==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-SEP-11 3TPR . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.C.XU,M.J.LI,H.GREENBLATT,T.T.CHEN,I.SILMAN,J.L.SUSSMAN . 368 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15403.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 67.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 110 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 . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 36 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.4 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 2 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 . 2 3 4 2 2 6 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 0 116 0, 0.0 3,-2.2 0, 0.0 4,-0.7 0.000 360.0 360.0 360.0 33.4 65.8 62.0 -16.6 2 0 A V T 34 + 0 0 85 1,-0.3 3,-0.3 2,-0.2 169,-0.0 0.687 360.0 66.2 -41.2 -29.5 69.3 61.1 -17.9 3 1 A E T 34 S+ 0 0 79 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.918 106.5 42.1 -58.6 -41.1 71.0 63.4 -15.3 4 2 A M T X4 S+ 0 0 16 -3,-2.2 3,-1.4 163,-0.1 161,-0.6 0.621 88.2 113.7 -85.1 -11.7 69.7 61.0 -12.5 5 3 A V T 3< S+ 0 0 48 -4,-0.7 159,-0.1 -3,-0.3 161,-0.0 -0.330 87.2 6.8 -64.1 138.4 70.5 57.7 -14.4 6 4 A D T 3 S+ 0 0 110 1,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.734 82.0 140.9 56.5 27.7 73.3 55.7 -12.7 7 5 A N < + 0 0 12 -3,-1.4 12,-0.5 84,-0.1 2,-0.3 0.305 48.2 83.3 -81.9 11.7 73.5 57.9 -9.7 8 6 A L E +AB 18 163A 1 155,-2.0 155,-1.1 10,-0.1 2,-0.3 -0.887 51.9 175.9-113.0 145.2 74.0 55.0 -7.2 9 7 A R E +AB 17 162A 81 8,-1.8 8,-2.4 -2,-0.3 2,-0.3 -0.843 12.7 137.1-134.9 172.4 77.3 53.2 -6.4 10 8 A G E -AB 16 161A 4 151,-0.9 151,-0.7 -2,-0.3 2,-0.4 -0.963 43.4-106.2 169.3 174.9 78.1 50.4 -4.0 11 9 A K E >> -A 15 0A 79 4,-0.6 3,-2.9 -2,-0.3 4,-0.6 -0.963 54.4 -82.4-126.5 151.2 80.0 47.2 -3.3 12 10 A S T 34 S+ 0 0 63 -2,-0.4 146,-0.0 1,-0.3 -2,-0.0 -0.278 116.2 7.4 -52.4 129.3 78.3 43.8 -3.0 13 11 A G T 34 S+ 0 0 53 1,-0.1 -1,-0.3 287,-0.1 210,-0.1 0.402 112.2 87.2 85.5 -2.6 76.9 43.4 0.4 14 12 A Q T <4 S- 0 0 51 -3,-2.9 -2,-0.2 1,-0.2 98,-0.1 0.492 91.5-111.8-112.4 -1.8 77.7 46.9 1.5 15 13 A G E < -A 11 0A 24 -4,-0.6 -4,-0.6 17,-0.1 2,-0.5 -0.204 28.5 -78.2 103.9 172.0 74.5 48.8 0.3 16 14 A Y E -A 10 0A 13 17,-0.3 17,-2.9 204,-0.3 2,-0.3 -0.950 47.6-176.8-111.6 132.4 73.6 51.4 -2.4 17 15 A Y E -AC 9 32A 26 -8,-2.4 -8,-1.8 -2,-0.5 2,-0.3 -0.888 15.9-152.4-130.5 159.2 74.4 55.0 -1.8 18 16 A V E -AC 8 31A 1 13,-2.2 13,-2.7 -2,-0.3 2,-0.4 -0.903 29.0-108.5-122.9 150.2 73.9 58.3 -3.5 19 17 A E E + C 0 30A 65 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.624 42.1 173.9 -81.7 136.2 76.0 