==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 24-MAY-10 2XFI . 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. . 372 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16328.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 246 66.1 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 . 112 30.1 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 . 3 0.8 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 . 36 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 25 6.7 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 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 . 1 4 4 2 3 4 1 0 0 0 0 1 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 0 169 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -7.7 3.9 -6.3 25.7 2 63 A M > + 0 0 45 159,-0.0 3,-1.2 162,-0.0 160,-0.6 0.626 360.0 105.8 -91.6 -19.5 6.8 -4.4 27.3 3 64 A V T 3 S+ 0 0 69 1,-0.2 158,-0.1 158,-0.1 160,-0.0 -0.404 88.3 14.4 -61.3 138.2 6.8 -6.4 30.6 4 65 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.2 1,-0.1 157,-0.2 0.758 83.7 133.5 66.5 30.5 9.7 -8.8 30.8 5 66 A N < + 0 0 17 -3,-1.2 12,-0.6 84,-0.1 2,-0.3 0.417 51.4 79.2 -91.1 1.7 11.6 -7.1 27.9 6 67 A L E +AB 16 160A 0 154,-2.5 154,-1.2 10,-0.1 2,-0.3 -0.861 51.9 174.1-109.4 146.6 15.0 -7.1 29.8 7 68 A R E +AB 15 159A 106 8,-2.1 8,-3.0 -2,-0.3 2,-0.3 -0.854 8.1 155.8-132.7 172.8 17.5 -9.8 30.3 8 69 A G E -AB 14 158A 3 150,-1.3 150,-3.0 -2,-0.3 2,-0.4 -0.957 38.9-114.5-179.9 165.6 21.0 -9.9 31.9 9 70 A K > - 0 0 87 4,-0.7 3,-2.2 -2,-0.3 4,-0.2 -0.946 56.3 -89.5-108.1 141.8 23.7 -11.9 33.5 10 71 A S T 3 S+ 0 0 47 -2,-0.4 288,-0.1 1,-0.3 210,-0.0 -0.229 111.9 9.0 -50.5 131.2 24.5 -10.9 37.2 11 72 A G T 3 S+ 0 0 28 209,-0.1 -1,-0.3 1,-0.1 209,-0.2 0.442 113.8 84.9 80.2 1.6 27.2 -8.1 37.3 12 73 A Q S < S- 0 0 49 -3,-2.2 -2,-0.1 1,-0.3 98,-0.1 0.169 94.8-105.8-123.8 17.0 27.0 -7.6 33.5 13 74 A G - 0 0 12 -4,-0.2 -4,-0.7 -5,-0.1 2,-0.4 0.007 31.2 -83.8 83.8 167.1 24.1 -5.2 33.1 14 75 A Y E -A 8 0A 9 17,-0.4 17,-2.9 203,-0.3 2,-0.3 -0.926 43.8-162.3-111.6 142.1 20.6 -5.5 31.8 15 76 A Y E -AC 7 30A 26 -8,-3.0 -8,-2.1 -2,-0.4 2,-0.3 -0.914 12.0-156.0-134.4 151.5 19.8 -5.4 28.1 16 77 A V E -AC 6 29A 0 13,-2.6 13,-3.0 -2,-0.3 2,-0.4 -0.877 31.1-107.1-118.0 148.8 16.8 -4.8 25.8 17 78 A E E + C 0 28A 63 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.653 45.3 168.0 -78.1 134.2 16.4 -5.9 22.2 18 79 A M E - C 0 27A 1 9,-2.8 9,-2.6 -2,-0.4 2,-0.4 -0.898 25.0-139.7-133.4 164.1 16.7 -3.2 19.6 19 80 A T E -DC 86 26A 12 67,-2.3 67,-2.1 -2,-0.3 2,-0.4 -0.985 13.7-167.7-123.6 147.6 17.0 -3.0 15.8 20 81 A V E > +DC 85 25A 