 167.5 -78.9 134.2 -1.3 -11.7 -1.3 20 18 A M E - C 0 29A 0 9,-2.8 9,-2.8 -2,-0.4 2,-0.4 -0.897 25.1-138.0-135.8 166.4 0.8 -13.0 -4.2 21 19 A T E -DC 88 28A 18 67,-2.8 67,-2.0 -2,-0.3 2,-0.4 -0.981 16.4-169.9-126.6 143.9 3.0 -16.0 -4.8 22 20 A V E > +DC 87 27A 1 5,-1.9 5,-2.0 -2,-0.4 65,-0.2 -0.985 43.3 2.7-131.8 145.5 6.4 -16.1 -6.4 23 21 A G T 5S- 0 0 7 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.108 89.0 -39.4 84.9-178.0 8.6 -19.0 -7.6 24 22 A S T 5S+ 0 0 31 1,-0.2 36,-2.4 2,-0.1 37,-0.2 -0.972 130.4 28.0-139.0 119.2 8.4 -22.8 -7.7 25 23 A P T 5S- 0 0 96 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.628 120.7 -96.7 -66.9 164.2 7.2 -24.1 -5.4 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.184 32.7-156.5 -49.8 129.5 5.0 -21.0 -4.6 27 25 A Q E < -C 22 0A 28 -5,-2.0 -5,-1.9 -4,-0.1 2,-0.3 -0.967 17.1-137.5-108.8 116.2 6.4 -18.7 -2.0 28 26 A T E +C 21 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.571 31.5 166.7 -79.4 131.5 3.5 -16.7 -0.4 29 27 A L E -C 20 0A 3 -9,-2.8 -9,-2.8 -2,-0.3 2,-0.5 -0.984 35.8-124.7-141.1 150.1 4.2 -13.0 0.2 30 28 A N E -C 19 0A 11 -2,-0.3 88,-3.0 -11,-0.2 89,-1.0 -0.879 31.6-162.2 -95.1 126.5 2.2 -9.9 1.0 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.6 -2,-0.5 89,-0.3 -0.932 17.1-125.8-121.2 121.0 2.7 -7.1 -1.5 32 30 A L E -Ce 17 120A 4 87,-2.9 89,-3.3 -2,-0.5 2,-0.6 -0.389 25.5-128.9 -58.9 128.3 2.0 -3.4 -1.1 33 31 A V E + e 0 121A 2 -17,-2.7 2,-0.5 87,-0.2 -17,-0.3 -0.739 33.9 177.5 -82.5 116.5 -0.2 -2.1 -3.9 34 32 A D E > + e 0 122A 0 87,-2.3 89,-2.5 -2,-0.6 3,-1.0 -0.852 25.7 174.5-132.7 99.0 1.5 1.0 -5.3 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.443 78.2 74.9 -77.1 0.6 0.1 3.0 -8.3 36 34 A G T 3 S+ 0 0 0 155,-0.1 719,-2.8 88,-0.1 2,-0.3 0.315 100.9 29.0 -98.3 7.3 2.9 5.5 -7.7 37 35 A S < - 0 0 0 -3,-1.0 87,-3.2 717,-0.2 92,-0.1 -0.902 64.1-137.0-151.0-176.8 5.8 3.5 -9.1 38 36 A S + 0 0 2 90,-0.3 2,-0.5 -2,-0.3 100,-0.2 0.293 64.3 100.3-134.7 10.7 6.4 0.8 -11.7 39 37 A N - 0 0 3 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.869 56.7-146.1-105.0 132.0 8.8 -1.8 -10.2 40 38 A F E +F 121 0A 7 -2,-0.5 62,-2.7 81,-0.2 2,-0.3 -0.871 36.0 164.5 -91.0 120.8 7.8 -5.2 -8.7 41 39 A A E -Fg 120 102A 0 79,-2.2 79,-2.7 -2,-0.6 2,-0.3 -0.992 19.4-169.7-145.0 145.4 10.2 -5.8 -5.8 42 40 A V E -Fg 119 103A 0 60,-2.6 62,-3.0 -2,-0.3 77,-0.2 -0.980 36.4 -99.3-138.8 144.0 10.4 -8.2 -2.8 43 41 A G E + g 0 104A 1 75,-2.9 11,-2.9 -2,-0.3 62,-0.1 -0.438 40.0 175.2 -57.3 135.7 12.5 -8.5 0.3 44 42 A A + 0 0 9 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 0.159 58.5 44.8-134.7 11.2 15.0 -11.2 -0.5 45 43 A A S S- 0 0 32 59,-0.3 -1,-0.2 7,-0.1 9,-0.1 -0.976 98.0 -75.4-155.0 152.0 17.1 -11.1 2.6 46 