61.4 -3.3 20 18 A M E - C 0 29A 0 9,-3.2 9,-2.3 -2,-0.4 2,-0.4 -0.883 22.6-136.2-129.9 163.3 74.4 64.3 -1.3 21 19 A T E -DC 88 28A 19 67,-2.9 67,-2.2 -2,-0.3 2,-0.3 -0.991 17.1-168.8-121.1 143.6 75.6 67.7 -0.2 22 20 A V E > -DC 87 27A 0 5,-2.7 5,-3.0 -2,-0.4 65,-0.2 -0.960 44.0 -3.2-128.1 144.9 75.0 69.2 3.2 23 21 A G T 5S- 0 0 5 63,-1.4 4,-0.2 -2,-0.3 36,-0.1 0.182 90.2 -39.0 68.7 174.9 75.5 72.8 4.6 24 22 A S T 5S+ 0 0 32 2,-0.2 36,-1.7 0, 0.0 37,-0.3 -0.980 132.9 25.9-122.5 121.4 76.9 76.1 3.1 25 23 A P T 5S- 0 0 101 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.677 121.5 -99.0 -68.6 167.3 79.2 75.9 1.4 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.312 29.6-154.3 -62.7 136.1 78.2 72.2 0.5 27 25 A Q E < -C 22 0A 27 -5,-3.0 -5,-2.7 -4,-0.2 2,-0.5 -0.922 19.5-134.4-101.9 136.4 79.8 69.3 2.2 28 26 A T E +C 21 0A 53 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.795 30.8 167.6-101.4 128.7 79.8 66.2 0.1 29 27 A L E -C 20 0A 2 -9,-2.3 -9,-3.2 -2,-0.5 2,-0.5 -0.968 34.8-126.1-133.3 150.9 78.8 62.8 1.6 30 28 A N E -C 19 0A 14 -2,-0.3 88,-2.4 -11,-0.2 89,-0.5 -0.859 33.7-164.5 -89.4 133.0 77.9 59.4 0.3 31 29 A I E -Ce 18 119A 0 -13,-2.7 -13,-2.2 -2,-0.5 89,-0.3 -0.958 18.6-125.1-135.4 117.4 74.5 58.3 1.7 32 30 A L E -Ce 17 120A 16 87,-2.9 89,-3.5 -2,-0.5 2,-0.7 -0.300 25.0-132.4 -60.2 133.0 73.0 54.9 1.9 33 31 A V E + e 0 121A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.834 31.5 175.9 -94.5 113.9 69.5 54.8 0.3 34 32 A D E > - e 0 122A 10 87,-2.4 89,-2.9 -2,-0.7 3,-0.8 -0.926 24.6-179.0-128.7 111.5 67.1 53.0 2.7 35 33 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.566 81.4 70.0 -86.3 -0.1 63.3 52.6 2.0 36 34 A G T 3 S+ 0 0 15 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.134 101.3 38.0-101.4 22.8 62.9 50.7 5.3 37 35 A S < - 0 0 13 -3,-0.8 87,-2.5 84,-0.1 86,-0.1 -0.945 64.4-142.7-161.4 167.4 63.6 53.6 7.7 38 36 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.278 61.3 96.5-133.0 12.3 62.7 57.4 7.8 39 37 A N - 0 0 12 98,-0.1 83,-0.9 89,-0.1 2,-0.6 -0.879 57.3-144.7-107.6 140.0 65.7 59.3 9.3 40 38 A F E +F 121 0A 7 -2,-0.4 62,-1.2 81,-0.3 2,-0.4 -0.883 36.0 166.2 -92.6 125.2 68.3 61.1 7.5 41 39 A A E -Fg 120 102A 0 79,-2.3 79,-2.9 -2,-0.6 2,-0.3 -0.980 12.8-176.0-151.6 128.7 71.4 60.7 9.6 42 40 A V E -Fg 119 103A 0 60,-1.9 62,-3.5 -2,-0.4 77,-0.2 -0.967 36.6 -92.4-131.9 150.3 75.1 61.3 8.9 43 41 A G E + g 0 104A 2 75,-2.6 11,-2.9 -2,-0.3 62,-0.1 -0.201 40.1 172.8 -49.5 136.2 78.5 60.8 10.6 44 42 A A + 0 0 14 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 0.290 58.2 51.7-136.5 7.1 79.4 64.0 12.4 45 43 A A S S- 0 0 34 59,-0.4 2,-2.2 