==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 02-FEB-12 4DJY . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR C.STRICKLAND,J.CUMMING . 779 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33326.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 520 66.8 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 . 221 28.4 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 . 2 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 . 85 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 8.2 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 . 4 8 4 6 6 8 1 1 0 0 2 0 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 58 A G 0 0 58 0, 0.0 3,-0.3 0, 0.0 183,-0.1 0.000 360.0 360.0 360.0 118.8 36.5 -15.3 29.5 2 59 A S + 0 0 102 181,-0.3 3,-0.1 1,-0.2 182,-0.1 0.265 360.0 63.2 -98.1 10.5 33.6 -17.4 28.1 3 60 A F >> + 0 0 57 1,-0.1 3,-1.4 2,-0.1 4,-1.4 -0.373 52.1 149.9-131.8 58.0 32.7 -15.0 25.2 4 61 A V T 34 S+ 0 0 120 -3,-0.3 3,-0.2 1,-0.3 -1,-0.1 0.837 70.5 62.3 -57.3 -37.6 35.8 -14.8 23.0 5 62 A E T 34 S+ 0 0 99 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.744 112.5 36.6 -62.8 -24.7 33.7 -14.1 19.9 6 63 A M T X4 S+ 0 0 11 -3,-1.4 3,-1.3 171,-0.0 172,-0.7 0.638 88.9 108.4-103.1 -19.0 32.4 -10.8 21.4 7 64 A V T 3< S+ 0 0 35 -4,-1.4 170,-0.1 1,-0.2 172,-0.0 -0.390 91.2 9.8 -60.9 135.3 35.6 -9.7 23.2 8 65 A D T 3 S+ 0 0 87 149,-0.1 -1,-0.2 1,-0.1 169,-0.2 0.759 85.0 132.5 67.8 28.7 37.2 -6.7 21.5 9 66 A N < + 0 0 18 -3,-1.3 12,-0.6 84,-0.1 2,-0.3 0.414 49.9 85.6 -90.1 1.1 34.2 -6.1 19.1 10 67 A L E +AB 20 176A 1 166,-2.4 165,-2.3 10,-0.1 166,-0.9 -0.754 50.5 179.0-104.9 153.4 34.1 -2.3 19.8 11 68 A R E +A 19 0A 72 8,-1.7 8,-3.0 -2,-0.3 2,-0.3 -0.914 36.8 59.9-138.1 167.6 36.0 0.6 18.2 12 69 A G E -A 18 0A 8 158,-0.6 2,-0.3 161,-0.3 6,-0.2 -0.765 63.7-102.3 113.7-161.6 36.0 4.3 18.7 13 70 A K E >> -A 17 0A 67 4,-1.1 4,-2.3 -2,-0.3 3,-1.0 -0.968 34.3 -90.9-159.8 167.3 36.7 6.7 21.6 14 71 A S T 34 S+ 0 0 16 -2,-0.3 325,-0.2 1,-0.2 4,-0.1 0.829 117.4 56.5 -57.1 -39.0 34.9 8.9 24.1 15 72 A G T 34 S+ 0 0 31 1,-0.2 -1,-0.2 2,-0.1 221,-0.1 0.756 124.5 19.6 -65.1 -29.5 34.8 12.0 22.0 16 73 A Q T <4 S- 0 0 56 -3,-1.0 -2,-0.2 1,-0.2 -1,-0.2 0.463 115.5 -99.1-121.3 -4.6 33.0 10.4 19.0 17 74 A G E < -A 13 0A 11 -4,-2.3 -4,-1.1 17,-0.1 2,-0.4 0.003 27.8 -92.3 99.8 151.8 31.4 7.3 20.5 18 75 A Y E -A 12 0A 3 215,-0.4 17,-3.0 17,-0.3 2,-0.3 -0.853 46.1-168.3 -99.8 135.4 32.1 3.6 20.7 19 76 A Y E -AC 11 34A 4 -8,-3.0 -8,-1.7 -2,-0.4 2,-0.3 -0.912 17.0-152.6-131.6 158.3 30.5 1.4 18.0 20 77 A V E -AC 10 33A 2 13,-2.4 13,-2.8 -2,-0.3 2,-0.3 -0.912 29.5-111.2-123.4 147.2 29.8 -2.2 17.0 21 78 A E E + C 0 32A 57 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.625 42.6 170.1 -79.8 137.0 29.5 -3.7 13.6 22 79 A M E - C 0 31A 0 9,-2.8 9,-2.5 -2,-0.3 2,-0.4 -0.910 24.4-137.3-134.5 167.2 26.0 -4.9 12.7 23 80 A T E -DC 90 30A 17 67,-2.6 67,-1.8 -2,-0.3 2,-0.4 -0.973 15.2-168.4-126.8 145.7 24.2 -6.1 9.5 24 81 A V E > +DC 89 29A 1 5,-2.0 5,-2.3 -2,-0.4 65,-0.2 -0.990 45.9 2.1-130.7 141.0 20.8 -5.1 8.3 25 82 A G T 5S- 0 0 6 63,-2.1 4,-0.1 -2,-0.4 36,-0.1 -0.015 88.3 -44.6 83.4 177.6 18.6 -6.7 5.6 26 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.9 1,-0.1 37,-0.3 -0.983 130.9 30.8-133.2 115.8 18.9 -9.6 3.1 27 84 A P T 5S- 0 0 99 0, 0.0 -3,-0.1 0, 0.0 -1,-0.1 0.595 121.3-102.6 -64.4 157.3 21.5 -9.8 1.7 28 85 A P T 5 - 0 0 89 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.310 30.5-154.5 -60.3 132.0 23.2 -8.4 4.8 29 86 A Q E < -C 24 0A 33 -5,-2.3 -5,-2.0 -4,-0.1 2,-0.3 -0.955 17.3-135.7-105.9 116.8 24.3 -4.7 4.6 30 87 A T E +C 23 0A 52 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.577 31.6 165.9 -78.2 134.8 27.2 -4.0 7.0 31 88 A L E -C 22 0A 4 -9,-2.5 -9,-2.8 -2,-0.3 2,-0.4 -0.981 35.5-123.5-143.3 153.4 27.0 -0.8 9.1 32 89 A N E -C 21 0A 2 -2,-0.3 88,-3.4 -11,-0.2 89,-0.7 -0.849 32.9-160.2-100.4 130.9 28.9 0.6 12.2 33 90 A I E -Ce 20 121A 1 -13,-2.8 -13,-2.4 -2,-0.4 89,-0.3 -0.966 18.2-122.6-125.7 123.0 26.6 1.4 15.0 34 91 A L E -Ce 19 122A 13 87,-2.9 89,-3.1 -2,-0.4 2,-0.7 -0.320 26.7-131.3 -58.1 126.7 27.0 3.6 18.1 35 92 A V E + e 0 123A 1 -17,-3.0 2,-0.5 87,-0.2 -17,-0.3 -0.760 35.4 178.7 -84.6 112.0 26.4 1.6 21.3 36 93 A D E > + e 0 124A 17 87,-2.2 89,-2.7 -2,-0.7 3,-1.0 -0.858 29.2 173.7-128.2 101.2 24.0 3.8 23.3 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.441 80.4 70.4 -79.1 -0.3 22.6 3.0 26.7 38 95 A G T 3 S+ 0 0 14 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.216 101.4 36.8 -99.6 8.9 21.0 6.5 26.9 39 96 A S < - 0 0 23 -3,-1.0 87,-3.0 84,-0.2 92,-0.1 -0.931 62.6-143.5-151.3 171.8 18.3 5.9 24.2 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.216 63.4 97.3-131.0 14.7 16.0 3.1 22.9 41 98 A N - 0 0 13 98,-0.1 83,-1.6 89,-0.1 2,-0.8 -0.865 59.7-143.8-106.9 