2 5,-2.3 5,-2.5 -2,-0.4 65,-0.2 -0.983 46.0 4.9-129.2 140.3 19.2 -0.6 13.8 21 82 A G T 5S- 0 0 3 63,-2.3 36,-0.1 -2,-0.4 4,-0.1 -0.049 87.3 -48.0 89.0 177.6 19.1 0.2 10.1 22 83 A S T 5S+ 0 0 28 2,-0.1 36,-2.1 1,-0.1 37,-0.4 -0.975 130.2 31.0-136.7 114.5 17.1 -0.7 7.0 23 84 A P T 5S- 0 0 98 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.616 121.5-102.8 -65.6 160.1 16.5 -3.6 6.7 24 85 A P T 5 - 0 0 91 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.333 29.8-156.2 -70.4 134.6 16.6 -4.0 10.5 25 86 A Q E < -C 20 0A 27 -5,-2.5 -5,-2.3 -2,-0.1 2,-0.3 -0.933 17.4-135.4-105.8 120.4 19.6 -5.5 12.3 26 87 A T E +C 19 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.609 32.1 164.8 -81.1 130.4 18.8 -7.0 15.7 27 88 A L E -C 18 0A 3 -9,-2.6 -9,-2.8 -2,-0.3 2,-0.5 -0.988 36.3-124.5-140.2 148.3 21.1 -6.2 18.6 28 89 A N E -C 17 0A 25 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.844 32.3-161.5 -92.9 132.5 20.9 -6.5 22.3 29 90 A I E -Ce 16 117A 0 -13,-3.0 -13,-2.6 -2,-0.5 89,-0.3 -0.964 16.5-125.1-127.7 123.6 21.6 -3.2 24.0 30 91 A L E -Ce 15 118A 11 87,-3.0 89,-3.3 -2,-0.5 2,-0.6 -0.467 25.1-129.1 -67.1 132.5 22.6 -2.5 27.7 31 92 A V E - e 0 119A 1 -17,-2.9 2,-0.5 -2,-0.2 -17,-0.4 -0.749 32.6-180.0 -87.4 116.1 20.2 -0.1 29.4 32 93 A D E > + e 0 120A 7 87,-2.5 89,-2.7 -2,-0.6 3,-1.0 -0.869 26.4 175.1-130.4 102.3 22.3 2.7 31.0 33 94 A T T 3 S+ 0 0 0 -2,-0.5 154,-0.5 1,-0.2 182,-0.2 0.514 81.2 70.9 -77.1 -3.5 20.9 5.6 33.0 34 95 A G T 3 S+ 0 0 12 152,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.260 102.1 33.6 -98.4 9.9 24.5 6.6 33.8 35 96 A S < - 0 0 11 -3,-1.0 87,-2.8 84,-0.2 92,-0.1 -0.933 62.0-142.9-152.2 176.6 25.5 7.8 30.3 36 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.267 63.7 99.5-134.3 11.8 23.9 9.5 27.3 37 98 A N - 0 0 5 89,-0.1 83,-1.2 98,-0.1 2,-0.6 -0.855 56.8-147.6-105.5 135.2 25.4 7.9 24.2 38 99 A F E +F 119 0A 9 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.913 34.7 164.0 -96.5 121.0 23.8 5.2 22.1 39 100 A A E -Fg 118 100A 0 79,-2.4 79,-2.9 -2,-0.6 2,-0.3 -0.991 19.1-169.6-143.6 145.2 26.6 3.1 20.7 40 101 A V E -Fg 117 101A 0 60,-2.3 62,-2.8 -2,-0.3 77,-0.3 -0.989 37.4 -97.5-136.8 142.1 26.8 -0.4 19.1 41 102 A G E + g 0 102A 0 75,-3.2 11,-2.9 -2,-0.3 62,-0.1 -0.414 42.1 174.8 -49.8 131.3 29.7 -2.7 18.2 42 103 A A + 0 0 8 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.110 58.5 41.9-135.7 18.4 30.3 -2.0 14.5 43 104 A A S S- 0 0 30 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.955 100.2 -72.4-156.8 158.3 33.4 -4.1 13.8 44 105 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.197 49.0 172.9 -59.6 148.8 34.4 -7.6 