==== 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 2VA7 . 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, . 374 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16529.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 240 64.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 107 28.6 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 . 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 . 41 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 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 3 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 . 4 2 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 -1 A F >> 0 0 91 0, 0.0 4,-1.2 0, 0.0 3,-1.1 0.000 360.0 360.0 360.0 -6.0 65.7 61.4 -15.9 2 0 A V T 34 + 0 0 131 1,-0.3 3,-0.2 2,-0.2 168,-0.0 0.851 360.0 64.4 -55.5 -39.5 68.8 60.5 -17.9 3 1 A E T 34 S+ 0 0 107 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.874 107.2 39.4 -36.1 -49.1 70.4 62.7 -15.3 4 2 A M T X4 S+ 0 0 4 -3,-1.1 3,-1.7 162,-0.1 160,-0.6 0.601 86.1 112.1 -96.0 -12.2 69.3 60.1 -12.6 5 3 A V T 3< S+ 0 0 50 -4,-1.2 158,-0.1 1,-0.3 -3,-0.0 -0.285 89.8 10.8 -61.1 144.2 70.0 56.9 -14.4 6 4 A D T 3 S+ 0 0 116 1,-0.1 -1,-0.3 149,-0.1 157,-0.2 0.701 85.6 136.0 58.4 21.6 72.9 54.9 -12.8 7 5 A N < + 0 0 17 -3,-1.7 12,-0.6 84,-0.1 2,-0.3 0.361 52.9 77.7 -81.2 8.4 72.9 57.3 -9.8 8 6 A L E -AB 18 162A 1 154,-2.4 154,-1.3 10,-0.1 2,-0.3 -0.894 55.7-174.8-119.0 147.9 73.2 54.4 -7.4 9 7 A R E +A 17 0A 137 8,-2.0 8,-2.7 -2,-0.3 2,-0.2 -0.879 39.1 57.0-128.1 165.9 76.2 52.2 -6.3 10 8 A G E -A 16 0A 14 -2,-0.3 2,-0.3 6,-0.2 6,-0.3 -0.714 62.2-103.4 115.8-161.8 76.5 49.1 -4.1 11 9 A K E >> -A 15 0A 78 4,-1.3 4,-3.6 -2,-0.2 3,-0.6 -0.972 35.0 -94.9-161.9 162.6 75.1 45.6 -3.9 12 10 A S T 34 S+ 0 0 11 -2,-0.3 313,-0.2 1,-0.2 314,-0.1 0.731 120.7 61.1 -58.4 -27.5 72.5 43.6 -2.0 13 11 A G T 34 S+ 0 0 34 1,-0.1 -1,-0.2 2,-0.1 209,-0.1 0.917 125.4 10.3 -63.6 -46.9 75.4 42.5 0.2 14 12 A Q T <4 S- 0 0 62 -3,-0.6 -2,-0.2 1,-0.2 -1,-0.1 0.488 114.3-100.1-116.1 -11.3 76.4 46.0 1.5 15 13 A G E < -A 11 0A 10 -4,-3.6 -4,-1.3 17,-0.1 2,-0.4 -0.163 29.3 -87.8 111.6 161.3 73.5 48.2 0.3 16 14 A Y E -A 10 0A 1 203,-0.4 17,-2.8 17,-0.4 2,-0.3 -0.895 44.6-169.6-106.8 136.3 72.7 50.6 -2.5 17 15 A Y E -AC 9 32A 16 -8,-2.7 -8,-2.0 -2,-0.4 2,-0.3 -0.938 14.9-155.5-131.5 153.2 73.6 54.3 -2.0 18 16 A V E -AC 8 31A 2 13,-2.3 13,-2.4 -2,-0.3 2,-0.3 -0.901 30.1-109.3-120.2 147.7 73.1 57.6 -3.6 19 17 A E E + C 0 30A 62 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.607 41.9 176.2 -76.9 130.8 75.2 60.8 -3.4 20 18 A M E - C 0 29A 0 9,-3.3 9,-3.1 -2,-0.3 2,-0.4 -0.926 