142.7 15.8 3.4 19.1 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.908 38.0 169.8 -98.9 104.7 17.7 1.5 16.5 43 100 A A E -Fg 122 104A 2 79,-2.1 79,-3.0 -2,-0.8 2,-0.3 -0.997 11.1-177.0-128.1 127.4 18.1 4.2 13.9 44 101 A V E -Fg 121 105A 0 60,-2.3 62,-3.4 -2,-0.4 77,-0.3 -0.949 36.8 -99.2-125.4 147.7 20.4 4.1 10.9 45 102 A G E + g 0 106A 1 75,-3.1 11,-2.8 -2,-0.3 62,-0.1 -0.396 40.4 173.2 -57.8 128.5 21.3 6.5 8.1 46 103 A A + 0 0 11 60,-2.6 12,-0.2 9,-0.2 -1,-0.1 0.148 58.4 45.3-128.7 16.7 19.1 5.5 5.1 47 104 A A S S- 0 0 27 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.979 99.3 -73.0-153.8 155.2 20.0 8.3 2.6 48 105 A P + 0 0 104 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.171 51.3 173.0 -55.0 138.4 23.1 10.0 1.4 49 106 A H > - 0 0 49 3,-0.4 3,-2.0 -4,-0.1 5,-0.1 -0.971 42.2-117.8-144.5 142.7 24.7 12.4 3.9 50 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.777 115.6 45.7 -50.8 -34.6 28.1 14.3 3.7 51 108 A F T 3 S+ 0 0 95 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.392 99.8 83.0 -91.2 -0.1 29.5 12.4 6.8 52 109 A L < - 0 0 20 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.903 45.7-178.7-108.1 132.0 28.3 8.9 5.7 53 110 A H S S+ 0 0 136 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.454 80.9 18.6-101.9 -2.8 30.3 6.7 3.3 54 111 A R + 0 0 72 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.2 -0.973 66.4 176.0-157.1 159.8 27.6 4.1 3.5 55 112 A Y - 0 0 65 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.978 41.1 -75.8-162.1 165.0 23.9 3.7 4.5 56 113 A Y - 0 0 2 -11,-2.8 2,-0.7 -2,-0.3 -31,-0.1 -0.580 35.8-161.3 -72.0 124.0 20.9 1.3 4.7 57 114 A Q > - 0 0 65 -2,-0.4 3,-1.7 1,-0.2 4,-0.2 -0.874 6.5-174.1-110.7 91.5 19.3 0.8 1.3 58 115 A R G > S+ 0 0 42 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.822 81.2 63.5 -55.9 -36.1 15.8 -0.6 2.0 59 116 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.652 101.3 52.9 -63.7 -20.0 15.1 -1.2 -1.7 60 117 A L G < S+ 0 0 95 -3,-1.7 2,-0.6 -33,-0.0 -1,-0.3 0.416 91.8 88.5 -96.1 0.3 18.0 -3.8 -1.8 61 118 A S X - 0 0 10 -3,-1.6 3,-0.9 -4,-0.2 -36,-0.1 -0.888 56.3-166.1-106.8 118.4 16.7 -5.8 1.2 62 119 A S T 3 S+ 0 0 105 -36,-2.9 -1,-0.1 -2,-0.6 -4,-0.0 0.695 92.6 50.6 -70.3 -20.7 14.2 -8.6 0.3 63 120 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.375 79.9 124.0 -98.4 0.9 13.2 -8.8 4.1 64 121 A Y < - 0 0 52 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.420 