==== 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 24-MAY-10 2XFJ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR B.CLARKE,L.CUTLER,E.DEMONT,C.DINGWALL,R.DUNSDON,J.HAWKINS,C. . 373 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16211.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 251 67.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 114 30.6 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 . 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 . 42 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.3 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 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 4 3 3 3 4 1 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 62 A E 0 0 161 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -1.4 3.9 -6.5 26.1 2 63 A M > + 0 0 43 160,-0.0 3,-1.3 2,-0.0 161,-0.6 0.592 360.0 105.2 -95.4 -16.8 6.7 -4.4 27.8 3 64 A V T 3 S+ 0 0 70 1,-0.3 159,-0.1 159,-0.1 161,-0.0 -0.453 89.9 11.9 -64.2 136.4 6.8 -6.6 30.9 4 65 A D T 3 S+ 0 0 84 -2,-0.1 -1,-0.3 149,-0.1 158,-0.2 0.743 84.3 134.2 66.9 28.1 9.8 -8.9 31.1 5 66 A N < + 0 0 16 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.437 52.5 78.2 -86.3 -0.0 11.5 -7.1 28.1 6 67 A L E +AB 16 161A 0 155,-2.5 155,-1.4 10,-0.1 2,-0.3 -0.880 53.9 173.2-109.0 144.9 14.9 -7.0 30.0 7 68 A R E +AB 15 160A 103 8,-2.0 8,-3.1 -2,-0.4 2,-0.3 -0.873 9.1 145.0-133.2 168.6 17.4 -9.8 30.4 8 69 A G E -AB 14 159A 5 151,-1.7 151,-2.8 -2,-0.3 2,-0.4 -0.985 43.2-104.7-176.6 178.1 20.9 -10.1 31.8 9 70 A K E > - B 0 158A 71 4,-0.8 3,-2.2 -2,-0.3 4,-0.3 -0.978 56.1 -91.4-113.9 139.0 23.6 -12.0 33.6 10 71 A S T 3 S+ 0 0 26 147,-2.3 289,-0.1 -2,-0.4 211,-0.0 -0.196 111.9 10.9 -45.3 132.3 24.4 -10.8 37.2 11 72 A G T 3 S+ 0 0 24 1,-0.1 -1,-0.3 210,-0.1 210,-0.1 0.435 114.2 83.4 76.4 1.9 27.2 -8.2 37.3 12 73 A Q S < S- 0 0 48 -3,-2.2 -2,-0.2 1,-0.3 98,-0.1 0.319 96.1-102.8-122.6 7.3 27.0 -7.7 33.5 13 74 A G - 0 0 14 -4,-0.3 -4,-0.8 17,-0.1 2,-0.4 -0.023 30.1 -87.7 94.5 160.8 24.1 -5.3 33.0 14 75 A Y E -A 8 0A 9 17,-0.4 17,-2.7 204,-0.3 2,-0.3 -0.907 44.3-163.9-106.2 139.9 20.5 -5.5 31.9 15 76 A Y E -AC 7 30A 25 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.909 13.4-154.5-132.6 154.8 19.7 -5.3 28.2 16 77 A V E -AC 6 29A 0 13,-2.7 13,-3.0 -2,-0.3 2,-0.4 -0.879 30.4-108.8-120.2 148.4 16.7 -4.8 25.9 17 78 A E E + C 0 28A 65 -12,-0.5 72,-0.5 -2,-0.3 2,-0.3 -0.667 44.5 168.4 -79.8 135.6 16.2 -5.9 22.3 18 79 A M E - C 0 27A 0 9,-2.9 9,-2.7 -2,-0.4 2,-0.4 -0.897 25.9-138.2-136.0 162.9 16.4 -3.2 19.7 19 80 A T E -DC 86 26A 14 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.980 