==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-MAR-13 4JOO . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR G.P.A.VIGERS,D.SMITH . 402 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18153.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 268 66.7 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 . 52 12.9 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 . 2 3 3 3 2 5 0 1 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 45 A G 0 0 74 0, 0.0 184,-1.7 0, 0.0 185,-0.4 0.000 360.0 360.0 360.0 46.3 16.0 22.0 37.6 2 46 A S + 0 0 79 182,-0.2 3,-0.1 183,-0.1 182,-0.1 -0.989 360.0 165.5-141.7 128.2 19.6 20.9 38.0 3 47 A F >> + 0 0 49 -2,-0.4 3,-2.1 1,-0.1 4,-0.9 -0.466 12.3 165.9-138.1 59.8 21.6 18.3 36.2 4 48 A V G >4 S+ 0 0 103 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.791 71.4 58.5 -51.3 -40.5 25.2 19.1 37.2 5 49 A E G 34 S+ 0 0 114 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.699 108.7 45.7 -65.2 -22.5 26.7 15.8 36.0 6 50 A M G X4 S+ 0 0 7 -3,-2.1 3,-1.3 171,-0.0 172,-0.7 0.572 85.7 109.3 -99.7 -14.0 25.4 16.4 32.4 7 51 A V T << S+ 0 0 51 -4,-0.9 170,-0.1 -3,-0.5 172,-0.0 -0.418 87.2 11.7 -62.5 136.8 26.5 20.1 32.1 8 52 A D T 3 S+ 0 0 89 149,-0.1 -1,-0.2 -2,-0.1 169,-0.2 0.722 83.6 133.2 67.6 26.6 29.5 20.6 29.7 9 53 A N < + 0 0 17 -3,-1.3 12,-0.6 84,-0.1 2,-0.4 0.369 48.8 84.9 -87.6 4.2 29.2 17.0 28.3 10 54 A L E +AB 20 176A 0 166,-2.7 166,-1.5 10,-0.1 2,-0.3 -0.891 49.5 166.1-109.2 141.7 29.5 18.2 24.6 11 55 A R E +AB 19 175A 104 8,-2.0 8,-3.2 -2,-0.4 2,-0.3 -0.875 9.1 129.6-137.5 171.7 32.7 18.9 22.7 12 56 A G E -AB 18 174A 4 162,-1.1 162,-2.9 -2,-0.3 2,-0.4 -0.944 49.5 -81.6 165.0 178.4 33.6 19.4 19.0 13 57 A K E > - B 0 173A 41 4,-0.6 3,-2.6 -2,-0.3 4,-0.5 -0.914 58.6 -88.3-109.2 139.5 35.4 21.4 16.4 14 58 A S T 3 S+ 0 0 18 158,-2.9 158,-0.1 -2,-0.4 222,-0.0 -0.172 112.1 3.4 -47.8 121.8 33.8 24.5 14.8 15 59 A G T 3 S+ 0 0 42 1,-0.1 -1,-0.3 221,-0.1 221,-0.2 0.432 114.5 85.4 82.3 0.2 31.6 23.5 11.8 16 60 A Q S < S- 0 0 39 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.372 97.3 -92.1-118.8 3.6 32.3 19.7 12.3 17 61 A G - 0 0 17 -4,-0.5 -4,-0.6 17,-0.1 2,-0.4 0.177 29.8 -91.4 105.5 146.5 29.6 18.8 14.8 18 62 A Y E -A 12 0A 10 215,-0.4 17,-3.1 17,-0.3 2,-0.3 -0.764 43.8-166.5 -88.3 133.4 28.9 18.5 18.6 19 63 A Y E -AC 11 34A 28 -8,-3.2 -8,-2.0 -2,-0.4 2,-0.3 -0.904 13.3-153.8-124.9 