14.9 45 106 A H > - 0 0 53 3,-0.3 3,-2.0 -4,-0.1 59,-0.0 -0.965 42.5-117.0-152.6 142.3 35.5 -8.2 18.5 46 107 A P T 3 S+ 0 0 120 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.779 116.3 44.2 -54.1 -28.8 36.3 -11.5 20.2 47 108 A F T 3 S+ 0 0 71 64,-0.1 2,-0.5 65,-0.0 66,-0.4 0.369 93.1 96.4 -99.6 4.2 33.4 -11.0 22.6 48 109 A L < - 0 0 20 -3,-2.0 -3,-0.3 1,-0.1 3,-0.1 -0.859 49.1-170.5 -98.3 123.4 30.8 -9.9 20.1 49 110 A H S S- 0 0 128 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.781 79.8 -5.9 -73.0 -30.9 28.4 -12.5 18.7 50 111 A R - 0 0 89 -7,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.954 68.1-161.3-157.5 166.5 27.2 -9.9 16.1 51 112 A Y - 0 0 78 -2,-0.3 2,-0.4 -3,-0.1 -9,-0.2 -0.975 34.5 -80.6-154.9 164.5 27.7 -6.3 15.2 52 113 A Y - 0 0 1 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.1 -0.568 34.7-158.5 -71.6 124.1 26.2 -3.4 13.3 53 114 A Q > - 0 0 68 -2,-0.4 3,-1.3 1,-0.2 4,-0.3 -0.877 7.7-174.1-107.8 96.9 27.0 -3.5 9.6 54 115 A R G > S+ 0 0 58 -2,-0.7 3,-1.8 1,-0.3 6,-0.3 0.852 79.8 64.3 -61.3 -37.2 26.6 0.0 8.2 55 116 A Q G 3 S+ 0 0 145 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.694 99.3 54.9 -62.1 -21.1 27.2 -1.0 4.6 56 117 A L G < S+ 0 0 97 -3,-1.3 2,-0.6 1,-0.1 -1,-0.3 0.485 92.9 83.5 -88.3 -4.8 24.0 -3.1 4.7 57 118 A S X - 0 0 9 -3,-1.8 3,-0.9 -4,-0.3 -36,-0.1 -0.886 54.6-169.8-108.3 115.5 21.8 -0.2 5.9 58 119 A S T 3 S+ 0 0 108 -36,-2.1 -1,-0.1 -2,-0.6 -3,-0.0 0.687 89.4 56.7 -74.4 -16.5 20.4 2.1 3.2 59 120 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.1 0.504 78.6 116.6 -96.1 -6.4 19.2 4.5 5.8 60 121 A Y < - 0 0 58 -3,-0.9 2,-0.5 -6,-0.3 23,-0.2 -0.382 44.8-167.8 -61.3 132.6 22.6 5.0 7.5 61 122 A R E -H 82 0A 149 21,-2.4 21,-2.3 -2,-0.1 2,-0.3 -0.988 14.9-138.9-123.8 120.0 24.0 8.5 7.3 62 123 A D E -H 81 0A 62 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.634 6.5-161.4 -73.6 131.6 27.6 9.2 8.2 63 124 A L E - 0 0 59 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.411 32.1-130.2 -92.3 -1.5 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 0.899 70.2 109.8 56.1 48.1 31.9 12.4 9.4 65 126 A K E - 0 0 120 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.963 58.6-138.5-155.3 130.6 32.9 12.8 13.1 66 127 A G E -H 79 0A 42 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.478 16.0-160.9 -87.2 164.2 34.6 10.5 15.6 67 128 A V E -H 78 0A 10 11,-2.3 11,-2.5 -2,-0.2 2,-0.4 -0.998 8.1-161.6-149.5 140.3 33.7 10.1 19.2 68 129 A Y E -H 77 0A 112 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.993 9.0-173.3-122.9 131.0 35.5 8.7 22.3 69 130 A V E -H 76 0A 8 7,-2.6 7,-2.1 -2,-0.4 2,-0.5 -0.967 