7,-0.1 -1,-0.1 -0.934 98.3 -89.2-141.3 158.0 82.6 63.0 14.3 46 44 A P + 0 0 93 0, 0.0 7,-0.1 0, 0.0 59,-0.0 -0.364 47.9 174.5 -78.3 63.7 85.9 61.4 13.1 47 45 A H > - 0 0 54 -2,-2.2 3,-1.7 1,-0.1 5,-0.0 -0.487 39.2-124.2 -51.8 132.3 85.0 57.7 13.5 48 46 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.828 105.2 58.6 -66.8 -31.6 88.1 56.1 12.0 49 47 A F T 3 S+ 0 0 78 64,-0.0 65,-0.4 62,-0.0 2,-0.4 0.562 88.4 97.6 -59.4 -17.7 86.1 53.9 9.4 50 48 A L < - 0 0 20 -3,-1.7 3,-0.1 1,-0.1 68,-0.1 -0.648 61.0-157.9 -89.7 129.6 84.7 57.1 7.9 51 49 A H S S- 0 0 119 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.744 81.3 -18.4 -65.3 -32.9 86.2 58.7 4.8 52 50 A R - 0 0 75 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.961 62.4-156.9-162.1 177.8 84.4 62.0 5.9 53 51 A Y - 0 0 66 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.974 36.9 -82.0-162.2 162.0 81.7 63.4 8.0 54 52 A Y - 0 0 1 -11,-2.9 2,-0.9 -2,-0.3 3,-0.1 -0.528 35.7-159.9 -74.2 122.7 79.5 66.4 8.4 55 53 A Q > - 0 0 65 -2,-0.4 3,-1.9 1,-0.2 4,-0.1 -0.831 5.0-170.6-108.8 93.2 81.4 69.2 10.1 56 54 A R G > S+ 0 0 44 -2,-0.9 3,-1.5 1,-0.3 6,-0.2 0.739 77.9 66.8 -55.3 -29.8 78.6 71.4 11.5 57 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.698 95.2 60.2 -68.0 -19.9 80.9 74.2 12.5 58 56 A L G < S+ 0 0 101 -3,-1.9 2,-0.5 1,-0.0 -1,-0.3 0.361 90.7 83.4 -86.7 3.8 81.7 74.9 8.8 59 57 A S < - 0 0 12 -3,-1.5 3,-0.5 1,-0.1 -36,-0.1 -0.925 53.2-167.5-120.9 121.4 78.1 75.6 7.8 60 58 A S S S+ 0 0 110 -36,-1.7 -1,-0.1 -2,-0.5 -4,-0.0 0.764 92.6 55.2 -72.8 -24.7 76.4 79.0 8.2 61 59 A T S S+ 0 0 33 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.596 80.3 115.7 -85.0 -10.6 72.9 77.5 7.5 62 60 A Y - 0 0 47 -3,-0.5 2,-0.4 -6,-0.2 23,-0.2 -0.363 44.4-172.3 -59.5 138.4 73.2 74.9 10.2 63 61 A R E -H 84 0A 148 21,-1.9 21,-1.9 -2,-0.0 2,-0.2 -0.988 17.8-133.9-137.5 125.5 70.7 75.3 13.0 64 62 A D E -H 83 0A 84 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.560 12.1-168.9 -79.0 139.2 70.7 73.3 16.2 65 63 A L E - 0 0 79 17,-1.7 18,-0.2 -2,-0.2 -1,-0.1 0.303 34.3-134.4-103.8 -6.2 67.3 71.8 17.4 66 64 A R E + 0 0 135 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.917 64.5 109.6 56.8 55.5 68.9 71.0 20.8 67 65 A K E - 0 0 51 15,-0.4 15,-2.1 2,-0.0 -2,-0.2 -0.967 56.1-133.5-159.1 149.3 67.5 67.4 21.1 68 66 A G E -H 81 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.512 8.7-156.2-104.6 169.3 69.0 64.0 20.9 69 67 A V E -H 80 0A 9 11,-1.6 11,-2.6 -2,-0.2 2,-0.4 -0.967 3.3-168.5-145.5 140.3 68.1 60.7 19.1 70 68 A Y E -H 79 0A 130 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.947 7.6-176.9-132.5 110.2 69.0 57.1 20.0 