==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 08-FEB-08 2ZHR . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.SHIMIZU,N.NUKINA . 789 5 6 3 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 32540.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 533 67.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 36 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 225 28.5 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 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 . 3 0.4 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 . 85 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 2 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 . 10 6 7 3 6 8 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 -4 A R 0 0 203 0, 0.0 2,-1.5 0, 0.0 186,-1.3 0.000 360.0 360.0 360.0-161.0 5.0 -16.5 33.3 2 -3 A G > + 0 0 41 1,-0.2 3,-0.7 184,-0.2 183,-0.1 -0.444 360.0 157.3 -90.6 63.2 5.7 -16.1 37.0 3 -2 A S T 3 S+ 0 0 47 -2,-1.5 2,-0.4 1,-0.3 -1,-0.2 0.901 73.0 24.7 -52.8 -51.1 9.4 -16.9 36.8 4 -1 A F T >> + 0 0 52 -3,-0.3 3,-1.0 1,-0.1 4,-1.0 -0.632 66.9 161.7-123.2 76.1 10.4 -15.1 40.0 5 0 A V T <4 S+ 0 0 108 -3,-0.7 3,-0.3 -2,-0.4 -1,-0.1 0.816 71.7 61.7 -62.1 -36.7 7.4 -15.0 42.4 6 1 A E T 34 S+ 0 0 99 1,-0.2 -1,-0.2 4,-0.0 -2,-0.0 0.724 112.0 39.2 -66.3 -18.7 9.4 -14.3 45.6 7 2 A M T X4 S+ 0 0 6 -3,-1.0 3,-1.1 171,-0.0 172,-0.7 0.591 86.8 108.5-106.3 -14.0 10.7 -11.0 44.1 8 3 A V T 3< S+ 0 0 35 -4,-1.0 170,-0.1 -3,-0.3 -6,-0.0 -0.437 89.2 13.1 -65.5 137.1 7.6 -9.7 42.3 9 4 A D T 3 S+ 0 0 91 149,-0.1 169,-0.3 -2,-0.1 -1,-0.2 0.793 82.9 135.1 67.7 33.1 6.1 -6.7 44.1 10 5 A N < + 0 0 15 -3,-1.1 12,-0.6 165,-0.1 2,-0.3 0.395 49.7 81.2 -93.3 6.1 9.2 -6.1 46.3 11 6 A L E -AB 21 177A 0 166,-2.4 165,-3.0 10,-0.1 166,-0.8 -0.755 51.5-175.8-113.0 158.9 9.3 -2.4 45.8 12 7 A R E +A 20 0A 68 8,-1.6 8,-2.7 164,-0.3 2,-0.3 -0.957 39.6 52.1-144.8 159.2 7.4 0.6 47.3 13 8 A G E -A 19 0A 5 158,-0.6 2,-0.3 -2,-0.3 6,-0.2 -0.747 64.1 -98.2 115.7-163.2 7.4 4.4 46.7 14 9 A K E >> -A 18 0A 47 4,-1.1 4,-3.7 -2,-0.3 3,-0.9 -0.983 34.5 -88.3-158.4 167.0 6.9 6.6 43.7 15 10 A S T 34 S+ 0 0 8 -2,-0.3 765,-0.5 1,-0.2 325,-0.2 0.825 120.0 53.7 -46.1 -42.1 8.6 8.8 41.0 16 11 A G T 34 S+ 0 0 5 1,-0.2 -1,-0.2 763,-0.2 221,-0.1 0.834 126.4 17.8 -67.2 -35.8 8.6 11.8 43.2 17 12 A Q T <4 S- 0 0 43 -3,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.552 114.0-105.8-113.5 -12.9 10.3 10.3 46.3 18 13 A G E < -A 14 0A 1 -4,-3.7 -4,-1.1 762,-0.1 2,-0.4 -0.117 25.6 -88.7 105.7 156.6 11.9 7.2 44.8 19 14 A Y E -A 13 0A 0 215,-0.4 17,-2.9 17,-0.4 2,-0.3 -0.877 44.0-170.8-105.2 136.1 11.3 3.4 44.8 20 15 A Y E -AC 12 35A 3 -8,-2.7 -8,-1.6 -2,-0.4 2,-0.3 -0.911 14.3-151.0-130.5 155.8 12.9 1.3 