153.6 29.6 15.1 20.1 20 64 A V E -AC 10 33A 2 13,-2.7 13,-2.8 -2,-0.3 2,-0.3 -0.902 29.9-109.9-118.2 145.4 28.8 13.3 23.4 21 65 A E E + C 0 32A 73 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.606 43.8 174.8 -73.3 132.9 30.8 10.4 24.9 22 66 A M E - C 0 31A 0 9,-2.9 9,-3.0 -2,-0.3 2,-0.4 -0.941 22.4-139.4-132.2 160.3 28.9 7.1 24.8 23 67 A T E -DC 90 30A 17 67,-2.5 67,-1.7 -2,-0.3 2,-0.4 -0.952 16.2-169.9-118.6 143.5 29.8 3.6 25.7 24 68 A V E > -DC 89 29A 0 5,-2.0 5,-2.4 -2,-0.4 65,-0.2 -0.998 44.5 -4.7-132.7 136.2 28.8 0.5 23.7 25 69 A G T 5S- 0 0 6 63,-2.6 36,-0.1 -2,-0.4 4,-0.1 -0.081 89.8 -38.6 85.4-179.9 29.0 -3.2 24.6 26 70 A S T 5S+ 0 0 29 1,-0.2 36,-2.5 2,-0.1 37,-0.3 -0.986 131.2 28.1-133.9 118.5 30.4 -5.2 27.4 27 71 A P T 5S- 0 0 86 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.642 120.2 -99.7 -69.2 162.2 33.0 -4.3 28.6 28 72 A P T 5 - 0 0 87 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.260 30.2-158.1 -60.1 125.8 32.2 -0.7 27.6 29 73 A Q E < -C 24 0A 23 -5,-2.4 -5,-2.0 -4,-0.1 2,-0.3 -0.944 18.9-142.0 -99.1 114.0 33.8 0.6 24.4 30 74 A T E +C 23 0A 49 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.632 27.2 171.0 -83.0 133.6 33.9 4.4 24.7 31 75 A L E -C 22 0A 2 -9,-3.0 -9,-2.9 -2,-0.3 2,-0.5 -0.966 35.6-119.1-138.2 152.6 33.2 6.4 21.6 32 76 A N E -C 21 0A 11 -2,-0.3 88,-3.1 -11,-0.2 89,-0.9 -0.861 36.5-164.4 -93.4 125.2 32.6 10.0 20.7 33 77 A I E -Ce 20 121A 0 -13,-2.8 -13,-2.7 -2,-0.5 89,-0.3 -0.945 19.0-121.0-124.2 124.8 29.2 10.4 19.0 34 78 A L E -Ce 19 122A 13 87,-3.1 89,-3.7 -2,-0.5 2,-0.8 -0.370 23.1-132.3 -61.2 131.5 27.7 13.2 17.0 35 79 A V E + e 0 123A 1 -17,-3.1 2,-0.5 87,-0.2 -17,-0.3 -0.788 34.0 177.0 -88.1 110.3 24.5 14.7 18.5 36 80 A D E > + e 0 124A 19 87,-2.4 89,-2.5 -2,-0.8 3,-1.1 -0.856 26.1 175.9-128.9 98.4 22.2 14.9 15.5 37 81 A T T 3 S+ 0 0 0 -2,-0.5 166,-0.5 1,-0.2 194,-0.2 0.472 81.3 68.9 -78.2 2.4 18.6 16.1 15.8 38 82 A G T 3 S+ 0 0 15 164,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.249 101.5 38.7-103.2 9.8 18.3 15.8 12.0 39 83 A S < - 0 0 35 -3,-1.1 87,-2.8 84,-0.1 92,-0.1 -0.927 62.7-144.8-150.6 172.8 18.5 12.0 11.8 40 84 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.276 61.3 94.9-134.8 12.5 17.2 8.9 13.7 41 85 A N - 0 0 14 98,-0.1 83,-1.6 89,-0.1 2,-0.7 -0.866 61.2-139.3-106.1 144.3 19.7 6.1 13.5 42 86 A F E +F 123 0A 8 