==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-NOV-12 4I0H . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR N.YAO,E.BRECHT . 1123 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 45347.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 767 68.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 5.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 329 29.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 9 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 . 5 0.4 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 . 130 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 79 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 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 11 0 0 0 3 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 6 6 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 . 5 16 11 3 10 11 3 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 6 0 0 0 0 0 0 0 0 2 1 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 4 A S 0 0 72 0, 0.0 174,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 31.7 -66.1 -2.8 18.3 2 5 A F > - 0 0 119 168,-0.1 3,-1.9 171,-0.0 4,-0.3 0.201 360.0-172.4-157.8 152.8 -66.1 0.2 17.7 3 6 A V G > S+ 0 0 114 1,-0.3 3,-1.4 2,-0.2 172,-0.0 0.749 89.4 71.8 -52.0 -32.7 -65.1 2.2 14.7 4 7 A E G 3 S+ 0 0 86 1,-0.3 -1,-0.3 89,-0.1 166,-0.0 0.747 102.7 41.2 -61.7 -29.3 -65.7 5.4 16.7 5 8 A M G X S+ 0 0 7 -3,-1.9 3,-1.2 166,-0.1 164,-0.7 0.371 84.4 116.2-103.9 2.2 -62.5 4.7 18.8 6 9 A V T < S+ 0 0 49 -3,-1.4 162,-0.1 -4,-0.3 -3,-0.0 -0.538 88.8 7.9 -73.1 135.4 -60.3 3.6 16.1 7 10 A D T 3 S+ 0 0 106 -2,-0.2 -1,-0.3 149,-0.1 161,-0.2 0.824 87.5 137.8 62.3 28.3 -57.3 6.0 15.6 8 11 A N < + 0 0 1 -3,-1.2 12,-0.5 84,-0.1 2,-0.3 0.380 49.7 75.2 -82.4 7.1 -58.4 7.8 18.8 9 12 A L E +AB 19 167A 0 158,-2.2 158,-1.1 10,-0.1 2,-0.3 -0.870 51.3 174.4-119.3 157.3 -54.7 8.2 20.1 10 13 A R E +AB 18 166A 99 8,-1.6 8,-2.7 -2,-0.3 2,-0.3 -0.898 11.3 145.6-144.1 169.4 -51.9 10.4 19.1 11 14 A G E -AB 17 165A 2 154,-1.2 154,-1.3 -2,-0.3 2,-0.4 -0.958 42.2 -98.6 175.6 176.0 -48.4 11.0 20.6 12 15 A K > - 0 0 103 4,-0.6 3,-3.0 -2,-0.3 4,-0.2 -0.915 55.9 -86.0-111.6 145.6 -44.7 11.8 19.9 13 16 A S T 3 S+ 0 0 39 -2,-0.4 -1,-0.1 1,-0.3 214,-0.0 -0.179 116.5 8.1 -46.2 129.5 -42.1 9.1 19.8 14 17 A G T 3 S+ 0 0 28 1,-0.1 -1,-0.3 213,-0.1 213,-0.2 0.465 111.1 87.7 73.7 -0.3 -41.0 8.5 23.4 15 18 A Q S < S- 0 0 49 -3,-3.0 -2,-0.1 1,-0.3 -1,-0.1 0.058 93.2-110.7-114.2 27.0 -43.6 10.8 25.0 16 19 A G - 0 0 12 -4,-0.2 -4,-0.6 -5,-0.1 2,-0.4 0.034 34.0 -78.8 75.7 172.0 -46.6 8.2 25.4 17 20 A Y E -A 11 0A 11 17,-0.4 17,-3.0 207,-0.3 2,-0.3 -0.923 45.1-161.7-114.8 137.0 -49.9 8.0 23.6 18 21 A Y E -AC 10 33A 19 -8,-2.7 -8,-1.6 -2,-0.4 2,-0.3 -0.856 7.0-156.0-124.5 156.3 -52.8 10.4 24.6 19 22 A V E -AC 9 32A 2 13,-2.4 13,-2.3 -2,-0.3 2,-0.4 -0.944 29.5-105.3-129.0 151.6 -56.6 10.3 24.1 20 23 A E E + C 0 31A 56 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.618 44.6 171.2 -79.3 127.0 -59.0 13.3 24.1 21 24 A M E - C 0 30A 0 9,-3.1 9,-2.3 -2,-0.4 2,-0.4 -0.906 24.0-141.8-122.6 166.3 -61.2 13.6 27.2 22 25 A T E -DC 89 29A 16 67,-3.0 67,-2.3 -2,-0.3 2,-0.3 -0.995 14.2-169.9-124.1 140.5 -63.5 16.2 28.6 23 26 A V E > +DC 88 28A 1 5,-2.6 5,-3.8 -2,-0.4 65,-0.2 -0.894 46.4 7.9-117.1 149.5 -63.8 17.0 32.2 24 27 A G T 5S- 0 0 6 63,-1.8 36,-0.1 -2,-0.3 4,-0.1 0.217 86.9 -52.4 78.0 166.0 -66.5 19.2 33.8 25 28 A S T 5S+ 0 0 34 2,-0.1 36,-2.5 1,-0.0 37,-0.4 -0.967 130.4 34.2-125.6 114.5 -69.9 20.9 32.9 26 29 A P T 5S- 0 0 96 0, 0.0 2,-0.2 0, 0.0 36,-0.1 0.541 121.4-102.8 -66.1 161.2 -69.6 22.6 30.5 27 30 A P T 5 - 0 0 91 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.392 32.0-160.7 -57.0 120.4 -67.0 20.2 29.0 28 31 A Q E < -C 23 0A 30 -5,-3.8 -5,-2.6 -2,-0.2 2,-0.4 -0.928 17.7-134.2-101.7 129.5 -63.3 21.2 29.2 29 32 A T E +C 22 0A 48 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.680 30.6 166.2 -88.7 124.9 -61.1 19.4 26.7 30 33 A L E -C 21 0A 2 -9,-2.3 -9,-3.1 -2,-0.4 2,-0.4 -0.984 35.4-125.6-130.4 147.4 -57.8 17.8 27.7 31 34 A N E -C 20 0A 11 -2,-0.3 88,-3.1 -11,-0.2 89,-0.7 -0.800 33.3-161.9 -84.4 133.0 -55.3 15.4 26.1 32 35 A I E -Ce 19 120A 0 -13,-2.3 -13,-2.4 -2,-0.4 89,-0.3 -0.985 16.9-124.6-131.6 121.3 -54.7 12.6 28.5 33 36 A L E -Ce 18 121A 15 87,-2.8 89,-3.7 -2,-0.4 2,-0.7 -0.390 23.9-132.4 -66.9 135.2 -51.7 10.0 28.5 34 37 A V E - e 0 122A 2 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.824 32.6-180.0 -99.3 113.9 -53.0 6.5 28.5 35 38 A D E > + e 0 123A 7 87,-2.6 89,-2.7 -2,-0.7 3,-1.0 -0.887 28.3 177.2-131.2 104.1 -51.0 4.6 31.2 36 39 A T T 3 S+ 0 0 0 -2,-0.5 158,-0.5 1,-0.2 -1,-0.1 0.549 81.5 70.3 -77.2 -5.7 -51.3 1.0 32.1 37 40 A G T 3 S+ 0 0 16 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.287 102.7 30.5 -96.0 12.4 -48.5 1.4 34.6 38 41 A S < - 0 0 10 -3,-1.0 87,-2.4 84,-0.1 86,-0.1 -0.931 62.6-141.7-155.7 176.8 -50.3 3.5 37.2 39 42 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.203 60.8 100.3-138.0 19.4 -53.8 4.0 38.5 40 43 A N - 0 0 5 98,-0.1 83,-0.9 89,-0.1 2,-0.7 -0.916 57.6-142.6-108.8 138.4 -54.5 7.7 39.2 41 44 A F E +F 122 0A 8 -2,-0.4 62,-3.3 81,-0.2 2,-0.4 -0.873 35.7 165.7 -92.7 116.0 -56.4 10.0 36.9 42 45 A A E -Fg 121 103A 0 79,-2.1 79,-2.8 -2,-0.7 2,-0.4 -0.990 17.3-169.6-137.3 147.0 -54.7 13.4 37.1 43 46 A V E -Fg 120 104A 0 60,-2.2 62,-2.3 -2,-0.4 77,-0.3 -0.988 37.5 -98.7-139.7 132.5 -54.9 16.6 35.0 44 47 A G E + g 0 105A 0 75,-3.7 11,-2.6 -2,-0.4 62,-0.1 -0.290 43.4 174.8 -37.2 129.7 -52.9 19.8 34.9 45 48 A A + 0 0 10 60,-2.3 12,-0.2 1,-0.2 -1,-0.1 0.171 57.3 34.9-133.2 20.3 -55.0 22.2 37.0 46 49 A A S S- 0 0 28 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.947 99.7 -71.1-167.1 148.9 -52.9 25.4 37.1 47 50 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.020 51.0 170.0 -47.0 152.7 -50.5 27.1 34.7 48 51 A H > - 0 0 54 3,-0.3 3,-2.1 -4,-0.1 59,-0.0 -0.904 46.8-109.6-160.7 145.7 -47.2 25.4 34.1 49 52 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.0 0, 0.0 0, 0.0 0.788 117.6 47.4 -51.5 -30.7 -44.6 26.4 31.5 50 53 A F T 3 S+ 0 0 74 65,-0.0 2,-0.5 -3,-0.0 66,-0.4 0.390 90.6 96.3 -98.6 5.6 -45.4 23.2 29.5 51 54 A L < - 0 0 23 -3,-2.1 -3,-0.3 1,-0.1 3,-0.1 -0.829 44.9-172.4-100.7 127.9 -49.2 23.3 29.5 52 55 A H S S- 0 0 136 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.813 82.9 -2.0 -80.6 -32.1 -51.3 24.8 26.6 53 56 A R - 0 0 93 -7,-0.1 2,-0.3 -6,-0.0 -1,-0.2 -0.875 68.3-165.7-145.8 173.9 -54.5 24.4 28.7 54 57 A Y - 0 0 80 -2,-0.3 -9,-0.2 -9,-0.1 2,-0.2 -0.967 33.5 -83.8-162.0 162.7 -55.4 23.2 32.1 55 58 A Y - 0 0 2 -11,-2.6 2,-0.6 -2,-0.3 -31,-0.0 -0.527 32.4-158.2 -80.3 141.9 -58.5 22.2 34.1 56 59 A Q > - 0 0 61 -2,-0.2 3,-2.2 1,-0.1 4,-0.1 -0.853 6.6-171.6-128.9 87.7 -60.4 25.0 35.8 57 60 A R G > S+ 0 0 44 -2,-0.6 3,-1.5 1,-0.3 6,-0.3 0.747 83.2 63.8 -56.2 -30.2 -62.5 23.7 38.7 58 61 A Q G 3 S+ 0 0 148 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.720 99.4 56.2 -71.0 -17.5 -64.3 27.0 39.2 59 62 A L G < S+ 0 0 95 -3,-2.2 2,-0.6 1,-0.1 -1,-0.3 0.272 90.8 83.9 -96.7 7.8 -65.8 26.7 35.7 60 63 A S X - 0 0 9 -3,-1.5 3,-1.5 -4,-0.1 -36,-0.1 -0.926 55.0-167.6-117.7 113.7 -67.5 23.3 36.3 61 64 A S T 3 S+ 0 0 110 -36,-2.5 -1,-0.1 -2,-0.6 -3,-0.0 0.631 92.6 57.8 -69.3 -10.3 -70.9 23.3 38.0 62 65 A T T 3 S+ 0 0 30 -37,-0.4 -1,-0.3 -36,-0.1 2,-0.1 0.438 78.7 115.8-100.8 -5.2 -70.3 19.6 38.4 63 66 A Y < - 0 0 51 -3,-1.5 2,-0.4 -6,-0.3 23,-0.2 -0.393 41.4-172.7 -63.9 137.7 -67.0 19.7 40.4 64 67 A R E -H 85 0A 160 21,-2.1 21,-1.8 -2,-0.1 2,-0.2 -0.972 18.3-134.8-134.4 123.5 -67.0 18.4 44.0 65 68 A D E -H 84 0A 57 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.475 11.1-166.4 -75.9 140.5 -64.0 18.8 46.4 66 69 A L E - 0 0 80 17,-2.0 18,-0.2 2,-0.2 -1,-0.1 0.477 31.8-138.5 -98.9 -5.2 -62.9 15.8 48.4 67 70 A R E + 0 0 207 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.935 64.7 111.3 44.0 62.4 -60.7 18.1 50.5 68 71 A K E - 0 0 125 15,-0.4 15,-2.9 2,-0.0 -2,-0.2 -0.883 59.5-134.9-158.7 132.6 -57.8 15.7 50.6 69 72 A G E -H 82 0A 44 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.214 20.7-175.7 -85.4-179.8 -54.4 16.1 48.9 70 73 A V E -H 81 0A 13 11,-1.5 11,-2.6 -2,-0.1 2,-0.3 -0.945 8.6-169.7-170.6 146.4 -52.4 13.4 46.9 71 74 