47.5 21 16 A V E -AC 11 34A 1 13,-2.7 13,-3.3 -2,-0.3 2,-0.4 -0.854 30.6-104.8-119.8 156.2 13.4 -2.4 48.3 22 17 A E E + C 0 33A 59 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.660 44.4 171.0 -84.1 133.3 13.8 -4.0 51.7 23 18 A M E - C 0 32A 0 9,-2.8 9,-3.0 -2,-0.4 2,-0.4 -0.934 23.2-144.9-137.7 161.7 17.3 -5.0 52.8 24 19 A T E -DC 91 31A 16 67,-2.4 67,-2.2 -2,-0.3 2,-0.4 -0.993 14.4-173.3-129.6 136.5 19.0 -6.3 55.9 25 20 A V E > +DC 90 30A 0 5,-2.0 5,-1.9 -2,-0.4 65,-0.2 -0.979 45.1 10.8-129.6 142.7 22.6 -5.5 56.9 26 21 A G T 5S- 0 0 6 63,-2.5 4,-0.1 -2,-0.4 36,-0.1 -0.068 88.0 -49.7 87.5 172.8 24.6 -6.9 59.8 27 22 A S T 5S+ 0 0 30 2,-0.2 36,-2.6 1,-0.1 37,-0.3 -0.981 130.6 33.4-133.2 115.4 24.4 -9.8 62.3 28 23 A P T 5S- 0 0 99 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.579 121.5-103.9 -64.7 156.5 21.8 -9.9 63.7 29 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.274 31.2-153.6 -58.7 131.1 20.1 -8.6 60.5 30 25 A Q E < -C 25 0A 30 -5,-1.9 -5,-2.0 -4,-0.1 2,-0.3 -0.939 15.5-134.3-108.3 117.1 19.1 -5.0 60.7 31 26 A T E +C 24 0A 51 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.527 32.5 165.5 -76.5 135.5 16.1 -4.2 58.4 32 27 A L E -C 23 0A 3 -9,-3.0 -9,-2.8 -2,-0.3 2,-0.6 -0.996 36.7-123.0-149.3 143.8 16.4 -1.0 56.2 33 28 A N E -C 22 0A 2 -2,-0.3 88,-2.5 -11,-0.2 89,-1.2 -0.806 32.1-160.2 -91.7 120.8 14.5 0.4 53.2 34 29 A I E -Ce 21 122A 0 -13,-3.3 -13,-2.7 -2,-0.6 89,-0.2 -0.897 15.1-129.3-112.0 122.5 16.9 1.0 50.4 35 30 A L E -Ce 20 123A 0 87,-2.5 89,-3.3 -2,-0.5 2,-0.7 -0.428 23.9-130.2 -63.9 130.4 16.3 3.4 47.4 36 31 A V E + e 0 124A 0 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.785 34.4 175.4 -87.4 113.7 17.0 1.6 44.1 37 32 A D E > + e 0 125A 0 87,-2.2 89,-2.2 -2,-0.7 3,-1.0 -0.889 24.4 175.7-128.7 103.2 19.3 3.9 42.2 38 33 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.446 78.2 75.1 -80.6 0.8 20.8 2.9 38.8 39 34 A G T 3 S+ 0 0 1 164,-0.1 744,-2.5 88,-0.1 2,-0.3 0.354 100.1 35.5 -94.0 5.1 22.3 6.4 38.5 40 35 A S < - 0 0 0 -3,-1.0 87,-3.3 742,-0.2 92,-0.1 -0.905 63.0-141.0-146.5 175.3 25.0 5.7 41.0 41 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.255 64.8 99.6-127.7 13.1 27.4 3.0 42.2 42 37 A N - 0 0 4 98,-0.1 83,-1.1 89,-0.1 2,-0.7 -0.865 55.5-149.2-109.3 137.0 27.6 3.4 46.0 43 38 A F E +F 124 0A 9 -2,-0.4 62,-2.6 81,-0.2 2,-0.3 -0.892 36.5 158.9 -99.1 113.2 25.7 1.4 48.6 44 39 A A E -Fg 123 105A 0 79,-1.8 79,-3.2 -2,-0.7 2,-0.3 -0.985 19.7-171.8-139.0 149.7 25.2 3.7 51.6 45 40 A V E -Fg 122 106A 0 60,-2.7 62,-2.9 -2,-0.3 77,-0.3 -0.985 37.4 -93.9-141.4 150.4 22.9 3.9 54.6 46 41 A G E + g 0 107A 2 75,-2.9 11,-2.7 -2,-0.3 62,-0.1 -0.425 37.4 179.3 -60.6 132.3 22.0 6.4 57.3 47 42 A A + 0 0 14 60,-2.4 -1,-0.1 9,-0.2 12,-0.1 