2.7-169.9-130.6 116.3 33.7 7.7 25.4 70 131 A P E -H 75 0A 47 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.903 7.8-172.2-101.3 131.2 35.4 6.6 28.7 71 132 A Y - 0 0 49 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 -0.629 45.6 -97.7-106.2 174.6 33.4 5.1 31.5 72 133 A T S S+ 0 0 106 1,-0.3 2,-0.4 -2,-0.2 3,-0.1 0.874 123.5 31.1 -60.0 -33.3 34.4 4.2 35.0 73 134 A Q S S- 0 0 138 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.981 125.7 -11.3-125.1 120.2 34.9 0.8 33.5 74 135 A G - 0 0 16 -2,-0.4 -3,-2.8 -3,-0.2 2,-0.3 0.095 58.8-141.4 85.0 164.6 35.9 0.4 29.9 75 136 A K E -HI 70 106A 84 31,-1.6 31,-2.8 -5,-0.2 2,-0.3 -0.980 12.0-171.0-157.8 159.3 36.1 2.8 27.0 76 137 A W E -HI 69 105A 3 -7,-2.1 -7,-2.6 -2,-0.3 2,-0.3 -0.974 10.9-149.6-149.6 161.6 35.5 2.9 23.3 77 138 A E E +HI 68 104A 78 27,-2.7 26,-2.1 -2,-0.3 27,-1.8 -0.967 29.2 144.0-130.7 150.1 35.9 4.9 20.2 78 139 A G E -HI 67 102A 9 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.5 -0.939 44.3 -81.5-164.2-172.4 33.8 5.1 17.1 79 140 A E E -HI 66 101A 45 22,-1.8 22,-2.9 -2,-0.3 -13,-0.2 -0.931 38.5-130.0-112.1 129.5 32.2 7.0 14.2 80 141 A L E + I 0 100A 6 -15,-3.0 -17,-2.3 -2,-0.5 -16,-0.5 -0.534 42.3 137.2 -77.9 143.4 29.1 9.0 14.6 81 142 A G E -HI 62 99A 1 18,-1.6 18,-2.8 -19,-0.3 2,-0.3 -0.909 41.7-115.4-160.2-177.4 26.1 8.6 12.2 82 143 A T E +HI 61 98A 21 -21,-2.3 -21,-2.4 -2,-0.3 2,-0.3 -0.960 33.9 155.4-130.0 156.9 22.4 8.4 12.3 83 144 A D E - I 0 97A 0 14,-1.8 14,-2.7 -2,-0.3 2,-0.3 -0.963 47.2 -74.6-164.2 172.0 20.0 5.6 11.4 84 145 A L E - I 0 96A 48 -2,-0.3 -63,-2.3 12,-0.2 2,-0.4 -0.636 47.4-169.0 -80.8 135.4 16.5 4.2 12.0 85 146 A V E +DI 20 95A 2 10,-3.0 10,-2.4 -2,-0.3 2,-0.3 -0.987 8.5 179.2-132.9 135.8 16.1 2.5 15.4 86 147 A S E -DI 19 94A 24 -67,-2.1 -67,-2.3 -2,-0.4 8,-0.1 -0.890 23.5-145.8-130.2 161.4 13.2 0.4 16.8 87 148 A I > - 0 0 9 6,-0.6 3,-2.2 4,-0.6 -69,-0.2 -0.902 13.6-161.6-127.0 96.7 12.5 -1.5 20.1 88 149 A P T 3 S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.827 91.9 34.3 -52.7 -38.5 10.6 -4.7 19.1 89 150 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.088 117.2 62.1-108.7 31.7 9.3 -5.2 22.7 90 151 A G S < S- 0 0 2 -3,-2.2 73,-0.1 1,-0.3 -87,-0.0 -0.353 110.0 -24.1-122.6-150.8 8.9 -1.5 23.5 91 152 A P - 0 0 21 0, 0.0 2,-1.8 0, 0.0 -4,-0.6 -0.369 67.0-118.2 -61.4 144.7 6.8 1.2 21.9 92 153 A Q S S+ 0 0 125 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.523 75.7 110.4 -89.8 70.5 5.9 0.3 18.3 93 154 A V - 0 0 46 -2,-1.8 -6,-0.6 -6,-0.2 2,-0.4 -0.904 56.7-142.1-139.1 159.0 7.6 3.3 16.8 94 155 A T E - 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