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.907 39.6 168.0 -95.1 110.5 22.4 5.3 16.0 43 87 A A E -Fg 122 104A 2 79,-2.2 79,-3.1 -2,-0.7 2,-0.4 -0.995 12.2-177.0-135.4 128.2 25.3 4.4 13.7 44 88 A V E -Fg 121 105A 0 60,-2.6 62,-3.1 -2,-0.4 77,-0.3 -0.961 36.6 -99.9-129.8 142.2 29.0 3.9 14.7 45 89 A G E + g 0 106A 1 75,-3.4 11,-2.9 -2,-0.4 62,-0.1 -0.387 40.4 173.5 -54.0 133.9 32.2 3.3 12.7 46 90 A A + 0 0 10 60,-2.4 12,-0.2 9,-0.2 -1,-0.1 0.087 56.7 45.6-137.5 19.6 32.8 -0.5 13.1 47 91 A A S S- 0 0 28 59,-0.2 9,-0.1 7,-0.1 -1,-0.1 -0.966 98.8 -70.2-155.2 159.8 35.8 -1.0 10.8 48 92 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.218 51.8 174.1 -55.2 140.3 39.2 0.7 10.2 49 93 A H > - 0 0 51 3,-0.4 3,-2.1 1,-0.1 5,-0.1 -0.979 41.8-119.1-146.5 143.3 39.0 4.1 8.4 50 94 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.826 116.1 47.1 -45.6 -40.0 41.7 6.8 7.6 51 95 A F T 3 S+ 0 0 93 64,-0.1 2,-0.4 -3,-0.1 65,-0.3 0.385 104.3 75.9 -89.3 2.4 39.8 9.4 9.8 52 96 A L < + 0 0 21 -3,-2.1 -3,-0.4 1,-0.1 3,-0.1 -0.910 42.4 177.5-115.3 141.6 39.3 7.0 12.8 53 97 A H S S+ 0 0 156 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.456 81.9 29.8-112.6 -8.8 41.7 5.8 15.4 54 98 A R + 0 0 75 -7,-0.1 2,-0.3 -5,-0.1 -1,-0.3 -0.986 65.9 169.5-141.6 156.4 39.1 3.8 17.3 55 99 A Y - 0 0 63 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.961 44.7 -76.0-154.9 166.8 35.9 2.1 16.3 56 100 A Y - 0 0 1 -11,-2.9 2,-0.7 -2,-0.3 3,-0.1 -0.591 38.6-160.9 -71.2 122.6 33.2 -0.3 17.6 57 101 A Q > - 0 0 64 -2,-0.4 3,-1.7 1,-0.2 4,-0.4 -0.885 5.3-169.4-109.0 97.3 34.5 -3.9 17.7 58 102 A R G > S+ 0 0 68 -2,-0.7 3,-1.4 1,-0.3 6,-0.3 0.814 83.7 62.4 -54.6 -33.8 31.5 -6.2 17.9 59 103 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.652 97.8 56.3 -69.8 -19.1 33.7 -9.2 18.6 60 104 A L G < S+ 0 0 99 -3,-1.7 2,-0.7 1,-0.1 -1,-0.3 0.523 91.6 87.6 -88.7 -7.0 34.9 -7.6 21.9 61 105 A S X - 0 0 11 -3,-1.4 3,-0.8 -4,-0.4 -36,-0.1 -0.844 54.0-170.2-102.6 114.1 31.3 -7.3 23.1 62 106 A S T 3 S+ 0 0 103 -36,-2.5 -1,-0.1 -2,-0.7 -3,-0.0 0.673 91.2 51.2 -69.7 -16.9 29.8 -10.2 25.0 63 107 A T T 3 S+ 0 0 30 -37,-0.3 -1,-0.2 25,-0.1 2,-0.1 0.457 81.6 117.2-103.7 -3.9 26.4 -8.5 24.9 64 108 A Y < - 0 0 39 -3,-0.8 2,-0.4 -6,-0.3 23,-0.2 -0.424 42.5-169.4 -65.9 134.6 26.3 -7.8 21.1 65 109 A R E -H 86 0A 144 21,-2.5 21,-2.6 -2,-0.1 2,-0.3 -0.996 16.8-135.8-126.8 127.9 23.6 -9.5 19.1 66 110 A D E -H 85 