15.9-169.8-120.3 144.0 16.7 -3.0 15.9 20 81 A V E > +DC 85 25A 2 5,-2.3 5,-2.8 -2,-0.4 65,-0.2 -0.984 45.3 8.9-127.9 144.3 18.9 -0.6 14.0 21 82 A G T 5S- 0 0 5 63,-2.3 36,-0.1 -2,-0.4 62,-0.1 -0.032 87.4 -51.5 87.5 176.0 18.9 0.1 10.2 22 83 A S T 5S+ 0 0 26 2,-0.1 36,-2.3 1,-0.1 37,-0.4 -0.982 130.5 31.8-136.0 113.1 16.8 -0.7 7.2 23 84 A P T 5S- 0 0 96 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.640 121.8-103.0 -62.5 158.1 16.3 -3.6 6.8 24 85 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.366 30.0-157.0 -69.2 128.9 16.3 -4.0 10.7 25 86 A Q E < -C 20 0A 29 -5,-2.8 -5,-2.3 -2,-0.2 2,-0.3 -0.925 17.9-135.0 -99.1 121.5 19.3 -5.5 12.3 26 87 A T E +C 19 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.599 32.0 166.5 -81.8 130.6 18.5 -7.0 15.8 27 88 A L E -C 18 0A 3 -9,-2.7 -9,-2.9 -2,-0.3 2,-0.5 -0.991 36.1-124.6-140.4 148.8 20.9 -6.2 18.6 28 89 A N E -C 17 0A 26 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.853 32.6-163.0 -93.8 128.8 20.7 -6.6 22.4 29 90 A I E -Ce 16 117A 0 -13,-3.0 -13,-2.7 -2,-0.5 89,-0.3 -0.958 16.5-125.9-125.8 122.0 21.4 -3.2 24.1 30 91 A L E -Ce 15 118A 12 87,-3.0 89,-3.2 -2,-0.5 2,-0.7 -0.461 24.8-126.9 -67.7 135.9 22.4 -2.5 27.7 31 92 A V E - e 0 119A 1 -17,-2.7 2,-0.5 87,-0.2 -17,-0.4 -0.755 33.4-180.0 -90.1 112.4 20.1 -0.1 29.5 32 93 A D E > + e 0 120A 8 87,-2.5 89,-2.8 -2,-0.7 3,-1.0 -0.871 25.8 174.2-126.6 100.2 22.3 2.7 31.0 33 94 A T T 3 S+ 0 0 0 -2,-0.5 155,-0.5 1,-0.2 183,-0.2 0.502 80.8 70.5 -76.8 -2.5 20.9 5.6 33.1 34 95 A G T 3 S+ 0 0 12 153,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.271 102.2 34.8 -97.8 8.1 24.5 6.6 33.8 35 96 A S < - 0 0 10 -3,-1.0 87,-2.9 84,-0.1 92,-0.1 -0.923 61.5-143.8-149.9 176.1 25.4 7.8 30.3 36 97 A S + 0 0 3 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.264 63.4 100.3-133.6 11.4 23.8 9.5 27.3 37 98 A N - 0 0 5 89,-0.1 83,-1.1 98,-0.1 2,-0.6 -0.864 56.5-147.8-103.9 135.7 25.3 8.0 24.2 38 99 A F E +F 119 0A 7 -2,-0.4 62,-2.2 81,-0.2 2,-0.3 -0.899 34.8 163.9 -95.9 119.5 23.6 5.3 22.1 39 100 A A E -Fg 118 100A 0 79,-2.4 79,-3.1 -2,-0.6 2,-0.3 -0.998 19.6-168.5-144.1 144.7 26.4 3.1 20.7 40 101 A V E -Fg 117 101A 0 60,-2.4 62,-3.0 -2,-0.3 77,-0.3 -0.966 36.8 -97.9-134.7 143.7 26.6 -0.4 19.1 41 102 A G E + g 0 102A 0 75,-3.2 11,-3.0 -2,-0.3 62,-0.1 -0.435 42.5 173.6 -52.1 131.3 29.5 -2.8 18.2 42 103 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.150 57.2 44.3-136.3 17.9 30.1 -2.1 14.6 43 104 A A S S- 0 0 29 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.956 99.4 -75.6-153.3 154.2 33.2 -4.2 13.9 44 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.222 51.0 172.4 -53.1 141.4 34.2 -7.8 14.8 45 106 A H > - 0 0 55 3,-0.3 3,-1.7 -4,-0.1 59,-0.0 -0.976 43.0-114.6-149.0 147.0 35.3 -8.3 18.4 46 107 A P T 3 S+ 0 0 115 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.780 116.3 42.0 -55.9 -29.6 36.1 -11.5 20.3 47 108 A F T 3 S+ 0 0 73 64,-0.1 2,-0.6 65,-0.0 65,-0.2 0.355 93.5 98.7-101.9 5.3 33.1 -11.1 22.7 48 109 A L < - 0 0 20 -3,-1.7 -3,-0.3 1,-0.1 3,-0.1 -0.854 48.0-171.2 -96.7 122.8 30.6 -9.9 20.1 49 110 A H S S- 0 0 131 -2,-0.6 2,-0.3 1,-0.2 -1,-0.1 0.732 79.1 -6.6 -74.2 -27.1 28.1 -12.5 18.8 50 111 A R - 0 0 87 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.964 67.5-160.7-162.4 165.6 27.0 -9.9 16.2 51 112 A Y - 0 0 77 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.974 33.9 -80.7-156.5 163.5 27.4 -6.3 15.2 52 113 A Y - 0 0 1 -11,-3.0 2,-0.8 -2,-0.3 3,-0.1 -0.560 33.5-158.0 -74.1 123.3 25.9 -3.4 13.3 53 114 A Q > - 0 0 67 -2,-0.4 3,-1.4 1,-0.2 4,-0.3 -0.859 8.6-175.3-104.6 96.1 26.7 -3.5 9.6 54 115 A R G > S+ 0 0 59 -2,-0.8 3,-1.7 1,-0.3 6,-0.3 0.831 79.6 64.6 -61.6 -33.8 26.3 0.0 8.3 55 116 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.706 99.8 53.4 -64.5 -23.3 26.8 -1.0 4.7 56 117 A L G < S+ 0 0 97 -3,-1.4 2,-0.6 1,-0.0 -1,-0.3 0.449 92.4 86.9 -87.2 -5.4 23.6 -3.1 4.8 57 118 A S X - 0 0 10 -3,-1.7 3,-0.7 -4,-0.3 -36,-0.1 -0.878 54.1-170.3-103.8 116.9 21.5 -0.2 6.0 58 119 A S T 3 S+ 0 0 106 -36,-2.3 -1,-0.1 -2,-0.6 -3,-0.0 0.658 89.6 54.3 -75.1 -16.2 20.0 2.1 3.3 59 120 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.506 80.0 117.3 -97.6 -4.7 18.9 4.5 5.9 60 121 A Y < - 0 0 50 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.377 44.0-168.0 -63.0 135.6 22.3 5.0 7.6 61 122 A R E -H 82 0A 151 21,-2.6 21,-2.5 -2,-0.1 2,-0.3 -0.984 14.0-140.0-128.5 121.2 23.8 8.5 7.4 62 123 A D E -H 81 0A 66 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.617 5.9-161.8 -78.5 132.5 27.5 9.1 8.3 63 124 A L E - 0 0 60 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.409 32.5-129.6 -93.2 -2.1 28.1 12.3 10.3 64 125 A R E S+ 0 0 216 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.915 71.1 110.1 55.3 48.8 31.8 12.4 9.5 65 126 A K E - 0 0 117 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.962 58.1-140.8-156.5 129.5 32.8 12.8 13.1 66 127 A G E -H 79 0A 41 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.489 15.7-160.0 -86.7 163.0 34.5 10.4 15.5 67 128 A V E -H 78 0A 11 11,-2.4 11,-2.4 -2,-0.2 2,-0.4 -0.992 8.5-159.3-147.1 146.2 33.6 10.1 19.2 68 129 A Y E -H 77 0A 108 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.999 9.7-172.9-125.9 129.7 35.4 8.7 22.3 69 130 A V E -H 76 0A 8 7,-2.5 7,-2.0 -2,-0.4 2,-0.4 -0.971 1.9-170.4-128.8 