0.258 59.8 47.7-120.1 8.8 24.2 5.5 60.3 48 43 A A S S- 0 0 39 59,-0.4 -1,-0.1 7,-0.1 9,-0.1 -0.996 98.4 -74.8-150.1 149.5 23.0 8.2 62.7 49 44 A P + 0 0 99 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.087 51.7 177.6 -44.8 130.9 19.8 9.7 64.0 50 45 A H > - 0 0 49 3,-0.4 3,-2.6 -4,-0.1 -4,-0.0 -0.999 39.3-123.9-142.1 137.3 18.2 12.0 61.4 51 46 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.724 114.8 45.7 -52.0 -23.6 14.8 13.9 61.6 52 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 69,-0.0 65,-0.3 0.381 100.4 83.3-101.3 3.4 13.7 12.2 58.4 53 48 A L < - 0 0 18 -3,-2.6 -3,-0.4 1,-0.1 3,-0.1 -0.927 49.4-172.7-115.1 129.2 14.8 8.7 59.4 54 49 A H S S+ 0 0 155 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.729 81.4 4.8 -84.2 -25.0 12.8 6.3 61.5 55 50 A R - 0 0 84 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.936 66.4-173.3-150.8 170.3 15.7 3.9 61.7 56 51 A Y - 0 0 66 -2,-0.3 -9,-0.2 -9,-0.1 2,-0.1 -0.987 36.9 -74.3-165.0 163.5 19.3 3.5 60.7 57 52 A Y - 0 0 3 -11,-2.7 2,-0.5 -2,-0.3 -31,-0.1 -0.408 35.5-163.1 -67.0 132.6 22.4 1.2 60.5 58 53 A Q > - 0 0 70 1,-0.1 3,-2.1 -2,-0.1 4,-0.3 -0.794 8.5-177.5-123.1 87.2 24.1 0.6 63.8 59 54 A R G > S+ 0 0 43 -2,-0.5 3,-2.0 1,-0.3 6,-0.3 0.833 79.6 64.4 -50.7 -42.0 27.6 -0.8 63.2 60 55 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 3,-0.0 3,-0.0 0.466 102.7 51.4 -67.4 2.1 28.3 -1.3 66.9 61 56 A L G < S+ 0 0 96 -3,-2.1 2,-0.7 1,-0.0 -1,-0.3 0.391 90.5 89.6-114.6 -2.3 25.5 -3.9 67.0 62 57 A S X - 0 0 10 -3,-2.0 3,-1.4 -4,-0.3 -36,-0.1 -0.867 56.2-165.0-102.8 113.0 26.7 -5.9 64.1 63 58 A S T 3 S+ 0 0 105 -36,-2.6 -1,-0.1 -2,-0.7 -4,-0.0 0.726 92.4 50.5 -65.3 -22.5 29.1 -8.7 65.0 64 59 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.3 25,-0.1 2,-0.1 0.310 81.6 125.8 -98.8 6.5 30.1 -9.1 61.3 65 60 A Y < - 0 0 55 -3,-1.4 2,-0.4 -6,-0.3 23,-0.2 -0.397 42.3-161.5 -68.0 142.2 30.8 -5.4 60.8 66 61 A R E -H 87 0A 144 21,-2.4 21,-2.1 -2,-0.1 2,-0.4 -0.982 10.0-141.4-131.6 122.6 34.3 -4.5 59.4 67 62 A D E -H 86 0A 99 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.667 11.5-172.1 -83.6 127.1 35.8 -1.0 59.6 68 63 A L E - 0 0 71 17,-1.8 18,-0.2 -2,-0.4 -1,-0.1 0.357 32.3-134.6 -98.6 4.1 37.8 0.0 56.5 69 64 A R E + 0 0 219 16,-0.3 2,-0.4 1,-0.1 17,-0.1 0.846 64.2 118.4 45.6 45.2 39.1 3.2 58.2 70 65 A K E - 0 0 89 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.994 55.9-137.5-144.8 135.9 38.3 5.3 55.2 71 66 A G E -H 84 0A 54 -2,-0.4 2,-0.3 13,-0.2 13,-0.2 -0.432 19.1-166.2 -85.2 163.4 36.1 8.3 54.6 72 67 A V E -H 83 0A 8 11,-1.9 11,-2.3 -2,-0.1 2,-0.4 -0.983 9.6-163.0-153.4 140.1 33.9 8.8 51.5 73 68 A Y E -H 82 0A 95 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.985 7.5-174.9-125.0 131.7 32.0 11.7 49.9 