==== 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 2XFK . 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. . 371 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16309.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 250 67.4 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 . 114 30.7 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 . 2 0.5 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-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 11.1 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 . 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 . 2 5 2 3 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 0 159 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -29.2 4.0 -6.8 25.6 2 63 A M > + 0 0 25 158,-0.0 3,-1.2 2,-0.0 159,-0.5 0.702 360.0 99.1 -87.9 -25.1 6.6 -4.5 27.3 3 64 A V T 3 S+ 0 0 66 1,-0.2 157,-0.1 157,-0.1 159,-0.0 -0.389 91.5 14.0 -62.0 142.0 6.6 -6.5 30.5 4 65 A D T 3 S+ 0 0 119 149,-0.1 -1,-0.2 1,-0.1 156,-0.2 0.753 82.8 134.4 61.1 31.7 9.6 -8.9 30.8 5 66 A N < + 0 0 16 -3,-1.2 12,-0.6 84,-0.1 2,-0.3 0.419 51.8 79.1 -89.7 3.2 11.4 -7.2 27.9 6 67 A L E -AB 16 159A 1 153,-2.6 153,-1.2 10,-0.1 2,-0.3 -0.860 53.8-178.4-107.9 148.2 14.8 -7.1 29.7 7 68 A R E +AB 15 158A 146 8,-2.0 8,-3.0 -2,-0.3 151,-0.3 -0.883 36.3 65.2-132.4 162.1 17.3 -9.9 30.3 8 69 A G E -A 14 0A 13 149,-1.7 2,-0.3 -2,-0.3 6,-0.2 -0.622 62.9 -94.6 121.5-175.9 20.7 -9.9 32.2 9 70 A K E >> -A 13 0A 97 4,-1.2 4,-2.0 -2,-0.2 3,-0.6 -0.904 34.1-102.9-139.6 167.8 22.1 -9.5 35.7 10 71 A S T 34 S+ 0 0 11 -2,-0.3 312,-0.2 1,-0.2 4,-0.1 0.901 116.4 56.3 -60.7 -45.0 23.6 -6.7 37.8 11 72 A G T 34 S+ 0 0 19 1,-0.2 -1,-0.2 2,-0.1 208,-0.2 0.765 123.5 21.9 -58.2 -34.3 27.2 -7.8 37.3 12 73 A Q T <4 S- 0 0 79 -3,-0.6 -1,-0.2 1,-0.2 -2,-0.2 0.440 114.6-102.9-119.0 0.9 27.0 -7.6 33.5 13 74 A G E < -A 9 0A 7 -4,-2.0 -4,-1.2 -3,-0.1 2,-0.4 -0.049 27.1 -91.4 100.5 155.5 24.1 -5.2 32.8 14 75 A Y E -A 8 0A 2 17,-0.4 17,-2.5 202,-0.3 2,-0.3 -0.874 44.1-164.1-101.6 144.1 20.4 -5.5 31.8 15 76 A Y E -AC 7 30A 8 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.936 14.3-153.8-136.5 152.9 19.6 -5.4 28.1 16 77 A V E -AC 6 29A 0 13,-2.6 13,-3.0 -2,-0.3 2,-0.3 -0.895 31.1-107.8-119.3 146.8 16.7 -4.8 25.7 17 78 A E E + C 0 28A 64 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.619 45.8 168.8 -76.1 135.8 16.3 -6.1 22.2 18 79 A M E - C 0 27A 0 9,-2.9 9,-2.7 -2,-0.3 2,-0.4 -0.914 25.6-138.6-136.0 163.1 16.6 -3.3 19.5 19 80 A T E -DC 86 26A 15 67,-2.3 67,-2.1 -2,-0.3 2,-0.4 -0.983 14.9-169.8-122.9 146.3 16.9 -3.0 15.8 20 81 A V E > +DC 85 25A 1 5,-2.2 5,-2.8 -2,-0.4 65,-0.2 -0.974 46.3 8.3-129.8 143.4 19.1 -0.7 13.8 21 82 A G T 5S- 0 0 7 63,-1.9 36,-0.1 -2,-0.4 4,-0.1 -0.007 87.4 -52.9 86.0 174.6 19.1 0.1 10.1 22 83 A S T 5S+ 0 0 45 2,-0.1 36,-2.2 1,-0.1 37,-0.4 -0.973 129.4 33.4-134.8 117.1 17.0 -0.7 7.1 23 84 A P T 5S- 0 0 91 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.606 121.8-101.7 -66.8 161.2 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 -0.342 30.6-158.1 -67.8 130.9 16.5 -4.1 10.5 25 86 A Q E < -C 20 0A 30 -5,-2.8 -5,-2.2 -2,-0.1 2,-0.3 -0.931 18.3-135.3-103.5 118.6 19.5 -5.5 12.2 26 87 A T E +C 19 0A 53 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.580 32.4 164.8 -78.4 131.2 18.7 -7.1 15.6 27 88 A L E -C 18 0A 2 -9,-2.7 -9,-2.9 -2,-0.3 2,-0.5 -0.989 36.5-123.7-141.6 149.5 21.0 -6.3 18.5 28 89 A N E -C 17 0A 20 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.843 32.0-161.4 -92.7 130.3 20.8 -6.6 22.3 29 90 A I E -Ce 16 117A 0 -13,-3.0 -13,-2.6 -2,-0.5 89,-0.3 -0.954 16.0-127.7-125.7 122.0 21.4 -3.2 24.0 30 91 A L E -Ce 15 118A 12 87,-3.1 89,-3.3 -2,-0.5 2,-0.7 -0.438 25.1-129.5 -67.7 132.1 22.4 -2.5 27.6 31 92 A V E - e 0 119A 0 -17,-2.5 2,-0.5 87,-0.2 -17,-0.4 -0.789 31.7-178.9 -91.3 115.5 20.0 -0.1 29.3 32 93 A D E > + e 0 120A 7 87,-2.6 89,-2.9 -2,-0.7 3,-1.0 -0.887 26.6 175.8-127.1 102.4 22.1 2.6 31.0 33 94 A T T 3 S+ 0 0 0 -2,-0.5 153,-0.5 1,-0.2 181,-0.2 0.486 81.6 71.1 -78.2 -2.8 20.7 5.5 32.9 34 95 A G T 3 S+ 0 0 13 151,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.216 102.2 33.4 -99.5 12.7 24.3 6.5 33.7 35 96 A S < - 0 0 10 -3,-1.0 87,-2.9 84,-0.1 92,-0.1 -0.936 61.7-142.5-155.4 175.7 25.2 7.8 30.3 36 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.272 63.5 100.0-134.0 10.3 23.7 9.5 27.2 37 98 A N - 0 0 4 89,-0.1 83,-1.2 98,-0.1 2,-0.6 -0.854 56.0-148.3-103.7 134.8 25.2 7.9 24.1 38 99 A F E +F 119 0A 8 -2,-0.4 62,-2.3 81,-0.2 2,-0.3 -0.904 35.2 162.9 -93.3 120.4 23.6 5.2 22.0 39 100 A A E -Fg 118 100A 0 79,-2.4 79,-2.8 -2,-0.6 2,-0.3 -0.990 19.9-168.5-144.0 149.4 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 -0.990 37.0 -97.5-140.7 141.3 26.7 -0.3 19.1 41 102 A G E + g 0 102A 0 75,-3.1 11,-3.0 -2,-0.3 62,-0.1 -0.417 42.0 174.6 -49.5 129.0 29.6 -2.7 18.2 42 103 A A + 0 0 9 60,-2.3 12,-0.2 9,-0.2 -1,-0.1 0.101 58.3 43.0-133.8 19.7 30.2 -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 -0.960 99.5 -74.2-156.0 158.1 33.2 -4.2 13.9 44 105 A P + 0 0 100 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.221 49.7 172.8 -59.5 146.2 34.3 -7.7 14.9 45 106 A H > - 0 0 54 3,-0.3 3,-1.8 -4,-0.1 59,-0.0 -0.976 42.8-115.3-152.0 144.8 35.3 -8.3 18.5 46 107 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.791 116.5 42.9 -53.1 -32.0 36.2 -11.5 20.4 47 108 A F T 3 S+ 0 0 74 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.401 94.4 95.9 -98.6 2.8 33.2 -11.0 22.8 48 109 A L < - 0 0 20 -3,-1.8 -3,-0.3 1,-0.1 3,-0.1 -0.836 48.4-171.2 -97.9 124.3 30.6 -9.9 20.1 49 110 A H S S- 0 0 132 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.776 79.6 -4.4 -72.3 -32.4 28.3 -12.5 18.6 50 111 A R - 0 0 89 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.953 67.9-162.2-156.0 166.7 27.1 -10.0 16.1 51 112 A Y - 0 0 77 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.976 34.7 -79.7-156.5 165.1 27.5 -6.3 15.2 52 113 A Y - 0 0 3 -11,-3.0 2,-0.7 -2,-0.3 -31,-0.1 -0.572 35.0-159.1 -73.5 122.6 26.1 -3.4 13.3 53 114 A Q > - 0 0 66 -2,-0.4 3,-1.4 1,-0.2 4,-0.3 -0.872 7.4-174.1-105.6 97.3 26.9 -3.5 9.6 54 115 A R G > S+ 0 0 58 -2,-0.7 3,-1.7 1,-0.3 6,-0.3 0.837 79.2 64.2 -62.5 -36.3 26.5 -0.0 8.2 55 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.702 99.7 54.6 -60.8 -22.5 27.1 -1.0 4.6 56 117 A L G < S+ 0 0 96 -3,-1.4 2,-0.6 1,-0.1 -1,-0.3 0.490 92.0 85.1 -89.4 -5.4 23.9 -3.1 4.7 57 118 A S X - 0 0 9 -3,-1.7 3,-0.7 -4,-0.3 -36,-0.1 -0.880 54.0-170.5-105.9 114.4 21.7 -0.2 5.9 58 119 A S T 3 S+ 0 0 105 -36,-2.2 -1,-0.1 -2,-0.6 -4,-0.0 0.697 89.3 55.5 -71.6 -19.7 20.3 2.1 3.1 59 120 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.2 -36,-0.1 23,-0.1 0.557 79.5 116.3 -93.8 -10.4 19.0 4.5 5.8 60 121 A Y < - 0 0 55 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.313 45.2-167.3 -56.4 135.0 22.4 5.0 7.5 61 122 A R E -H 82 0A 149 21,-2.5 21,-2.4 -2,-0.0 2,-0.3 -0.980 14.7-138.5-127.4 119.5 23.8 8.5 7.3 62 123 A D E -H 81 0A 66 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.597 6.7-161.7 -72.9 130.3 27.5 9.2 8.2 63 124 A L E - 0 0 60 17,-2.5 18,-0.2 -2,-0.3 -1,-0.1 0.428 32.2-129.4 -91.2 -2.3 27.9 12.3 10.3 64 125 A R E S+ 0 0 220 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.905 70.3 110.4 56.9 47.9 31.7 12.5 9.5 65 126 A K E - 0 0 114 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.974 58.2-138.9-155.3 130.9 32.7 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 -0.514 16.4-160.8 -87.3 162.7 34.5 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 -0.996 8.7-162.1-147.2 141.5 33.6 10.1 19.2 68 129 A Y E -H 77 0A 105 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 9.6-172.8-123.6 129.3 35.4 8.7 22.3 69 130 A V E -H 76 0A 7 7,-2.7 7,-2.0 -2,-0.4 2,-0.5 -0.961 2.9-169.5-128.1 117.9 33.5 7.7 25.4 70 131 A P E -H 75 0A 44 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.898 7.5-173.8-103.3 131.8 35.1 6.7 28.7 71 132 A Y - 0 0 46 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 -0.609 45.9 -97.7-107.2 174.6 33.1 5.1 31.5 72 133 A T S S+ 0 0 104 1,-0.3 2,-0.4 -2,-0.2 3,-0.1 0.853 123.5 32.0 -60.3 -32.5 34.1 4.2 35.0 73 134 A Q S S- 0 0 134 1,-0.1 -1,-0.3 35,-0.0 34,-0.0 -0.983 125.5 -12.8-124.2 118.4 34.6 0.7 33.6 74 135 A G - 0 0 17 -2,-0.4 -3,-2.8 -3,-0.2 2,-0.3 0.090 58.1-138.7 86.5 165.9 35.7 0.5 29.9 75 136 A K E -HI 70 106A 86 31,-1.5 31,-2.8 -5,-0.2 2,-0.3 -0.985 13.0-173.0-159.9 155.2 36.0 2.8 27.0 76 137 A W E -HI 69 105A 3 -7,-2.0 -7,-2.7 -2,-0.3 2,-0.3 -0.974 10.7-151.9-149.2 161.6 35.3 2.9 23.3 77 138 A E E +HI 68 104A 86 27,-2.7 26,-2.2 -2,-0.3 27,-1.9 -0.969 28.3 142.8-132.7 151.2 35.8 5.0 20.2 78 139 A G E -HI 67 102A 8 -11,-2.5 -11,-2.3 -2,-0.3 2,-0.4 -0.932 45.1 -79.3-166.4-170.8 33.7 5.1 17.1 79 140 A E E -HI 66 101A 48 22,-1.9 22,-2.8 -2,-0.3 2,-0.3 -0.919 39.2-128.1-114.7 132.2 32.1 7.0 14.2 80 141 A L E + I 0 100A 5 -15,-3.2 -17,-2.5 -2,-0.4 -16,-0.5 -0.574 42.6 137.0 -81.3 142.2 28.9 9.0 14.5 81 142 A G E -HI 62 99A 0 18,-1.8 18,-2.7 -19,-0.3 2,-0.3 -0.890 41.5-115.6-157.7-175.1 26.0 8.6 12.2 82 143 A T E +HI 61 98A 21 -21,-2.4 -21,-2.5 -2,-0.3 2,-0.3 -0.957 34.0 155.0-131.2 156.0 22.2 8.4 12.2 83 144 A D E - I 0 97A 0 14,-1.8 14,-2.5 -2,-0.3 2,-0.3 -0.966 47.0 -74.8-164.4 173.5 19.9 5.5 11.3 84 145 A L E - I 0 96A 49 -2,-0.3 -63,-1.9 12,-0.2 2,-0.4 -0.621 46.6-169.1 -83.4 138.3 16.4 4.1 12.0 85 146 A V E +DI 20 95A 2 10,-3.0 10,-2.3 -2,-0.3 2,-0.3 -0.984 8.6 178.4-133.8 138.4 15.9 2.4 15.3 86 147 A S E -DI 19 94A 25 -67,-2.1 -67,-2.3 -2,-0.4 8,-0.1 -0.877 23.2-144.7-131.9 164.9 13.1 0.3 16.7 87 148 A I > - 0 0 8 6,-0.5 3,-2.2 4,-0.5 -69,-0.2 -0.899 12.4-159.6-131.7 96.4 12.4 -1.6 19.9 88 149 A P T 3 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.844 93.4 35.3 -48.2 -41.9 10.5 -4.8 19.1 89 150 A H T 3 S+ 0 0 97 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.145 115.7 64.3-108.0 35.5 9.1 -5.3 22.6 90 151 A G S < S- 0 0 0 -3,-2.2 72,-0.1 1,-0.3 -87,-0.0 -0.455 108.3 -29.0-125.8-156.3 8.7 -1.5 23.4 91 152 A P - 0 0 24 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.355 67.8-114.9 -59.8 144.4 6.4 1.1 21.8 92 153 A Q S S+ 0 0 138 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.504 75.2 113.6 -89.4 72.1 5.7 0.3 18.1 93 154 A V - 0 0 47 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.885 55.7-142.2-136.5 159.5 7.5 3.2 16.6 94 155 A T E - 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