==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-MAY-10 3N4L . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.H.YAO . 1125 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46132.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 753 66.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 53 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 321 28.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 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 . 8 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 . 5 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 . 135 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 75 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 5 1 0 0 3 0 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 7 5 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 . 7 13 8 9 12 11 2 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 . 1 3 0 6 0 0 0 0 0 0 0 0 1 2 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 S > 0 0 115 0, 0.0 3,-1.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 73.3 56.3 0.6 30.8 2 5 A F G > + 0 0 67 1,-0.3 3,-1.9 2,-0.2 4,-0.5 0.614 360.0 81.7 -76.7 -17.0 52.6 0.6 30.5 3 6 A V G > S+ 0 0 107 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.814 82.4 64.3 -59.3 -29.4 51.8 2.4 33.7 4 7 A E G < S+ 0 0 100 -3,-1.1 -1,-0.3 1,-0.2 -2,-0.2 0.636 104.8 49.4 -69.4 -8.7 52.4 5.7 32.0 5 8 A M G X S+ 0 0 7 -3,-1.9 3,-1.1 -4,-0.1 161,-0.6 0.508 79.7 109.6-108.8 -9.9 49.4 4.9 29.8 6 9 A V T < S+ 0 0 37 -3,-1.0 159,-0.1 -4,-0.5 169,-0.0 -0.417 89.3 13.2 -68.6 148.2 46.9 3.9 32.4 7 10 A D T 3 S+ 0 0 95 149,-0.1 -1,-0.3 1,-0.1 158,-0.2 0.817 82.1 135.2 49.2 40.1 44.0 6.5 32.7 8 11 A N < + 0 0 15 -3,-1.1 12,-0.6 156,-0.2 2,-0.4 0.376 54.6 77.1 -94.0 6.9 45.1 8.3 29.5 9 12 A L E +AB 19 164A 0 155,-1.8 155,-1.7 10,-0.1 2,-0.2 -0.943 49.6 165.0-120.8 140.0 41.5 8.4 28.4 10 13 A R E +AB 18 163A 123 8,-1.5 8,-3.1 -2,-0.4 2,-0.2 -0.761 5.8 152.9-131.7 176.9 38.5 10.6 29.3 11 14 A G E - B 0 162A 3 151,-1.1 151,-1.4 -2,-0.2 2,-0.3 -0.871 41.7-101.6 176.1 169.4 35.0 11.4 27.8 12 15 A K > - 0 0 77 4,-0.4 3,-1.6 -2,-0.2 4,-0.3 -0.737 60.6 -80.5 -93.3 156.8 31.5 12.4 28.7 13 16 A S T 3 S+ 0 0 55 -2,-0.3 -1,-0.1 1,-0.2 146,-0.0 -0.344 117.2 7.5 -56.3 133.7 28.8 9.7 28.9 14 17 A G T 3 S+ 0 0 36 1,-0.1 -1,-0.2 210,-0.1 210,-0.2 0.272 109.7 88.8 80.8 -11.9 27.7 8.9 25.3 15 18 A Q S < S- 0 0 55 -3,-1.6 -2,-0.1 1,-0.2 -1,-0.1 0.204 90.4-117.2-108.6 14.3 30.2 11.1 23.6 16 19 A G - 0 0 14 -4,-0.3 -4,-0.4 -5,-0.1 2,-0.3 0.041 33.2 -66.6 85.8 175.1 33.1 8.5 23.2 17 20 A Y - 0 0 10 17,-0.3 17,-2.9 204,-0.2 2,-0.3 -0.798 42.1-161.5-110.6 145.7 36.6 8.3 24.6 18 21 A Y E -AC 10 33A 21 -8,-3.1 -8,-1.5 -2,-0.3 2,-0.4 -0.914 9.9-160.0-131.1 153.1 39.6 10.5 23.9 19 22 A V E -AC 9 32A 1 13,-2.7 13,-2.9 -2,-0.3 2,-0.3 -0.947 32.4-109.8-123.3 142.1 43.4 10.4 24.2 20 23 A E E + C 0 31A 75 -12,-0.6 72,-0.3 -2,-0.4 2,-0.3 -0.595 44.1 174.8 -70.8 131.5 45.7 13.4 24.2 21 24 A M E - C 0 30A 0 9,-2.6 9,-2.4 -2,-0.3 2,-0.4 -0.916 21.7-140.4-131.6 157.2 47.8 13.7 21.0 22 25 A T E -DC 89 29A 20 67,-3.1 67,-1.8 -2,-0.3 2,-0.4 -0.951 13.9-168.4-115.2 150.4 50.3 16.2 19.5 23 26 A V E > -DC 88 28A 0 5,-2.1 5,-2.0 -2,-0.4 65,-0.2 -0.991 43.3 -7.0-130.3 144.5 50.7 17.2 15.9 24 27 A G T 5S- 0 0 5 63,-2.4 4,-0.1 -2,-0.4 36,-0.1 0.041 88.2 -41.0 80.1 179.3 53.4 19.1 14.0 25 28 A S T 5S+ 0 0 36 2,-0.1 36,-3.1 1,-0.1 37,-0.3 -0.969 131.6 34.1-132.4 117.1 56.5 21.1 15.0 26 29 A P T 5S- 0 0 93 0, 0.0 -3,-0.1 0, 0.0 36,-0.1 0.570 120.4-103.6 -54.1 153.9 56.2 22.8 17.4 27 30 A P T 5 - 0 0 94 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.316 33.0-154.6 -53.7 131.4 53.9 20.2 19.0 28 31 A Q E < -C 23 0A 31 -5,-2.0 -5,-2.1 -4,-0.1 2,-0.5 -0.973 12.4-136.0-112.1 129.5 50.1 21.0 18.8 29 32 A T E +C 22 0A 53 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.746 30.9 161.7 -97.2 121.6 47.9 19.4 21.5 30 33 A L E -C 21 0A 4 -9,-2.4 -9,-2.6 -2,-0.5 2,-0.6 -0.913 39.9-121.2-126.3 154.9 44.5 17.9 20.6 31 34 A N E -C 20 0A 15 -2,-0.3 88,-2.6 -11,-0.2 89,-1.2 -0.889 34.7-162.3 -88.5 120.0 42.0 15.5 22.2 32 35 A I E -Ce 19 120A 0 -13,-2.9 -13,-2.7 -2,-0.6 89,-0.3 -0.883 14.8-127.1-111.5 131.2 41.5 12.7 19.7 33 36 A L E -Ce 18 121A 16 87,-2.4 89,-3.9 -2,-0.5 2,-0.9 -0.529 22.8-127.8 -79.4 141.4 38.6 10.3 19.8 34 37 A V E + e 0 122A 2 -17,-2.9 2,-0.6 -2,-0.2 -17,-0.3 -0.755 32.0 179.3-104.1 105.8 39.5 6.7 19.9 35 38 A D E > + e 0 123A 7 87,-2.7 89,-4.2 -2,-0.9 3,-0.6 -0.902 28.4 170.2-119.8 115.4 37.7 4.7 17.2 36 39 A T T 3 S+ 0 0 0 -2,-0.6 155,-0.6 87,-0.2 183,-0.2 0.340 81.4 73.8 -90.9 1.7 38.0 1.0 16.4 37 40 A G T 3 S+ 0 0 13 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.178 102.7 25.0-102.6 18.1 35.1 1.5 14.2 38 41 A S < - 0 0 11 -3,-0.6 87,-2.6 84,-0.1 92,-0.1 -0.959 65.0-131.7-167.0 172.7 36.9 3.3 11.3 39 42 A S + 0 0 1 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.248 65.1 100.1-123.3 16.4 40.4 3.7 9.8 40 43 A N - 0 0 6 98,-0.1 83,-1.0 89,-0.1 2,-0.8 -0.887 55.9-145.4-115.5 133.2 41.1 7.4 9.4 41 44 A F E +F 122 0A 8 -2,-0.4 62,-2.8 81,-0.2 2,-0.4 -0.810 34.7 166.2 -91.0 111.9 43.0 9.9 11.4 42 45 A A E -Fg 121 103A 0 79,-2.1 79,-3.4 -2,-0.8 2,-0.3 -0.976 14.9-179.2-129.8 144.4 41.2 13.3 11.2 43 46 A V E -Fg 120 104A 0 60,-2.5 62,-3.6 -2,-0.4 77,-0.2 -0.965 38.1-100.2-136.4 149.5 41.6 16.5 13.2 44 47 A G E + g 0 105A 1 75,-2.1 11,-2.5 -2,-0.3 62,-0.1 -0.530 