0A 43 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.622 3.8-156.8 -79.7 133.5 23.5 -9.4 15.3 67 111 A L E - 0 0 81 17,-2.3 18,-0.2 -2,-0.3 -1,-0.1 0.468 32.4-129.4 -89.2 -2.2 20.1 -8.7 13.7 68 112 A R E S+ 0 0 204 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.874 73.0 103.0 57.2 44.3 21.2 -10.4 10.5 69 113 A K E -H 84 0A 114 15,-0.5 15,-3.1 2,-0.0 -2,-0.2 -0.966 59.1-141.1-155.5 135.7 20.1 -7.5 8.3 70 114 A G E -H 83 0A 41 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.365 8.0-151.4 -91.4 173.9 22.1 -4.7 6.6 71 115 A V E -H 82 0A 10 11,-2.1 11,-2.1 -2,-0.1 2,-0.4 -0.980 4.5-165.9-148.7 137.7 21.3 -1.0 6.1 72 116 A Y E -H 81 0A 138 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.996 5.8-172.5-129.4 124.4 22.3 1.3 3.3 73 117 A V E -H 80 0A 14 7,-3.0 7,-1.9 -2,-0.4 2,-0.2 -0.862 3.5-177.9-127.3 95.5 22.0 5.1 3.8 74 118 A P E +H 79 0A 53 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.591 9.2 166.2 -85.7 154.5 22.6 7.4 0.8 75 119 A Y - 0 0 79 3,-2.8 3,-0.0 -2,-0.2 -2,-0.0 -0.933 52.8 -77.1-154.3 173.1 22.4 11.2 1.1 76 120 A T S S+ 0 0 143 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.884 127.7 37.8 -39.0 -60.0 23.4 14.3 -0.9 77 121 A Q S S- 0 0 132 34,-0.1 -1,-0.2 -3,-0.1 2,-0.2 0.865 127.2 -71.8 -67.0 -41.7 27.1 14.1 0.1 78 122 A G - 0 0 20 33,-0.1 -3,-2.8 -5,-0.1 2,-0.3 -0.653 56.9 -74.2-177.3-128.2 27.6 10.3 -0.0 79 123 A K E -HI 74 110A 28 31,-1.8 31,-2.9 -5,-0.3 2,-0.3 -0.996 13.3-155.4-159.8 154.7 26.6 7.2 2.0 80 124 A W E +HI 73 109A 18 -7,-1.9 -7,-3.0 -2,-0.3 2,-0.3 -0.983 22.0 174.3-129.4 148.8 27.1 5.0 5.0 81 125 A E E +HI 72 108A 49 27,-2.3 26,-2.1 -2,-0.3 27,-1.6 -0.985 11.5 120.7-146.0 160.5 26.3 1.3 5.3 82 126 A G E -HI 71 106A 10 -11,-2.1 -11,-2.1 -2,-0.3 2,-0.4 -0.968 52.5 -50.8 176.5-158.4 26.6 -1.6 7.7 83 127 A E E -HI 70 105A 44 22,-1.8 22,-3.0 -2,-0.3 2,-0.3 -0.860 42.3-130.7-112.0 135.6 25.1 -4.3 9.7 84 128 A L E +HI 69 104A 4 -15,-3.1 -17,-2.3 -2,-0.4 -15,-0.5 -0.618 42.5 136.3 -84.5 144.0 22.2 -3.9 12.1 85 129 A G E -HI 66 103A 0 18,-1.4 18,-2.8 -19,-0.3 2,-0.3 -0.928 42.4-111.2-162.2-175.7 22.4 -5.3 15.7 86 130 A T E +HI 65 102A 15 -21,-2.6 -21,-2.5 -2,-0.3 2,-0.3 -0.945 33.8 156.3-128.5 153.2 21.7 -4.5 19.3 87 131 A D E - I 0 101A 0 14,-1.9 14,-2.3 -2,-0.3 2,-0.3 -0.975 47.3 -76.9-161.2 171.2 24.0 -3.9 22.3 88 132 A L E - 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