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.099 50.8 170.8 -50.2 142.9 16.6 -11.0 6.4 47 45 A H > - 0 0 54 3,-0.3 3,-2.5 1,-0.1 -4,-0.0 -0.962 44.8-114.5-157.6 140.3 15.5 -7.7 7.8 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.804 116.4 46.8 -46.0 -35.2 14.3 -6.7 11.2 49 47 A F T 3 S+ 0 0 77 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.366 93.7 91.7 -96.3 4.4 10.9 -5.8 9.8 50 48 A L < - 0 0 21 -3,-2.5 -3,-0.3 1,-0.1 3,-0.1 -0.876 44.5-174.8-107.0 131.2 10.2 -8.8 7.6 51 49 A H S S+ 0 0 136 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.782 81.8 4.0 -84.1 -32.9 8.4 -12.0 8.8 52 50 A R - 0 0 83 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.944 68.5-168.6-146.5 164.9 9.2 -13.7 5.5 53 51 A Y - 0 0 78 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.995 35.8 -82.2-158.3 161.0 11.1 -13.1 2.4 54 52 A Y - 0 0 2 -11,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.490 34.4-160.6 -68.8 119.2 11.7 -14.3 -1.2 55 53 A Q > - 0 0 68 -2,-0.4 3,-1.6 1,-0.2 4,-0.3 -0.846 7.7-175.3-103.2 94.2 14.3 -17.1 -1.2 56 54 A R G > S+ 0 0 56 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.868 79.5 62.2 -57.3 -40.4 15.5 -17.2 -4.8 57 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.669 101.0 54.8 -63.2 -16.2 17.7 -20.3 -4.2 58 56 A L G < S+ 0 0 93 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.426 90.5 86.7 -97.3 -2.0 14.5 -22.3 -3.4 59 57 A S X - 0 0 11 -3,-2.0 3,-0.6 -4,-0.3 -36,-0.1 -0.900 58.3-164.3-102.9 124.3 12.7 -21.4 -6.6 60 58 A S T 3 S+ 0 0 102 -36,-2.4 -1,-0.1 -2,-0.6 -4,-0.0 0.693 90.6 50.8 -77.8 -19.8 13.5 -23.7 -9.5 61 59 A T T 3 S+ 0 0 33 -37,-0.2 -1,-0.2 25,-0.1 2,-0.1 0.424 80.2 123.0 -99.5 -0.5 12.1 -21.2 -12.0 62 60 A Y < - 0 0 54 -3,-0.6 2,-0.4 -6,-0.3 23,-0.2 -0.395 43.6-161.0 -65.5 134.2 14.0 -18.2 -10.9 63 61 A R E -H 84 0A 149 21,-2.8 21,-2.2 -2,-0.1 2,-0.7 -0.977 10.5-142.6-116.3 132.7 16.2 -16.4 -13.5 64 62 A D E -H 83 0A 56 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.804 7.4-166.6 -91.5 115.9 19.0 -14.1 -12.5 65 63 A L E - 0 0 49 17,-1.4 18,-0.2 -2,-0.7 -1,-0.1 0.508 31.8-135.6 -77.8 -4.2 19.2 -11.1 -14.9 66 64 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.872 66.3 108.6 49.7 47.4 22.6 -10.3 -13.4 67 65 A K E - 0 0 94 15,-0.4 15,-3.3 2,-0.0 -2,-0.2 -0.988 61.5-129.6-147.4 144.4 22.0 -6.6 -13.2 68 66 A G E -H 81 0A 46 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.505 17.5-161.3 -91.8 164.8 21.4 -4.4 -10.2 69 67 A V E -H 80 0A 9 11,-2.3 11,-2.6 -2,-0.2 2,-0.4 -0.996 6.9-163.2-144.9 144.5 18.6 -1.9 -9.6 70 68 A Y E -H 79 0A 111 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 6.9-171.5-127.9 130.9 18.1 1.1 -7.3 71 69 A V E -H 78 0A 0 7,-2.8 7,-1.8 -2,-0.4 2,-0.4 -0.954 3.3-165.6-126.1 112.8 14.7 2.7 -6.6 72 70 A