35.8 177.3 -69.9 134.9 39.7 19.8 12.9 45 48 A A + 0 0 9 60,-2.5 12,-0.2 -2,-0.2 -1,-0.1 0.203 59.5 47.1-125.3 14.7 41.8 22.3 11.0 46 49 A A S S- 0 0 28 59,-0.3 9,-0.1 7,-0.1 5,-0.1 -0.983 94.8 -74.2-157.9 151.8 39.4 25.3 10.9 47 50 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 0.036 48.8 169.2 -49.4 161.5 37.1 27.3 13.3 48 51 A H - 0 0 55 3,-0.4 3,-0.1 -4,-0.1 59,-0.0 -0.867 43.7-119.7-169.8 146.7 33.9 25.7 14.4 49 52 A P S S+ 0 0 114 0, 0.0 -1,-0.0 0, 0.0 3,-0.0 0.611 117.1 42.0 -68.2 -13.6 31.4 26.7 17.1 50 53 A F S S+ 0 0 70 64,-0.1 2,-0.5 65,-0.1 66,-0.4 0.635 96.3 92.2-105.6 -19.5 31.9 23.4 19.0 51 54 A L - 0 0 17 1,-0.1 -3,-0.4 -5,-0.1 3,-0.1 -0.648 51.9-170.9 -75.5 121.6 35.7 23.4 18.5 52 55 A H S S- 0 0 143 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.667 75.8 -7.6 -88.6 -16.9 37.6 25.0 21.4 53 56 A R S S- 0 0 92 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.921 71.1-170.0-162.5 173.4 41.0 24.8 19.5 54 57 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.977 30.3 -74.0-168.5 177.8 42.2 23.4 16.2 55 58 A Y - 0 0 1 -11,-2.5 2,-0.8 -2,-0.3 3,-0.1 -0.658 29.5-166.2 -96.5 126.1 45.1 22.5 14.0 56 59 A Q > - 0 0 61 -2,-0.4 3,-1.3 1,-0.2 4,-0.1 -0.795 2.2-171.1-119.6 89.5 46.9 25.2 12.0 57 60 A R G > S+ 0 0 43 -2,-0.8 3,-1.9 1,-0.3 6,-0.3 0.765 80.8 69.6 -47.9 -35.7 49.1 23.6 9.4 58 61 A Q G 3 S+ 0 0 138 1,-0.3 -1,-0.3 -3,-0.1 5,-0.1 0.914 97.6 51.0 -51.9 -47.4 50.7 26.9 8.6 59 62 A L G < S+ 0 0 99 -3,-1.3 2,-0.6 3,-0.0 -1,-0.3 0.213 90.1 93.9 -78.6 10.2 52.6 26.9 12.0 60 63 A S X - 0 0 8 -3,-1.9 3,-1.5 1,-0.1 -36,-0.1 -0.910 57.0-163.4-108.4 111.6 54.0 23.4 11.6 61 64 A S T 3 S+ 0 0 102 -36,-3.1 -1,-0.1 -2,-0.6 -2,-0.0 0.712 92.3 50.9 -59.4 -18.9 57.5 23.2 10.1 62 65 A T T 3 S+ 0 0 34 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.223 76.4 120.4-113.1 13.2 56.8 19.5 9.4 63 66 A Y < - 0 0 53 -3,-1.5 2,-0.3 -6,-0.3 23,-0.2 -0.478 40.3-171.1 -62.9 143.5 53.5 19.6 7.6 64 67 A R E -H 85 0A 157 21,-1.6 21,-2.3 -2,-0.1 2,-0.3 -0.986 16.7-130.6-140.7 134.5 53.6 18.2 4.0 65 68 A D E -H 84 0A 65 -2,-0.3 19,-0.2 19,-0.2 18,-0.0 -0.694 19.9-175.7 -97.5 139.3 50.7 18.5 1.5 66 69 A L E - 0 0 78 17,-1.8 18,-0.2 -2,-0.3 -1,-0.1 0.427 35.3-136.4-105.0 -4.4 49.3 15.5 -0.4 67 70 A R E + 0 0 209 16,-0.3 2,-0.3 1,-0.2 17,-0.1 0.935 61.2 119.1 43.7 67.8 46.9 17.7 -2.4 68 71 A K E - 0 0 110 15,-0.3 15,-2.7 2,-0.0 -2,-0.2 -0.904 54.1-140.8-152.3 130.9 43.9 15.5 -2.1 69 72 A G E -H 82 0A 56 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.463 20.6-161.5 -77.8 166.8 40.6 16.1 -0.5 70 73 A V E -H 81 0A 12 11,-2.3 11,-2.4 -2,-0.1 2,-0.3 -0.991 10.7-161.6-150.5 154.1 38.7 13.5 1.5 71 74 A Y E -H 80 0A 116 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.987 