21.3-143.2-127.6 158.8 73.7 63.6 -1.4 21 19 A T E -DC 88 28A 19 67,-3.1 67,-2.7 -2,-0.3 2,-0.3 -0.982 17.3-174.1-119.5 142.7 74.8 67.0 -0.3 22 20 A V E > +DC 87 27A 0 5,-2.3 5,-2.7 -2,-0.4 65,-0.2 -0.972 43.1 8.9-132.8 144.8 73.9 68.6 3.1 23 21 A G T 5S- 0 0 7 63,-2.0 4,-0.2 -2,-0.3 36,-0.1 0.239 89.3 -49.1 78.6 165.7 74.6 72.1 4.5 24 22 A S T 5S+ 0 0 29 2,-0.1 36,-2.8 1,-0.0 37,-0.3 -0.979 130.0 32.4-122.5 119.0 75.9 75.4 3.1 25 23 A P T 5S- 0 0 91 0, 0.0 -3,-0.1 0, 0.0 2,-0.0 0.618 120.3 -98.2 -71.9 163.0 78.3 75.1 1.6 26 24 A P T 5 - 0 0 94 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.242 32.8-161.6 -53.8 122.5 77.5 71.6 0.3 27 25 A Q E < -C 22 0A 25 -5,-2.7 -5,-2.3 -4,-0.2 2,-0.3 -0.963 19.4-136.6-103.3 120.6 79.1 68.7 2.1 28 26 A T E +C 21 0A 66 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.597 29.5 170.5 -78.3 132.0 78.9 65.6 -0.1 29 27 A L E -C 20 0A 2 -9,-3.1 -9,-3.3 -2,-0.3 2,-0.5 -0.990 33.7-127.7-139.1 149.1 77.9 62.2 1.5 30 28 A N E -C 19 0A 9 -2,-0.3 88,-3.2 -11,-0.2 89,-0.5 -0.849 34.8-168.1 -93.9 129.5 77.0 58.7 0.3 31 29 A I E -C 18 0A 0 -13,-2.4 -13,-2.3 -2,-0.5 89,-0.3 -0.980 21.9-117.1-134.9 121.2 73.7 57.7 1.8 32 30 A L E -Ce 17 120A 15 87,-2.9 89,-3.7 -2,-0.4 2,-0.8 -0.319 24.1-132.0 -54.0 129.5 72.0 54.3 1.9 33 31 A V E + e 0 121A 0 -17,-2.8 2,-0.5 87,-0.2 -17,-0.4 -0.796 34.1 177.6 -89.8 112.1 68.7 54.1 0.1 34 32 A D E > + e 0 122A 20 87,-2.4 89,-2.5 -2,-0.8 3,-1.1 -0.887 25.9 175.8-128.1 98.2 66.4 52.5 2.7 35 33 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.4 1,-0.2 182,-0.2 0.505 81.0 70.3 -77.3 -2.3 62.7 52.0 1.9 36 34 A G T 3 S+ 0 0 12 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.305 100.9 37.9 -97.0 9.5 62.5 50.1 5.2 37 35 A S < - 0 0 14 -3,-1.1 87,-3.1 84,-0.2 86,-0.2 -0.936 62.6-142.8-151.5 174.1 62.9 53.1 7.5 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.295 63.0 96.9-130.1 9.8 61.9 56.8 7.8 39 37 A N - 0 0 7 89,-0.1 83,-1.0 98,-0.1 2,-0.7 -0.846 60.2-142.7-106.2 138.5 64.8 58.8 9.2 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.4 81,-0.2 2,-0.4 -0.911 39.0 171.8 -90.6 109.3 67.4 60.7 7.3 41 39 A A E -Fg 120 102A 1 79,-2.2 79,-2.9 -2,-0.7 2,-0.4 -0.991 11.7-175.4-135.2 123.9 70.4 59.9 9.5 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.1 -2,-0.4 77,-0.3 -0.973 33.9-106.2-129.0 137.4 74.1 60.7 8.8 43 41 A G E + g 0 104A 1 75,-3.0 11,-3.2 -2,-0.4 62,-0.1 -0.343 38.0 174.1 -54.1 127.1 77.4 60.0 10.5 44 42 A A + 0 0 15 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.204 55.5 54.1-131.6 14.5 78.5 63.3 12.2 45 43 A A S S- 0 0 34 59,-0.3 2,-2.1 7,-0.1 9,-0.1 -0.935 97.0 -88.4-145.1 159.7 81.6 