74 69 A V E -H 81 0A 1 7,-2.6 7,-1.6 -2,-0.4 2,-0.4 -0.912 0.7-173.8-134.9 111.8 29.2 11.3 47.3 75 70 A P E -H 80 0A 8 0, 0.0 709,-2.4 0, 0.0 5,-0.2 -0.806 7.1-167.5-101.2 139.7 27.5 14.2 45.6 76 71 A Y B -N 783 0B 5 3,-3.3 3,-0.4 -2,-0.4 707,-0.3 -0.617 45.6 -88.3-116.1 178.9 24.5 13.7 43.2 77 72 A T S S+ 0 0 42 705,-2.7 2,-0.4 1,-0.3 705,-0.2 0.895 125.8 15.3 -53.2 -37.4 22.8 16.0 40.7 78 73 A Q S S+ 0 0 86 703,-1.9 703,-0.4 704,-0.3 -1,-0.3 -0.906 126.0 9.0-142.3 109.5 20.7 16.9 43.8 79 74 A G - 0 0 11 -3,-0.4 -3,-3.3 -2,-0.4 2,-0.3 -0.173 57.7-156.2 107.1 158.4 21.9 16.1 47.3 80 75 A K E -HI 75 111A 90 31,-1.7 31,-2.7 -5,-0.2 2,-0.3 -0.985 4.8-165.3-164.3 163.5 25.0 14.7 48.9 81 76 A W E -HI 74 110A 3 -7,-1.6 -7,-2.6 -2,-0.3 2,-0.3 -0.991 11.4-146.0-155.3 160.2 26.4 12.9 51.9 82 77 A E E +HI 73 109A 109 27,-2.8 27,-2.2 -2,-0.3 26,-1.8 -0.943 32.9 145.6-126.3 146.4 29.6 12.0 53.7 83 78 A G E -HI 72 107A 4 -11,-2.3 -11,-1.9 -2,-0.3 2,-0.4 -0.958 43.7 -85.7-165.5-176.4 30.2 8.8 55.6 84 79 A E E -HI 71 106A 90 22,-2.1 22,-3.2 -2,-0.3 -13,-0.2 -0.894 37.5-127.9-111.8 134.5 32.6 6.1 56.7 85 80 A L E + I 0 105A 1 -15,-2.9 -17,-1.8 -2,-0.4 -15,-0.5 -0.509 42.7 132.8 -81.5 146.7 33.4 3.0 54.6 86 81 A G E -HI 67 104A 1 18,-1.2 18,-3.6 -19,-0.2 2,-0.3 -0.952 41.2-117.3-172.6 177.0 33.1 -0.6 55.9 87 82 A T E +HI 66 103A 15 -21,-2.1 -21,-2.4 -2,-0.3 2,-0.3 -0.909 31.0 157.9-130.3 160.4 31.8 -4.0 54.9 88 83 A D E - I 0 102A 0 14,-1.4 14,-2.2 -2,-0.3 2,-0.3 -0.968 47.5 -74.4-168.1 170.3 29.2 -6.3 56.4 89 84 A L E - I 0 101A 52 -2,-0.3 -63,-2.5 12,-0.2 2,-0.3 -0.617 50.5-169.7 -79.5 137.0 26.8 -9.2 55.5 90 85 A V E +DI 25 100A 2 10,-2.9 10,-2.1 -2,-0.3 2,-0.3 -0.939 10.1 176.3-130.2 150.8 23.9 -8.1 53.4 91 86 A S E -DI 24 99A 29 -67,-2.2 -67,-2.4 -2,-0.3 8,-0.1 -0.974 25.6-138.4-149.0 160.2 20.6 -9.8 52.3 92 87 A I > - 0 0 11 6,-0.5 3,-0.9 4,-0.4 -69,-0.2 -0.877 12.2-157.7-125.7 96.5 17.5 -9.0 50.4 93 88 A P T 3 S+ 0 0 49 0, 0.0 2,-1.1 0, 0.0 -1,-0.2 0.866 94.3 38.8 -36.1 -58.4 14.4 -10.6 52.1 94 89 A H T 3 S+ 0 0 94 -72,-0.4 -84,-0.1 -84,-0.1 -72,-0.1 -0.547 114.3 60.2 -98.8 67.9 12.4 -10.5 48.9 95 90 A G S < S- 0 0 1 -2,-1.1 85,-0.1 -3,-0.9 -87,-0.0 -0.807 100.4 -21.4-162.0-160.0 15.1 -11.5 46.5 96 91 A P - 0 0 25 0, 0.0 2,-1.8 0, 0.0 -4,-0.4 -0.254 67.6-111.5 -59.9 150.3 17.6 -14.4 45.9 97 92 A N S S+ 0 0 152 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.539 79.1 102.3 -86.2 75.3 18.2 -16.6 49.0 98 93 A V - 0 0 50 -2,-1.8 -6,-0.5 -6,-0.1 2,-0.4 -0.958 56.6-143.1-149.1 164.3 21.8 -15.6 49.6 99 94 A T E - I 0 91A 83 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -1.000 21.6-177.7-133.8 132.4 23.9 -13.4 51.8 100 95 A V E - 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