71 69 A V E -H 78 0A 1 7,-3.1 7,-2.5 -2,-0.4 2,-0.2 -0.876 4.4-168.4-114.1 97.4 68.3 54.5 17.3 72 70 A P - 0 0 70 0, 0.0 2,-0.3 0, 0.0 5,-0.2 -0.572 8.6-162.6 -71.8 145.5 69.1 50.8 18.2 73 71 A Y - 0 0 71 -2,-0.2 4,-0.1 2,-0.2 37,-0.0 -0.757 43.4 -87.6-109.1 173.8 69.0 48.4 15.4 74 72 A T S S- 0 0 157 -2,-0.3 3,-0.1 1,-0.1 -1,-0.0 0.837 122.6 -18.8 -33.8 -54.7 68.7 44.6 15.5 75 73 A Q S S+ 0 0 58 34,-0.1 2,-0.7 1,-0.1 -2,-0.2 0.512 129.6 85.0-113.8 -42.7 72.6 44.7 15.8 76 74 A G + 0 0 9 -4,-0.2 2,-0.4 34,-0.1 33,-0.2 -0.499 55.0 179.5 -85.3 101.7 73.3 48.3 14.5 77 75 A K E + I 0 108A 43 31,-2.6 31,-3.4 -2,-0.7 2,-0.3 -0.771 4.7 169.4-109.1 133.8 73.0 51.2 17.0 78 76 A W E -HI 71 107A 3 -7,-2.5 -7,-3.1 -2,-0.4 2,-0.4 -0.979 13.4-164.5-135.3 162.6 73.5 54.9 16.6 79 77 A E E +HI 70 106A 91 27,-2.4 27,-2.0 -2,-0.3 26,-1.8 -0.999 21.4 158.9-139.8 135.8 73.0 58.1 18.6 80 78 A G E -HI 69 104A 3 -11,-2.6 -11,-1.6 -2,-0.4 2,-0.5 -0.882 37.5 -98.6-149.0-174.6 73.0 61.7 17.3 81 79 A E E -HI 68 103A 80 22,-2.7 22,-2.7 -2,-0.3 -13,-0.2 -0.938 35.5-131.1-117.9 125.6 72.1 65.4 17.6 82 80 A L E + I 0 102A 7 -15,-2.1 -17,-1.7 -2,-0.5 -16,-0.5 -0.428 42.8 133.7 -76.9 140.8 69.2 66.8 15.7 83 81 A G E -HI 64 101A 2 18,-1.9 18,-2.3 -19,-0.2 2,-0.3 -0.855 42.8-118.4-158.3-171.9 69.5 70.0 13.6 84 82 A T E +HI 63 100A 13 -21,-1.9 -21,-1.9 -2,-0.2 2,-0.3 -0.996 33.0 158.4-139.4 150.3 68.5 71.2 10.3 85 83 A D E - I 0 99A 0 14,-1.9 14,-1.9 -2,-0.3 2,-0.5 -0.930 47.5 -68.1-158.6 179.5 70.6 72.4 7.3 86 84 A L E - I 0 98A 52 -2,-0.3 -63,-1.4 12,-0.2 2,-0.4 -0.653 50.2-169.1 -83.3 119.9 70.6 72.9 3.6 87 85 A V E +DI 22 97A 2 10,-4.0 10,-2.7 -2,-0.5 2,-0.3 -0.867 11.0 167.0-114.5 145.0 70.5 69.6 1.6 88 86 A S E -D 21 0A 27 -67,-2.2 -67,-2.9 -2,-0.4 8,-0.1 -0.981 27.8-140.4-149.6 157.1 71.0 68.9 -2.1 89 87 A I > - 0 0 9 4,-0.5 3,-1.2 6,-0.5 -69,-0.2 -0.932 9.8-157.2-122.8 106.8 71.5 66.0 -4.4 90 88 A P T 3 S+ 0 0 52 0, 0.0 2,-1.1 0, 0.0 -1,-0.2 0.939 95.7 39.4 -52.6 -53.5 74.0 66.7 -7.1 91 89 A H T 3 S+ 0 0 99 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.407 114.0 67.3 -89.1 56.5 72.6 63.9 -9.5 92 90 A G S < S- 0 0 10 -3,-1.2 74,-0.0 -2,-1.1 76,-0.0 -0.723 104.7 -33.5-145.4-159.7 69.0 64.7 -8.5 93 91 A P - 0 0 20 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.340 65.2-109.3 -65.8 146.5 66.7 67.6 -9.1 94 92 A N S S+ 0 0 175 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.462 82.5 101.1 -76.7 70.4 68.4 71.0 -9.1 95 93 A V - 0 0 47 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.3 -0.837 57.3-143.7-137.6 177.7 67.0 72.2 -5.8 96 94 A T - 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