==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-AUG-07 2VA5 . COMPND 2 MOLECULE: BETA-SECRETASE 1 .; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR P.D.EDWARDS,J.S.ALBERT,M.SYLVESTER,D.AHARONY,D.ANDISIK, . 377 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16772.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 67.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 28.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 0.5 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 . 49 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 6.9 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 1 2 1 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 2 3 3 4 4 0 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 . 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 -1 A F >> 0 0 106 0, 0.0 3,-1.4 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 10.2 66.9 60.5 -17.3 2 0 A V G >4 + 0 0 123 1,-0.3 3,-1.1 2,-0.2 171,-0.0 0.898 360.0 69.8 -58.1 -39.1 70.2 59.2 -18.8 3 1 A E G 34 S+ 0 0 113 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.841 105.7 39.1 -34.8 -42.9 71.8 61.7 -16.5 4 2 A M G X4 S+ 0 0 1 -3,-1.4 3,-1.3 2,-0.1 163,-0.6 0.552 87.9 110.9 -97.7 -11.2 70.7 59.4 -13.6 5 3 A V T << S+ 0 0 49 -3,-1.1 161,-0.1 -4,-0.8 -3,-0.0 -0.349 87.5 13.4 -62.3 143.4 71.3 56.0 -15.2 6 4 A D T 3 S+ 0 0 101 149,-0.1 -1,-0.2 1,-0.1 160,-0.2 0.655 85.5 133.8 65.9 21.4 74.2 54.1 -13.5 7 5 A N < + 0 0 10 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.183 47.7 80.3 -91.5 16.5 74.3 56.5 -10.6 8 6 A L E +AB 18 165A 1 157,-1.7 157,-1.5 10,-0.1 2,-0.2 -0.985 51.6 172.7-124.8 131.5 74.5 53.9 -7.8 9 7 A R E +AB 17 164A 152 8,-2.2 8,-3.2 -2,-0.4 2,-0.3 -0.648 11.8 134.5-125.5-176.3 77.6 52.0 -6.7 10 8 A G E -AB 16 163A 1 153,-0.7 153,-2.4 6,-0.2 2,-0.3 -0.907 42.9 -99.3 154.6 174.7 78.4 49.7 -3.9 11 9 A K E >> -AB 15 162A 89 4,-0.8 3,-2.4 -2,-0.3 4,-0.6 -0.956 55.0 -68.1-134.4 152.2 80.0 46.4 -3.0 12 10 A S T 34 S- 0 0 36 149,-2.6 291,-0.1 -2,-0.3 -1,-0.0 -0.015 115.4 -8.1 -45.1 125.4 78.6 42.9 -2.4 13 11 A G T 34 S+ 0 0 39 1,-0.1 -1,-0.3 212,-0.1 212,-0.1 0.330 115.6 90.3 73.4 -7.2 76.4 42.7 0.7 14 12 A Q T <4 S- 0 0 46 -3,-2.4 -2,-0.2 1,-0.2 -1,-0.1 0.464 91.5-116.5 -96.2 -8.5 77.4 46.2 1.8 15 13 A G E < -A 11 0A 18 -4,-0.6 -4,-0.8 17,-0.0 2,-0.4 -0.087 26.4 -67.6 95.7 168.5 74.5 48.0 -0.0 16 14 A Y E -A 10 0A 10 206,-0.4 17,-2.4 17,-0.3 2,-0.3 -0.792 45.2-170.1-101.2 133.4 73.9 50.5 -2.8 17 15 A Y E -AC 9 32A 25 -8,-3.2 -8,-2.2 -2,-0.4 2,-0.3 -0.935 10.4-158.2-128.0 152.3 74.9 54.2 -2.4 18 16 A V E -AC 8 31A 2 13,-3.0 13,-2.9 -2,-0.3 2,-0.4 -0.930 28.8-110.3-122.7 148.6 74.3 57.4 -4.4 19 17 A E E + C 0 30A 69 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.630 42.4 168.9 -79.2 127.0 76.3 60.5 -4.3 20 18 A M E - C 0 29A 0 9,-2.5 9,-2.6 -2,-0.4 2,-0.4 -0.887 25.6-137.4-126.9 166.5 74.7 63.5 -2.7 21 19 A T E -DC 88 28A 15 67,-2.8 67,-2.4 -2,-0.3 2,-0.4 -0.945 16.6-165.4-120.8 147.0 76.0 66.9 -1.6 22 20 A V E > +DC 87 27A 0 5,-1.4 5,-2.1 -2,-0.4 65,-0.2 -1.000 46.5 2.2-137.3 129.4 75.0 68.5 1.7 23 21 A G T 5S- 0 0 4 63,-1.4 4,-0.2 -2,-0.4 -1,-0.1 0.269 88.2 -50.6 82.2 160.8 75.5 72.2 2.8 24 22 A S T 5S+ 0 0 33 2,-0.2 36,-2.4 -3,-0.1 37,-0.5 -0.955 130.5 34.9-115.4 123.2 76.8 75.4 1.2 25 23 A P T 5S- 0 0 87 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.665 120.9-107.1 -61.9 157.0 79.5 75.2 -0.1 26 24 A P T 5 - 0 0 88 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.332 28.6-157.9 -68.4 129.9 78.4 71.6 -1.0 27 25 A Q E < -C 22 0A 33 -5,-2.1 -5,-1.4 -4,-0.2 2,-0.1 -0.935 16.9-139.7-107.9 109.6 80.1 68.7 0.8 28 26 A T E +C 21 0A 63 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.429 29.0 166.2 -71.3 137.6 79.9 65.5 -1.3 29 27 A L E -C 20 0A 4 -9,-2.6 -9,-2.5 -2,-0.1 2,-0.6 -0.984 37.8-120.2-149.7 138.5 79.1 62.2 0.5 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.7 -11,-0.2 89,-0.9 -0.753 35.9-165.1 -80.1 123.1 78.1 58.7 -0.6 31 29 A I E -Ce 18 119A 0 -13,-2.9 -13,-3.0 -2,-0.6 2,-0.5 -0.888 19.5-117.7-118.0 143.0 74.8 57.9 0.9 32 30 A L E -Ce 17 120A 20 87,-4.4 89,-2.7 -2,-0.4 2,-0.5 -0.651 23.5-130.0 -90.4 123.5 73.2 54.5 1.2 33 31 A V E + e 0 121A 1 -17,-2.4 2,-0.5 -2,-0.5 -17,-0.3 -0.559 35.1 175.5 -77.9 114.7 69.8 54.1 -0.6 34 32 A D E > + e 0 122A 14 87,-2.6 89,-2.4 -2,-0.5 3,-0.9 -0.878 28.4 178.5-134.6 107.0 67.4 52.6 1.8 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.421 80.0 70.2 -82.7 4.5 63.7 51.9 1.3 36 34 A G T 3 S+ 0 0 10 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.434 100.2 36.5-102.6 -1.7 63.4 50.4 4.8 37 35 A S < - 0 0 11 -3,-0.9 87,-2.3 84,-0.2 92,-0.1 -0.921 63.9-140.8-145.2 173.2 63.8 53.5 6.9 38 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.1 0.057 62.4 99.8-132.2 24.0 62.8 57.2 6.7 39 37 A N - 0 0 14 98,-0.1 83,-1.1 89,-0.1 2,-0.7 -0.893 57.5-143.5-115.8 142.2 65.7 59.2 8.1 40 38 A F E +F 121 0A 9 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.931 36.1 168.7 -98.9 115.0 68.4 61.1 6.3 41 39 A A E -Fg 120 102A 0 79,-1.5 79,-1.7 -2,-0.7 2,-0.4 -0.988 17.0-174.2-134.8 135.3 71.6 60.6 8.4 42 40 A V E -Fg 119 103A 0 60,-2.0 62,-3.3 -2,-0.4 77,-0.2 -0.992 35.4-108.5-127.5 140.2 75.3 61.4 7.9 43 41 A G E - g 0 104A 2 75,-2.5 11,-3.1 -2,-0.4 62,-0.2 -0.460 35.1-178.3 -54.4 128.2 78.4 60.6 10.0 44 42 A A + 0 0 17 60,-2.5 12,-0.2 9,-0.3 -1,-0.1 0.275 57.6 56.4-119.3 6.7 79.4 64.0 11.4 45 43 A A S S- 0 0 42 59,-0.4 2,-2.8 7,-0.1 9,-0.1 -0.954 99.3 -87.0-137.6 157.5 82.5 63.0 13.3 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 5,-0.0 -0.338 49.4 175.6 -71.6 71.8 85.8 61.2 12.4 47 45 A H > - 0 0 61 -2,-2.8 3,-1.6 1,-0.1 59,-0.0 -0.553 38.4-123.3 -64.2 136.9 84.7 57.6 12.9 48 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.715 106.2 55.5 -64.1 -23.2 87.7 55.6 11.8 49 47 A F T 3 S+ 0 0 74 64,-0.1 2,-0.4 65,-0.0 65,-0.4 0.357 89.7 94.3 -85.4 -2.9 85.8 53.6 9.1 50 48 A L < - 0 0 20 -3,-1.6 68,-0.1 1,-0.1 3,-0.1 -0.783 55.5-162.7 -96.4 137.2 84.5 56.6 7.3 51 49 A H S S+ 0 0 111 -2,-0.4 2,-0.2 64,-0.1 -1,-0.1 0.860 81.7 6.9 -75.6 -39.3 86.2 58.1 4.3 52 50 A R - 0 0 77 -22,-0.1 2,-0.3 -7,-0.0 -1,-0.1 -0.812 66.8-168.6-135.1 168.8 84.2 61.4 4.7 53 51 A Y - 0 0 71 -2,-0.2 2,-0.4 -25,-0.1 -9,-0.3 -0.963 35.7 -87.2-163.6 153.5 81.8 63.1 7.2 54 52 A Y - 0 0 1 -11,-3.1 2,-0.8 -2,-0.3 3,-0.1 -0.462 33.3-167.3 -64.2 116.4 79.5 66.0 7.6 55 53 A Q > - 0 0 63 -2,-0.4 3,-1.7 1,-0.1 4,-0.1 -0.851 6.0-177.7-103.4 88.9 81.4 69.0 8.8 56 54 A R G > S+ 0 0 49 -2,-0.8 3,-1.6 1,-0.3 6,-0.2 0.757 75.4 73.2 -57.6 -26.1 78.5 71.4 9.8 57 55 A Q G 3 S+ 0 0 143 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.731 95.1 52.1 -62.3 -21.9 81.1 74.0 10.8 58 56 A L G < S+ 0 0 95 -3,-1.7 2,-0.5 -33,-0.0 -1,-0.3 0.323 92.4 90.3 -97.3 8.4 81.8 74.6 7.0 59 57 A S X - 0 0 13 -3,-1.6 3,-0.8 1,-0.1 -36,-0.1 -0.928 51.1-168.5-117.5 121.7 78.2 75.2 6.0 60 58 A S T 3 S+ 0 0 108 -36,-2.4 -1,-0.1 -2,-0.5 -4,-0.0 0.822 91.2 55.7 -66.6 -34.3 76.5 78.6 6.0 61 59 A T T 3 S+ 0 0 28 -37,-0.5 -1,-0.2 25,-0.1 -38,-0.1 0.462 78.0 119.1 -90.0 0.1 73.2 77.0 5.5 62 60 A Y < - 0 0 44 -3,-0.8 2,-0.2 -6,-0.2 23,-0.2 -0.209 38.3-174.6 -59.0 155.3 73.2 74.7 8.6 63 61 A R - 0 0 141 21,-0.4 21,-0.3 0, 0.0 -2,-0.0 -0.747 18.8-136.3-157.9 101.7 70.5 75.2 11.2 64 62 A D - 0 0 84 -2,-0.2 19,-0.3 19,-0.2 18,-0.1 -0.172 7.0-161.8 -58.4 150.7 70.4 73.2 14.5 65 63 A L - 0 0 77 17,-2.3 18,-0.2 2,-0.2 -1,-0.1 0.039 34.5-130.2-115.0 17.3 67.0 71.8 15.6 66 64 A R + 0 0 226 16,-0.2 2,-0.3 1,-0.1 17,-0.1 0.820 68.0 113.7 39.4 51.7 68.4 71.4 19.1 67 65 A K - 0 0 102 15,-0.5 15,-2.4 2,-0.0 -2,-0.2 -0.990 55.8-137.2-151.6 143.7 67.1 67.8 19.3 68 66 A G E -H 81 0A 43 -2,-0.3 2,-0.2 13,-0.2 13,-0.2 -0.112 9.0-157.7 -85.4-170.7 68.7 64.4 19.6 69 67 A V E -H 80 0A 11 11,-0.5 11,-1.8 62,-0.1 2,-0.4 -0.769 2.5-167.1-173.3 123.4 