116.7 33.6 7.6 25.5 70 131 A P E -H 75 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.904 7.5-177.7-102.3 134.7 35.3 6.6 28.7 71 132 A Y - 0 0 57 3,-2.9 3,-0.2 -2,-0.4 -36,-0.0 -0.537 46.9 -95.9-110.8-178.0 33.3 5.0 31.6 72 133 A T S S+ 0 0 100 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.937 123.6 32.8 -61.4 -46.2 34.4 3.9 35.0 73 134 A Q S S- 0 0 134 35,-0.0 -1,-0.3 -3,-0.0 34,-0.0 -0.965 126.1 -14.9-113.2 112.1 34.8 0.5 33.5 74 135 A G - 0 0 16 -2,-0.6 -3,-2.9 -3,-0.2 2,-0.3 0.094 56.2-137.3 90.5 165.2 35.8 0.4 29.9 75 136 A K E -HI 70 106A 86 31,-1.5 31,-2.8 -5,-0.2 2,-0.3 -0.982 13.4-173.4-158.2 156.8 36.1 2.8 27.0 76 137 A W E -HI 69 105A 3 -7,-2.0 -7,-2.5 -2,-0.3 2,-0.3 -0.977 11.2-151.1-149.3 162.7 35.4 2.8 23.3 77 138 A E E +HI 68 104A 88 27,-2.6 26,-2.2 -2,-0.3 27,-1.9 -0.980 28.2 144.8-134.2 150.3 35.8 4.9 20.1 78 139 A G E -HI 67 102A 8 -11,-2.4 -11,-2.4 -2,-0.3 2,-0.4 -0.926 44.6 -80.4-164.1-173.5 33.6 5.0 17.1 79 140 A E E -HI 66 101A 46 22,-1.8 22,-2.8 -2,-0.3 -13,-0.2 -0.910 39.3-128.1-110.1 131.4 32.1 6.9 14.2 80 141 A L E + I 0 100A 6 -15,-3.3 -17,-2.4 -2,-0.4 -16,-0.5 -0.533 43.4 136.6 -79.1 145.1 29.0 9.1 14.6 81 142 A G E -HI 62 99A 0 18,-1.6 18,-2.7 -19,-0.3 2,-0.3 -0.917 41.5-113.9-163.1-177.7 26.0 8.6 12.3 82 143 A T E +HI 61 98A 20 -21,-2.5 -21,-2.6 -2,-0.3 2,-0.3 -0.962 33.5 154.2-132.5 153.8 22.2 8.4 12.3 83 144 A D E - I 0 97A 0 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.971 46.2 -76.7-162.3 172.6 19.8 5.6 11.5 84 145 A L E - I 0 96A 47 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.587 46.0-169.1 -81.3 139.9 16.3 4.3 12.1 85 146 A V E +DI 20 95A 2 10,-2.8 10,-2.2 -2,-0.3 2,-0.3 -0.991 9.4 178.5-134.2 138.8 15.8 2.5 15.4 86 147 A S E -D 19 0A 27 -67,-2.0 -67,-2.3 -2,-0.4 8,-0.1 -0.878 22.6-143.7-130.5 165.7 12.9 0.4 16.9 87 148 A I > - 0 0 9 4,-0.5 3,-2.0 6,-0.5 -69,-0.2 -0.901 11.7-160.7-130.9 98.5 12.3 -1.5 20.1 88 149 A P T 3 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.801 92.6 37.0 -51.9 -39.8 10.4 -4.7 19.4 89 150 A H T 3 S+ 0 0 97 -72,-0.5 -84,-0.1 -84,-0.1 3,-0.1 -0.199 117.0 61.1-107.5 38.9 9.1 -5.2 22.9 90 151 A G S < S- 0 0 2 -3,-2.0 74,-0.1 1,-0.2 -3,-0.0 -0.553 108.5 -26.8-134.4-159.3 8.6 -1.5 23.5 91 152 A P - 0 0 23 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.350 67.3-117.8 -56.1 138.8 6.4 1.2 22.0 92 153 A Q S S+ 0 0 130 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.483 73.4 116.9 -85.7 73.1 5.7 0.3 18.3 93 154 A V - 0 0 46 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.833 55.9-139.0-135.0 165.5 7.5 3.3 16.8 94 155 A T - 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