6.6-176.7-135.3 137.5 35.2 12.7 2.7 72 75 A V E -H 79 0A 7 7,-2.3 7,-1.7 -2,-0.3 2,-0.4 -0.947 6.9-163.1-141.2 119.8 34.1 10.3 5.5 73 76 A P E -H 78 0A 51 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.794 9.5-171.2 -96.1 142.3 30.5 9.6 6.5 74 77 A Y - 0 0 57 3,-2.8 -36,-0.0 -2,-0.4 37,-0.0 -0.268 51.9 -71.5-111.6-155.1 29.8 7.9 9.9 75 78 A T S S- 0 0 113 -2,-0.1 3,-0.1 1,-0.0 148,-0.0 0.924 122.1 -15.0 -69.0 -34.5 26.5 6.6 11.2 76 79 A Q S S+ 0 0 136 1,-0.1 35,-0.1 34,-0.1 2,-0.1 0.651 126.7 56.4-129.3 -58.5 25.2 10.2 11.6 77 80 A G - 0 0 9 33,-0.2 -3,-2.8 34,-0.1 2,-0.3 -0.324 59.2-176.9 -75.8 167.0 27.9 12.9 11.4 78 81 A K E -HI 73 109A 76 31,-2.2 31,-2.6 -5,-0.2 2,-0.3 -0.955 6.2-164.7-156.6 163.5 30.3 13.4 8.5 79 82 A W E -HI 72 108A 3 -7,-1.7 -7,-2.3 -2,-0.3 2,-0.3 -0.995 5.8-158.4-153.2 152.7 33.3 15.6 7.6 80 83 A E E +HI 71 107A 97 27,-2.7 26,-1.9 -2,-0.3 27,-1.5 -0.949 29.0 127.6-128.9 156.3 35.4 16.6 4.6 81 84 A G E -HI 70 105A 4 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.3 -0.930 48.5 -60.0-177.6-161.1 38.9 18.0 4.5 82 85 A E E -HI 69 104A 79 22,-2.5 22,-3.5 -2,-0.3 2,-0.7 -0.856 36.9-128.8-118.6 139.6 42.4 17.9 3.1 83 86 A L E + I 0 103A 1 -15,-2.7 -17,-1.8 -2,-0.3 -16,-0.3 -0.768 39.9 145.7 -95.1 117.6 45.1 15.2 3.3 84 87 A G E -HI 65 102A 2 18,-2.4 18,-2.5 -2,-0.7 2,-0.3 -0.771 37.2-125.2-123.7 178.7 48.5 16.1 4.5 85 88 A T E +HI 64 101A 18 -21,-2.3 -21,-1.6 -2,-0.2 2,-0.3 -0.759 34.7 150.7-111.4 171.8 51.2 14.2 6.5 86 89 A D E - I 0 100A 0 14,-0.7 14,-2.5 -2,-0.3 2,-0.2 -0.952 47.1 -73.3 179.2 172.6 53.0 15.4 9.7 87 90 A L E - I 0 99A 48 -2,-0.3 -63,-2.4 12,-0.2 2,-0.3 -0.592 47.7-171.9 -85.9 147.7 54.7 14.2 12.9 88 91 A V E -DI 23 98A 2 10,-1.6 10,-1.9 -2,-0.2 2,-0.3 -0.971 7.7-179.3-144.4 146.7 52.4 12.9 15.7 89 92 A S E -D 22 0A 25 -67,-1.8 -67,-3.1 -2,-0.3 8,-0.1 -0.987 24.1-142.2-150.8 157.3 52.8 11.9 19.3 90 93 A I > - 0 0 12 4,-0.5 3,-1.2 6,-0.5 -69,-0.2 -0.943 12.0-162.9-120.8 101.0 50.9 10.5 22.3 91 94 A P T 3 S+ 0 0 59 0, 0.0 2,-1.1 0, 0.0 -1,-0.2 0.948 92.7 42.5 -49.9 -53.8 52.1 12.2 25.5 92 95 A H T 3 S+ 0 0 97 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.381 115.5 55.9 -91.9 56.2 50.6 9.4 27.7 93 96 A G S < S- 0 0 1 -3,-1.2 74,-0.1 -2,-1.1 -87,-0.0 -0.823 101.1 -21.7-160.5-161.5 51.6 6.5 25.5 94 97 A P - 0 0 20 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.169 66.9-109.3 -64.5 155.5 54.7 5.0 23.9 95 98 A N S S+ 0 0 150 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.486 76.2 105.2 -85.0 69.7 57.7 7.3 23.6 96 99 A V - 0 0 49 -2,-1.9 2,-0.5 -6,-0.2 -6,-0.5 -0.980 55.2-141.2-145.6 162.2 57.9 7.8 19.8 97 100 A T - 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