42.7-165.4 -63.5 134.2 12.6 -5.1 4.5 65 122 A R E -H 86 0A 149 21,-2.6 21,-2.3 -2,-0.1 2,-0.5 -0.993 13.5-138.0-126.2 125.8 9.0 -4.4 5.8 66 123 A D E -H 85 0A 87 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.712 10.3-167.3 -82.8 123.7 7.6 -0.8 5.7 67 124 A L E - 0 0 77 17,-2.0 18,-0.2 -2,-0.5 -1,-0.1 0.497 33.8-132.7 -86.8 -3.7 5.7 0.2 8.9 68 125 A R E + 0 0 226 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.911 67.3 111.8 52.8 51.0 4.2 3.2 6.9 69 126 A K E - 0 0 96 15,-0.5 15,-3.3 2,-0.0 -2,-0.2 -0.951 55.3-144.0-154.8 132.9 5.0 5.6 9.8 70 127 A G E -H 83 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.443 9.9-152.0 -91.4 166.6 7.4 8.5 10.1 71 128 A V E -H 82 0A 11 11,-2.2 11,-2.5 -2,-0.1 2,-0.5 -0.992 4.7-162.1-142.8 133.9 9.3 9.5 13.2 72 129 A Y E -H 81 0A 105 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.977 11.1-175.8-118.7 113.5 10.6 13.0 14.3 73 130 A V E -H 80 0A 5 7,-3.4 7,-1.6 -2,-0.5 2,-0.4 -0.802 0.3-175.8-116.9 94.2 13.3 12.9 16.9 74 131 A P E -H 79 0A 55 0, 0.0 5,-0.2 0, 0.0 2,-0.2 -0.722 6.1-177.2 -88.7 129.7 14.5 16.3 18.2 75 132 A Y - 0 0 99 3,-2.7 3,-0.4 -2,-0.4 37,-0.0 -0.509 44.1 -94.9-108.0-177.2 17.4 16.3 20.7 76 133 A T S S+ 0 0 152 1,-0.3 2,-0.6 -2,-0.2 -1,-0.1 0.983 120.7 15.3 -60.4 -58.1 19.1 19.2 22.6 77 134 A Q S S+ 0 0 152 34,-0.1 -1,-0.3 -3,-0.0 2,-0.1 -0.874 131.2 11.7-122.5 93.2 21.8 19.5 19.9 78 135 A G - 0 0 10 -2,-0.6 -3,-2.7 -3,-0.4 2,-0.3 -0.314 59.2-161.2 120.9 155.3 20.8 17.6 16.8 79 136 A K E -HI 74 110A 87 31,-2.4 31,-3.2 -5,-0.2 2,-0.3 -0.979 1.3-163.6-162.4 162.0 17.7 16.0 15.4 80 137 A W E -HI 73 109A 3 -7,-1.6 -7,-3.4 -2,-0.3 2,-0.4 -0.993 9.2-151.5-153.5 154.0 16.6 13.5 12.8 81 138 A E E +HI 72 108A 93 27,-3.0 26,-2.0 -2,-0.3 27,-1.6 -0.947 27.8 161.5-121.3 146.9 13.5 12.3 10.9 82 139 A G E -HI 71 106A 5 -11,-2.5 -11,-2.2 -2,-0.4 2,-0.4 -0.910 37.3-107.3-154.2-178.6 13.0 8.8 9.6 83 140 A E E -HI 70 105A 82 22,-1.9 22,-3.0 -2,-0.3 2,-0.2 -0.974 35.0-128.0-120.7 129.2 10.7 6.2 8.3 84 141 A L E + I 0 104A 2 -15,-3.3 -17,-2.0 -2,-0.4 -15,-0.5 -0.572 43.6 134.5 -83.0 139.8 9.8 3.2 10.5 85 142 A G E -HI 66 103A 3 18,-1.5 18,-2.9 -19,-0.2 2,-0.3 -0.906 41.4-116.3-160.8-177.1 10.2 -0.4 9.3 86 143 A T E +HI 65 102A 17 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.951 31.7 156.3-132.0 157.8 11.5 -3.8 10.3 87 144 A D E - 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