==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 21-JUN-13 4LC7 . COMPND 2 MOLECULE: BETA-SECRETASE-1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.P.HUESTIS,W.LIU,M.VOLGRAF,H.E.PURKEY,C.WU,W.WANG,D.SMITH, . 402 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18192.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 265 65.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 113 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 1 0.2 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 . 50 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 3 1 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 3 3 2 5 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 58 A G 0 0 100 0, 0.0 184,-0.8 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 6.9 16.7 21.2 39.1 2 59 A S + 0 0 83 182,-0.1 3,-0.1 183,-0.1 182,-0.1 -0.854 360.0 171.4-112.6 145.6 20.4 20.5 38.7 3 60 A F >> + 0 0 45 -2,-0.3 3,-2.3 1,-0.1 4,-0.7 -0.272 19.6 154.2-143.2 45.5 22.2 18.2 36.2 4 61 A V G >4 + 0 0 101 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.785 66.9 61.8 -54.2 -38.0 25.9 19.1 36.9 5 62 A E G 34 S+ 0 0 109 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.634 107.3 46.1 -65.6 -15.2 27.3 15.8 35.7 6 63 A M G X4 S+ 0 0 8 -3,-2.3 3,-1.2 171,-0.0 172,-0.7 0.498 85.4 109.9-105.3 -10.8 25.9 16.5 32.1 7 64 A V T << S+ 0 0 53 -3,-0.9 170,-0.1 -4,-0.7 -3,-0.0 -0.467 89.0 9.8 -66.6 134.7 27.1 20.1 31.9 8 65 A D T 3 S+ 0 0 88 -2,-0.2 -1,-0.3 149,-0.1 169,-0.2 0.793 84.9 135.4 67.6 30.5 29.9 20.5 29.4 9 66 A N < + 0 0 15 -3,-1.2 12,-0.6 84,-0.1 2,-0.4 0.454 50.7 79.9 -88.6 -0.1 29.4 17.0 28.0 10 67 A L E +AB 20 176A 0 166,-2.6 166,-1.4 10,-0.1 2,-0.3 -0.860 51.9 166.1-109.3 144.9 29.7 18.1 24.4 11 68 A R E +AB 19 175A 102 8,-1.9 8,-3.3 -2,-0.4 2,-0.3 -0.903 7.5 136.4-142.2 167.4 32.8 18.9 22.4 12 69 A G E -AB 18 174A 5 162,-1.2 162,-2.8 -2,-0.3 2,-0.4 -0.961 48.8 -85.8 173.5-178.3 33.7 19.4 18.8 13 70 A K E > - B 0 173A 47 4,-0.6 3,-2.6 -2,-0.3 4,-0.3 -0.918 60.9 -86.7-109.7 141.1 35.5 21.4 16.1 14 71 A S T 3 S+ 0 0 13 158,-3.0 158,-0.1 -2,-0.4 222,-0.0 -0.175 112.9 5.7 -53.6 126.3 33.9 24.5 14.7 15 72 A G T 3 S+ 0 0 36 221,-0.1 -1,-0.3 220,-0.1 221,-0.2 0.432 111.8 87.8 81.3 1.4 31.6 23.5 11.7 16 73 A Q S < S- 0 0 39 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.313 95.9 -99.4-118.1 9.2 32.2 19.8 12.2 17 74 A G - 0 0 17 -4,-0.3 -4,-0.6 -5,-0.1 2,-0.4 0.132 32.5 -85.0 97.8 156.5 29.3 19.0 14.7 18 75 A Y E -A 12 0A 11 215,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.807 43.7-164.7 -97.8 134.3 29.0 18.5 18.4 19 76 A Y E -AC 11 34A 30 -8,-3.3 -8,-1.9 -2,-0.4 2,-0.3 -0.882 11.2-153.7-121.1 155.2 29.7 15.1 19.9 20 77 A V E -AC 10 33A 1 13,-2.6 13,-3.1 -2,-0.3 2,-0.3 -0.907 28.7-111.9-119.2 147.6 29.0 13.3 23.2 21 78 A E E + C 0 32A 65 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.636 42.8 174.4 -77.8 135.0 31.1 10.4 24.6 22 79 A M E - C 0 31A 0 9,-2.8 9,-2.5 -2,-0.3 2,-0.4 -0.942 22.7-139.2-133.6 158.7 29.1 7.1 24.6 23 80 A T E -DC 90 30A 14 67,-2.8 67,-2.0 -2,-0.3 2,-0.4 -0.972 16.3-171.8-118.5 144.1 30.0 3.6 25.5 24 81 A V E > +DC 89 29A 0 5,-2.1 5,-2.6 -2,-0.4 65,-0.2 -0.988 45.0 6.5-128.1 140.8 28.8 0.5 23.6 25 82 A G T 5S- 0 0 6 63,-2.3 36,-0.1 -2,-0.4 62,-0.1 -0.067 89.7 -42.6 92.9 174.2 29.2 -3.1 24.5 26 83 A S T 5S+ 0 0 29 2,-0.1 36,-2.2 1,-0.1 37,-0.3 -0.990 131.3 28.0-128.9 118.7 30.5 -5.2 27.4 27 84 A P T 5S- 0 0 84 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 0.686 120.7 -98.2 -72.8 169.7 32.9 -4.2 28.6 28 85 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.357 33.7-156.9 -66.0 124.3 32.2 -0.6 27.6 29 86 A Q E < -C 24 0A 20 -5,-2.6 -5,-2.1 -2,-0.2 2,-0.3 -0.904 19.7-129.4 -96.7 126.3 34.0 0.6 24.4 30 87 A T E +C 23 0A 54 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.578 34.7 164.7 -83.6 132.1 34.4 4.4 24.3 31 88 A L E -C 22 0A 2 -9,-2.5 -9,-2.8 -2,-0.3 2,-0.5 -0.996 35.5-126.9-142.7 148.4 33.3 6.3 21.2 32 89 A N E -C 21 0A 14 -2,-0.3 88,-3.0 -11,-0.2 89,-0.8 -0.842 32.1-163.5 -95.3 130.0 32.6 9.9 20.4 33 90 A I E -Ce 20 121A 0 -13,-3.1 -13,-2.6 -2,-0.5 89,-0.3 -0.957 19.7-120.8-127.9 121.8 29.1 10.3 18.8 34 91 A L E -Ce 19 122A 13 87,-2.8 89,-3.4 -2,-0.5 2,-0.7 -0.371 26.0-131.3 -57.4 128.1 27.7 13.3 16.8 35 92 A V E + e 0 123A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.754 34.2 179.2 -88.0 110.7 24.5 14.6 18.5 36 93 A D E > + e 0 124A 15 87,-2.4 89,-2.4 -2,-0.7 3,-1.1 -0.849 28.3 173.8-127.1 100.5 22.0 14.9 15.6 37 94 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.530 81.6 69.4 -81.6 1.9 18.4 16.1 16.1 38 95 A G T 3 S+ 0 0 13 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.217 102.3 37.7-101.7 12.0 18.1 15.9 12.2 39 96 A S < - 0 0 20 -3,-1.1 87,-2.7 84,-0.2 92,-0.1 -0.939 62.9-142.7-154.3 174.9 18.2 12.1 12.0 40 97 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.275 62.3 94.5-135.7 11.8 16.9 9.0 13.8 41 98 A N - 0 0 13 98,-0.1 83,-2.0 89,-0.1 2,-0.7 -0.870 59.3-142.3-107.0 142.2 19.6 6.2 13.7 42 99 A F E +F 123 0A 7 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.914 38.5 167.5 -95.7 111.5 22.3 5.3 16.1 43 100 A A E -Fg 122 104A 0 79,-2.2 79,-3.1 -2,-0.7 2,-0.4 -0.993 13.4-174.9-134.5 133.1 25.1 4.4 13.7 44 101 A V E -Fg 121 105A 0 60,-2.8 62,-3.4 -2,-0.4 77,-0.3 -0.975 35.7-101.6-133.6 140.6 28.8 3.8 14.6 45 102 A G E + g 0 106A 0 75,-3.3 11,-2.6 -2,-0.4 62,-0.2 -0.398 39.2 176.7 -55.7 132.5 31.9 3.1 12.5 46 103 A A + 0 0 10 60,-2.9 12,-0.2 9,-0.2 -1,-0.1 0.126 56.3 41.9-132.1 22.7 32.5 -0.6 13.0 47 104 A A S S- 0 0 27 59,-0.2 9,-0.1 7,-0.1 7,-0.1 -0.955 98.4 -67.0-158.6 161.3 35.6 -1.2 10.7 48 105 A P + 0 0 102 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.267 52.4 169.2 -55.9 140.5 38.9 0.5 9.8 49 106 A H > - 0 0 54 3,-0.4 3,-2.0 -4,-0.1 59,-0.0 -0.960 44.5-117.5-151.2 143.8 38.6 3.9 8.0 50 107 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.808 116.3 45.9 -51.0 -34.5 41.3 6.5 7.2 51 108 A F T 3 S+ 0 0 79 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.370 97.0 89.0 -93.8 1.9 39.4 9.1 9.3 52 109 A L < - 0 0 20 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.897 48.1-173.6-105.8 126.2 38.7 6.8 12.3 53 110 A H S S- 0 0 151 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.711 81.3 -2.9 -78.2 -23.5 41.2 6.5 15.2 54 111 A R - 0 0 86 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.951 66.3-163.0-159.9 169.2 39.0 3.7 16.6 55 112 A Y - 0 0 65 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.970 36.6 -77.4-158.3 168.5 35.8 1.8 16.0 56 113 A Y - 0 0 2 -11,-2.6 2,-0.8 -2,-0.3 3,-0.1 -0.628 36.5-156.7 -75.5 123.6 33.1 -0.4 17.5 57 114 A Q > - 0 0 68 -2,-0.4 3,-1.1 1,-0.2 4,-0.3 -0.882 8.7-173.7-104.2 95.5 34.4 -4.0 17.7 58 115 A R G > S+ 0 0 62 -2,-0.8 3,-2.0 1,-0.3 6,-0.3 0.885 83.9 60.3 -56.7 -40.9 31.2 -6.2 17.8 59 116 A Q G 3 S+ 0 0 142 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.751 99.0 57.3 -58.7 -29.0 33.3 -9.3 18.4 60 117 A L G < S+ 0 0 88 -3,-1.1 2,-0.6 1,-0.0 -1,-0.3 0.474 89.7 90.3 -82.3 -2.9 34.7 -7.8 21.6 61 118 A S X - 0 0 11 -3,-2.0 3,-0.9 -4,-0.3 -36,-0.1 -0.864 53.4-168.5-106.3 118.3 31.2 -7.4 23.1 62 119 A S T 3 S+ 0 0 106 -36,-2.2 -1,-0.1 -2,-0.6 -3,-0.0 0.682 92.9 49.1 -68.4 -21.1 29.7 -10.2 25.2 63 120 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 2,-0.2 0.396 83.0 118.3-102.1 -1.0 26.3 -8.5 25.1 64 121 A Y < - 0 0 46 -3,-0.9 2,-0.4 -6,-0.3 23,-0.2 -0.473 42.2-168.8 -70.6 133.6 26.2 -7.8 21.4 65 122 A R E -H 86 0A 151 21,-2.8 21,-2.7 -2,-0.2 2,-0.3 -0.994 16.6-135.4-123.7 128.6 23.3 -9.4 19.4 66 123 A D E -H 85 0A 72 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.619 5.2-159.0 -78.3 134.4 23.3 -9.5 15.6 67 124 A L E - 0 0 52 17,-2.4 18,-0.2 -2,-0.3 -1,-0.1 0.456 30.9-132.3 -91.2 -0.9 19.9 -8.6 14.0 68 125 A R E S+ 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.898 70.5 107.6 48.7 52.0 20.9 -10.4 10.8 69 126 A K E - 0 0 114 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.966 57.5-143.1-156.8 132.6 19.8 -7.5 8.7 70 127 A G E -H 83 0A 48 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.507 9.2-151.9 -95.2 169.3 21.7 -4.8 6.7 71 128 A V E -H 82 0A 10 11,-2.3 11,-2.1 -2,-0.2 2,-0.5 -0.998 4.1-162.1-143.9 139.7 20.9 -1.1 6.3 72 129 A Y E -H 81 0A 144 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.988 9.8-177.4-126.8 121.0 21.8 1.3 3.4 73 130 A V E -H 80 0A 3 7,-3.0 7,-2.1 -2,-0.5 2,-0.4 -0.867 0.6-176.2-128.2 95.5 21.6 5.1 4.1 74 131 A P E -H 79 0A 55 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.755 4.4-174.1 -89.0 134.8 22.3 7.5 1.3 75 132 A Y - 0 0 99 3,-3.5 37,-0.0 -2,-0.4 -2,-0.0 -0.563 42.0 -97.9-107.1-177.2 22.3 11.3 1.9 76 133 A T S S+ 0 0 150 -2,-0.2 -1,-0.1 1,-0.2 3,-0.0 0.922 122.7 25.3 -63.7 -44.4 22.6 14.2 -0.5 77 134 A Q S S- 0 0 154 34,-0.1 2,-0.3 -3,-0.0 -1,-0.2 0.414 132.2 -7.9-106.8 -0.9 26.4 14.6 0.1 78 135 A G - 0 0 11 2,-0.0 -3,-3.5 34,-0.0 2,-0.3 -0.936 56.8-136.8-170.1-170.0 27.4 11.0 1.3 79 136 A K E -HI 74 110A 46 31,-2.4 31,-2.8 -2,-0.3 2,-0.3 -0.981 6.7-168.5-163.0 153.1 26.3 7.6 2.4 80 137 A W E -HI 73 109A 1 -7,-2.1 -7,-3.0 -2,-0.3 2,-0.3 -0.977 5.9-176.1-140.8 160.1 26.9 4.8 4.9 81 138 A E E +HI 72 108A 58 27,-2.3 26,-2.0 -2,-0.3 27,-1.5 -0.974 16.9 129.7-147.4 159.8 25.8 1.2 5.2 82 139 A G E -HI 71 106A 7 -11,-2.1 -11,-2.3 -2,-0.3 2,-0.4 -0.985 48.8 -57.4 178.0-163.7 26.2 -1.6 7.7 83 140 A E E -HI 70 105A 41 22,-1.8 22,-3.1 -2,-0.3 -13,-0.2 -0.850 41.3-131.1-109.8 136.1 24.8 -4.3 9.8 84 141 A L E + I 0 104A 0 -15,-3.1 -17,-2.4 -2,-0.4 -15,-0.5 -0.588 41.6 134.2 -84.0 145.9 22.0 -3.9 12.4 85 142 A G E -HI 66 103A 1 18,-1.3 18,-2.8 -19,-0.3 2,-0.3 -0.925 42.6-111.1-165.0-175.7 22.3 -5.3 15.9 86 143 A T E +HI 65 102A 18 -21,-2.7 -21,-2.8 -2,-0.3 2,-0.3 -0.947 33.6 155.9-130.0 154.5 21.7 -4.5 19.5 87 144 A D E - 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