P E -H 77 0A 3 0, 0.0 684,-2.6 0, 0.0 2,-0.2 -0.833 9.0-172.6 -96.6 139.2 14.3 5.9 -4.7 73 71 A Y B -N 755 0B 11 3,-2.5 682,-0.2 -2,-0.4 3,-0.2 -0.718 43.1-102.5-117.4 171.2 10.9 7.0 -3.3 74 72 A T S S+ 0 0 65 680,-2.7 2,-0.5 1,-0.3 681,-0.1 0.912 121.9 31.7 -57.5 -40.4 9.6 10.2 -1.7 75 73 A Q S S- 0 0 110 679,-0.3 -1,-0.3 35,-0.0 34,-0.0 -0.966 128.4 -22.7-120.5 112.0 9.9 8.1 1.5 76 74 A G - 0 0 19 -2,-0.5 -3,-2.5 -3,-0.2 2,-0.3 -0.100 59.2-140.3 85.1 176.7 12.6 5.5 1.6 77 75 A A E -HI 72 108A 14 31,-1.6 31,-2.6 -5,-0.2 2,-0.3 -0.962 9.1-162.9-169.0 162.6 14.6 3.7 -1.0 78 76 A W E -HI 71 107A 3 -7,-1.8 -7,-2.8 -2,-0.3 2,-0.3 -0.987 5.7-153.2-152.8 159.0 16.0 0.2 -1.8 79 77 A A E +HI 70 106A 33 27,-2.8 27,-2.0 -2,-0.3 26,-2.0 -0.946 28.0 139.8-130.8 156.1 18.5 -1.5 -4.0 80 78 A G E -HI 69 104A 10 -11,-2.6 -11,-2.3 -2,-0.3 2,-0.5 -0.921 46.6 -67.0-170.0-167.2 18.6 -5.1 -5.3 81 79 A E E -HI 68 103A 53 22,-1.8 22,-2.6 -2,-0.3 -13,-0.2 -0.899 42.0-128.7-108.9 130.1 19.2 -7.7 -8.0 82 80 A L E + I 0 102A 2 -15,-3.3 -17,-1.4 -2,-0.5 -16,-0.5 -0.462 44.8 135.3 -74.6 149.4 17.1 -7.9 -11.1 83 81 A G E -HI 64 101A 0 18,-0.7 18,-3.1 -19,-0.3 2,-0.3 -0.956 40.2-118.5-171.7-179.8 15.6 -11.3 -12.1 84 82 A T E +HI 63 100A 11 -21,-2.2 -21,-2.8 -2,-0.3 2,-0.3 -0.957 29.4 157.1-135.0 156.6 12.4 -13.0 -13.3 85 83 A D E - I 0 99A 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.3 -0.963 46.7 -73.8-161.9 178.5 10.1 -15.7 -11.9 86 84 A L E - 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I 0 88A 83 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.995 25.7-178.4-124.1 126.4 0.6 -17.7 -13.6 97 95 A V E - I 0 87A 2 -10,-2.3 -10,-2.8 -2,-0.4 2,-0.5 -0.857 29.7-119.2-119.4 156.1 2.8 -15.2 -15.5 98 96 A R E + I 0 86A 94 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.832 46.6 169.0 -87.4 134.8 6.5 -14.7 -15.8 99 97 A A E - I 0 85A 4 -14,-2.5 -14,-1.8 -2,-0.5 2,-0.2 -0.973 39.4 -95.4-144.5 159.9 7.5 -11.3 -14.5 100 98 A N E - I 0 84A 31 36,-0.5 2,-0.4 -2,-0.3 -16,-0.3 -0.526 40.9-172.8 -71.7 138.2 10.4 -9.1 -13.6 101 99 A I E - I 0 83A 4 -18,-3.1 -18,-0.7 -2,-0.2 2,-0.7 -0.979 18.1-148.8-139.3 121.1 11.2 -9.1 -9.9 102 100 A A E -gI 41 82A 2 -62,-2.7 -60,-2.6 -2,-0.4 2,-0.9 -0.827 15.6-146.7 -87.7 118.4 13.7 -7.0 -8.0 103 101 A A E -gI 42 81A 2 -22,-2.6 -22,-1.8 -2,-0.7 2,-0.4 -0.778 17.8-138.6 -84.2 106.9 15.1 -8.9 -5.1 104 102 A I E +gI 43 80A 5 -62,-3.0 -60,-2.0 -2,-0.9 -59,-0.3 -0.539 37.0 159.6 -71.9 122.4 15.7 -6.3 -2.4 105 103 A T E + 0 0 81 -26,-2.0 2,-0.3 -2,-0.4 -25,-0.2 0.527 67.1 32.6-117.6 -16.0 19.0 -6.8 -0.6 106 104 A E E + I 0 79A 55 -27,-2.0 -27,-2.8 2,-0.0 -1,-0.3 -0.997 67.2 164.3-140.7 142.9 19.5 -3.3 0.8 107 105 A S E - 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