67.7 61.1 17.8 70 68 A Y E -H 79 0A 137 -2,-0.2 9,-0.2 9,-0.2 -2,-0.0 -0.684 6.8-176.8-131.1 78.2 68.6 57.5 19.0 71 69 A V E -H 78 0A 2 7,-1.6 7,-2.3 -2,-0.4 2,-0.1 -0.628 10.8-175.6 -80.3 92.9 68.0 54.8 16.3 72 70 A P E +H 77 0A 68 0, 0.0 5,-0.3 0, 0.0 2,-0.1 -0.370 6.4 177.5 -85.0 169.5 68.7 51.3 17.8 73 71 A Y - 0 0 102 3,-1.3 2,-0.0 -2,-0.1 4,-0.0 -0.373 50.8 -58.8-138.9-144.1 68.7 48.0 16.0 74 72 A T S S- 0 0 135 -2,-0.1 3,-0.1 3,-0.0 0, 0.0 -0.490 123.3 -30.8-145.6 72.9 69.4 44.3 17.0 75 73 A Q S S+ 0 0 136 1,-0.3 2,-0.1 33,-0.1 0, 0.0 -0.496 127.4 79.3-134.9 60.3 72.1 45.2 17.8 76 74 A G + 0 0 14 33,-0.1 -3,-1.3 34,-0.0 -1,-0.3 -0.081 52.4 172.8 -78.8-164.9 73.5 48.1 15.8 77 75 A K E -HI 72 108A 16 31,-1.4 31,-2.8 -5,-0.3 2,-0.3 -0.703 18.9-158.0 172.2 157.8 72.5 51.7 16.5 78 76 A W E -HI 71 107A 3 -7,-2.3 -7,-1.6 29,-0.3 2,-0.3 -0.994 5.4-172.0-141.2 157.6 73.1 55.3 15.8 79 77 A E E +HI 70 106A 53 27,-2.7 26,-3.2 -2,-0.3 27,-1.6 -0.994 17.5 143.7-146.3 151.4 72.4 58.7 17.5 80 78 A G E -HI 69 104A 6 -11,-1.8 -11,-0.5 -2,-0.3 2,-0.5 -0.794 44.2 -79.0-164.6-164.5 72.8 62.3 16.4 81 79 A E E -HI 68 103A 78 22,-1.5 22,-1.5 -2,-0.2 -13,-0.2 -0.948 38.9-128.0-133.9 109.0 71.7 65.9 16.3 82 80 A L E + I 0 102A 5 -15,-2.4 -17,-2.3 -2,-0.5 -15,-0.5 -0.319 45.0 143.9 -63.8 131.9 68.8 67.0 14.1 83 81 A G E - I 0 101A 0 18,-2.2 18,-1.6 -19,-0.3 2,-0.3 -0.728 37.7-126.7-141.0-166.2 69.6 70.0 11.9 84 82 A T E + I 0 100A 16 -21,-0.3 -21,-0.4 16,-0.2 2,-0.3 -0.937 31.6 151.6-152.6 136.6 68.7 71.2 8.4 85 83 A D E - I 0 99A 0 14,-1.4 14,-1.4 -2,-0.3 2,-0.8 -0.809 52.2 -71.3-147.3-174.8 70.8 72.2 5.5 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-1.4 12,-0.2 2,-0.3 -0.800 45.7-165.9 -94.4 108.3 70.6 72.2 1.6 87 85 A V E +DI 22 97A 0 10,-2.7 10,-2.6 -2,-0.8 2,-0.3 -0.714 9.5 175.3 -90.1 141.0 70.9 68.7 0.0 88 86 A S E -D 21 0A 27 -67,-2.4 -67,-2.8 -2,-0.3 8,-0.1 -0.925 23.9-140.3-135.9 163.5 71.5 68.2 -3.7 89 87 A I > - 0 0 8 4,-0.5 3,-1.5 6,-0.5 -69,-0.2 -0.872 7.5-158.3-131.3 96.7 72.1 65.0 -5.9 90 88 A P T 3 S+ 0 0 48 0, 0.0 2,-0.5 0, 0.0 -1,-0.2 0.842 95.1 34.4 -39.9 -55.8 74.8 65.4 -8.6 91 89 A H T 3 S+ 0 0 99 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.428 116.3 68.8-101.6 54.7 73.5 62.5 -10.8 92 90 A G S < S- 0 0 3 -3,-1.5 2,-0.1 -2,-0.5 76,-0.1 -0.567 100.4 -34.5-139.8-154.5 69.9 63.2 -10.0 93 91 A P - 0 0 17 0, 0.0 2,-1.5 0, 0.0 -4,-0.5 -0.385 63.2-108.6 -72.4 158.9 67.3 65.9 -10.7 94 92 A N S S+ 0 0 161 -6,-0.1 2,-0.4 -2,-0.1 -6,-0.0 -0.436 79.6 110.3 -94.0 60.5 68.6 69.5 -10.9 95 93 A V - 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