A Y E -H 80 0A 139 -2,-0.3 9,-0.2 9,-0.3 34,-0.0 -0.985 6.3-157.9-143.7 156.4 -49.1 13.1 45.2 72 75 A V E -H 79 0A 9 7,-2.4 7,-1.8 -2,-0.3 2,-0.5 -0.995 3.0-157.8-135.8 128.5 -47.7 10.4 42.9 73 76 A P E -H 78 0A 52 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.928 15.0-175.6-103.2 125.0 -44.0 9.7 42.2 74 77 A Y - 0 0 57 3,-3.0 -36,-0.0 -2,-0.5 37,-0.0 -0.240 55.5 -65.7-100.5-169.9 -43.2 7.9 39.0 75 78 A T S S- 0 0 114 1,-0.1 3,-0.1 -2,-0.1 0, 0.0 0.877 123.4 -21.9 -44.0 -45.4 -39.8 6.7 37.8 76 79 A Q S S+ 0 0 143 34,-0.1 2,-0.2 1,-0.1 -1,-0.1 0.526 123.5 73.8-135.3 -39.1 -38.6 10.4 37.6 77 80 A G + 0 0 8 34,-0.1 -3,-3.0 -4,-0.0 2,-0.3 -0.525 54.5 180.0 -84.9 158.5 -41.5 12.8 37.4 78 81 A K E -HI 73 109A 114 31,-2.1 31,-3.1 -5,-0.2 2,-0.3 -0.976 6.7-173.7-151.5 155.1 -43.8 13.5 40.2 79 82 A W E -HI 72 108A 5 -7,-1.8 -7,-2.4 -2,-0.3 2,-0.3 -0.981 6.7-159.4-145.4 157.9 -46.8 15.7 40.8 80 83 A E E +HI 71 107A 90 27,-2.7 27,-1.6 -2,-0.3 26,-1.5 -0.914 26.9 133.1-130.2 162.7 -49.0 16.7 43.8 81 84 A G E -HI 70 105A 7 -11,-2.6 -11,-1.5 -2,-0.3 2,-0.4 -0.942 48.2 -63.1-179.1-160.0 -52.5 18.1 43.8 82 85 A E E -HI 69 104A 83 22,-2.3 22,-2.7 -2,-0.3 2,-0.3 -0.906 39.3-128.3-121.2 129.1 -56.0 18.1 45.2 83 86 A L E + I 0 103A 3 -15,-2.9 -17,-2.0 -2,-0.4 -16,-0.5 -0.610 43.5 140.5 -81.3 136.3 -58.5 15.2 45.0 84 87 A G E -HI 65 102A 2 18,-1.8 18,-2.8 -2,-0.3 2,-0.3 -0.856 38.9-121.4-148.9-174.6 -61.9 16.0 43.7 85 88 A T E +HI 64 101A 15 -21,-1.8 -21,-2.1 -2,-0.3 2,-0.3 -0.921 31.3 155.6-132.4 159.9 -64.6 14.3 41.4 86 89 A D E - I 0 100A 0 14,-1.3 14,-2.4 -2,-0.3 2,-0.3 -0.969 46.6 -76.5-170.6 166.6 -66.3 15.4 38.2 87 90 A L E - I 0 99A 48 -2,-0.3 -63,-1.8 12,-0.2 2,-0.3 -0.618 49.9-174.0 -79.2 138.2 -68.1 14.3 35.2 88 91 A V E +DI 23 98A 2 10,-2.7 10,-2.1 -2,-0.3 2,-0.3 -0.977 9.1 173.5-139.3 140.8 -65.8 12.8 32.5 89 92 A S E -D 22 0A 27 -67,-2.3 -67,-3.0 -2,-0.3 8,-0.1 -0.974 26.9-134.9-148.7 166.8 -66.1 11.6 29.0 90 93 A I > - 0 0 12 6,-0.5 3,-0.7 4,-0.4 6,-0.2 -0.980 11.9-157.6-123.1 108.2 -64.2 10.4 25.9 91 94 A P T 3 S+ 0 0 48 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.911 97.3 37.2 -57.3 -45.4 -65.3 11.9 22.7 92 95 A H T 3 S+ 0 0 76 -72,-0.4 -72,-0.1 -84,-0.1 -84,-0.1 -0.683 114.2 75.7-102.7 70.8 -63.9 9.1 20.5 93 96 A G S < S- 0 0 0 -2,-0.8 -87,-0.1 -3,-0.7 -89,-0.1 -0.787 98.2 -38.1-166.3-170.9 -64.9 6.5 23.1 94 97 A P - 0 0 22 0, 0.0 2,-2.6 0, 0.0 -4,-0.4 -0.351 64.3-104.1 -75.6 163.0 -67.9 4.9 24.3 95 98 A N S S+ 0 0 154 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.376 83.3 107.3 -76.8 69.1 -71.1 7.0 24.4 96 99 A V - 0 0 48 -2,-2.6 -6,-0.5 -6,-0.2 2,-0.4 -0.982 53.9-147.4-144.4 159.9 -71.1 7.4 28.2 97 100 A T - 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