62.3 14.1 46 44 A P + 0 0 91 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.320 48.1 171.7 -79.9 60.2 84.8 60.5 13.1 47 45 A H > - 0 0 60 -2,-2.1 3,-1.4 1,-0.1 59,-0.0 -0.482 40.3-124.9 -54.6 133.6 83.9 56.9 13.5 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.729 105.2 59.3 -69.0 -22.8 87.0 55.1 12.0 49 47 A F T 3 S+ 0 0 75 64,-0.1 65,-0.4 62,-0.0 2,-0.3 0.663 90.2 95.3 -69.7 -19.4 85.0 53.0 9.5 50 48 A L < - 0 0 24 -3,-1.4 68,-0.1 1,-0.1 3,-0.1 -0.604 56.1-164.2 -87.8 137.7 83.6 56.2 7.9 51 49 A H S S+ 0 0 110 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.764 80.1 5.8 -73.7 -31.1 85.0 57.9 4.8 52 50 A R - 0 0 74 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.946 64.0-167.6-155.2 153.5 83.1 61.1 5.5 53 51 A Y - 0 0 75 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.982 32.9 -96.3-154.0 157.7 80.9 62.6 8.0 54 52 A Y - 0 0 1 -11,-3.2 2,-0.7 -2,-0.3 3,-0.1 -0.630 29.5-162.0 -78.6 127.5 78.5 65.6 8.4 55 53 A Q > - 0 0 61 -2,-0.4 3,-1.7 1,-0.1 4,-0.1 -0.885 5.9-173.4-116.6 93.5 80.2 68.6 10.1 56 54 A R G > S+ 0 0 44 -2,-0.7 3,-1.3 1,-0.3 6,-0.3 0.715 80.0 66.9 -59.5 -26.3 77.4 70.9 11.3 57 55 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.689 96.0 56.6 -68.0 -24.6 79.8 73.6 12.3 58 56 A L G < S+ 0 0 95 -3,-1.7 2,-0.6 1,-0.1 -1,-0.3 0.339 92.2 87.1 -88.6 4.1 80.7 74.1 8.7 59 57 A S X - 0 0 12 -3,-1.3 3,-0.9 1,-0.1 -36,-0.1 -0.917 53.4-167.4-116.3 116.4 77.1 74.8 7.6 60 58 A S T 3 S+ 0 0 104 -36,-2.8 -1,-0.1 -2,-0.6 -4,-0.0 0.864 93.1 51.8 -59.0 -36.0 75.6 78.3 7.8 61 59 A T T 3 S+ 0 0 35 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.517 80.6 117.7 -87.2 -4.0 72.1 76.8 7.2 62 60 A Y < - 0 0 43 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.358 43.0-167.3 -67.1 142.2 72.2 74.2 10.0 63 61 A R E -H 84 0A 144 21,-2.7 21,-2.3 -2,-0.0 2,-0.2 -0.977 15.0-136.4-135.9 124.0 69.6 74.5 12.7 64 62 A D E -H 83 0A 84 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.516 6.7-162.7 -77.3 136.7 69.7 72.6 16.0 65 63 A L E - 0 0 76 17,-2.6 18,-0.2 2,-0.2 -1,-0.1 0.235 33.1-131.1-100.3 8.1 66.4 71.1 17.1 66 64 A R E S+ 0 0 226 16,-0.3 2,-0.3 1,-0.1 17,-0.1 0.895 70.9 106.6 46.1 55.9 67.7 70.7 20.7 67 65 A K E - 0 0 106 15,-0.4 15,-3.1 2,-0.0 2,-0.3 -0.948 56.3-144.5-164.4 138.3 66.5 67.1 20.9 68 66 A G E -H 81 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.767 5.1-150.8-111.2 156.7 68.3 63.7 20.8 69 67 A V E -H 80 0A 6 11,-2.2 11,-2.6 -2,-0.3 2,-0.4 -0.984 3.0-164.3-123.5 140.5 67.3 60.3 19.3 70 68 A Y E -H 79 0A 134 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.995 13.2-171.7-120.9 122.6 68.3 56.9 20.5 71 69 A V E -H 78 0A 0 7,-3.9 7,-1.6 -2,-0.4 2,-0.2 -0.779 3.1-173.9-128.2 88.4 67.6 54.2 17.8 72 70 A P E -H 77 0A 73 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.524 4.1-177.5 -75.9 145.9 68.0 50.5 18.7 73 71 A Y E > -H 76 0A 82 3,-2.8 3,-1.0 -2,-0.2 37,-0.0 -0.778 49.5 -81.2-132.3 177.0 67.7 47.7 16.1 74 72 A T T 3 S- 0 0 154 1,-0.3 2,-0.1 -2,-0.2 -1,-0.0 0.929 124.2 -6.0 -51.4 -58.6 67.9 43.9 16.4 75 73 A Q T 3 S+ 0 0 139 34,-0.1 -1,-0.3 -3,-0.0 2,-0.2 -0.593 128.6 61.2-135.6 77.4 71.7 44.1 16.3 76 74 A G E < -H 73 0A 6 -3,-1.0 -3,-2.8 -2,-0.1 2,-0.3 -0.764 53.1-174.5-177.2 148.7 72.6 47.7 15.7 77 75 A K E -HI 72 108A 36 31,-2.5 31,-2.3 -5,-0.2 2,-0.3 -0.994 3.4-174.3-143.3 153.9 72.0 51.0 17.4 78 76 A W E -HI 71 107A 4 -7,-1.6 -7,-3.9 -2,-0.3 2,-0.3 -0.977 5.3-164.1-140.5 164.9 72.6 54.6 16.8 79 77 A E E +HI 70 106A 61 27,-2.4 26,-2.5 -2,-0.3 27,-1.7 -0.982 22.6 154.6-141.4 138.5 72.2 57.8 18.7 80 78 A G E -HI 69 104A 4 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.5 -0.938 40.6 -97.1-159.6-176.3 72.2 61.3 17.4 81 79 A E E -HI 68 103A 82 22,-2.6 22,-3.1 -2,-0.3 2,-0.3 -0.937 36.5-131.4-113.7 130.7 71.2 64.9 17.6 82 80 A L E + I 0 102A 2 -15,-3.1 -17,-2.6 -2,-0.5 -15,-0.4 -0.628 44.2 128.3 -87.0 139.7 68.2 66.3 15.7 83 81 A G E -HI 64 101A 0 18,-1.8 18,-2.3 -2,-0.3 2,-0.3 -0.892 44.3-114.6-162.6-172.9 68.4 69.4 13.5 84 82 A T E +HI 63 100A 17 -21,-2.3 -21,-2.7 -2,-0.3 2,-0.3 -0.965 32.1 156.4-137.3 156.2 67.6 70.6 10.0 85 83 A D E - I 0 99A 0 14,-1.5 14,-2.3 -2,-0.3 2,-0.5 -0.927 48.3 -70.1-162.5-176.1 69.7 71.8 7.2 86 84 A L E - I 0 98A 53 -2,-0.3 -63,-2.0 12,-0.2 2,-0.4 -0.739 48.6-168.9 -97.0 127.4 69.6 72.2 3.4 87 85 A V E +DI 22 97A 1 10,-3.5 10,-2.5 -2,-0.5 2,-0.3 -0.937 9.0 173.9-125.7 138.1 69.8 68.9 1.4 88 86 A S E -D 21 0A 27 -67,-2.7 -67,-3.1 -2,-0.4 8,-0.1 -0.942 26.3-141.1-140.2 153.7 70.3 68.2 -2.2 89 87 A I > - 0 0 6 4,-0.5 3,-2.1 6,-0.4 -69,-0.2 -0.915 12.1-157.9-115.2 102.9 70.8 65.2 -4.5 90 88 A P T 3 S+ 0 0 56 0, 0.0 2,-0.3 0, 0.0 -1,-0.2 0.886 96.7 35.1 -46.1 -50.1 73.3 66.1 -7.2 91 89 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.369 114.2 72.2-101.8 48.6 72.0 63.4 -9.6 92 90 A G S < S- 0 0 3 -3,-2.1 73,-0.1 -2,-0.3 2,-0.0 -0.591 103.3 -34.5-133.2-157.9 68.4 63.9 -8.5 93 91 A P - 0 0 17 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.388 66.3-109.9 -64.8 144.7 65.9 66.6 -9.2 94 92 A N S S+ 0 0 162 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.497 82.6 101.6 -78.4 75.3 67.5 70.1 -9.3 95 93 A V - 0 0 42 -2,-2.2 -6,-0.4 -6,-0.2 2,-0.3 -0.835 57.9-143.4-140.7 176.8 66.0 71.3 -6.1 96 94 A T - 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