==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/INHIBITOR 26-JUN-12 4FRI . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.A.WHITTINGTON,A.M.LONG . 372 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16402.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 253 68.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 111 29.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 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 . 42 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 11.3 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 4 3 2 3 4 0 0 1 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 -1 A F >> 0 0 100 0, 0.0 3,-2.1 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 28.4 66.7 60.2 -17.4 2 0 A V T 34 + 0 0 119 1,-0.3 3,-0.5 2,-0.2 171,-0.0 0.791 360.0 63.8 -51.4 -36.5 70.2 59.1 -18.9 3 1 A E T 34 S+ 0 0 105 1,-0.2 -1,-0.3 89,-0.0 0, 0.0 0.759 104.1 47.7 -61.1 -26.1 72.0 61.3 -16.3 4 2 A M T X4 S+ 0 0 4 -3,-2.1 3,-1.4 2,-0.0 163,-0.6 0.688 83.7 111.1 -91.3 -17.6 70.6 59.0 -13.5 5 3 A V T 3< S+ 0 0 50 -4,-0.8 161,-0.1 -3,-0.5 -3,-0.0 -0.320 88.8 8.9 -60.7 131.6 71.4 55.7 -15.1 6 4 A D T 3 S+ 0 0 84 149,-0.1 -1,-0.3 1,-0.1 160,-0.2 0.764 83.3 136.6 72.6 27.7 74.1 53.8 -13.2 7 5 A N < + 0 0 16 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.382 50.4 83.2 -85.6 4.2 74.1 56.3 -10.3 8 6 A L E +AB 18 165A 0 157,-2.4 157,-1.5 10,-0.1 2,-0.3 -0.888 52.0 170.8-112.0 140.9 74.3 53.5 -7.7 9 7 A R E +AB 17 164A 108 8,-2.2 8,-2.9 -2,-0.4 2,-0.3 -0.888 8.7 135.9-136.6 169.0 77.4 51.7 -6.4 10 8 A G E -AB 16 163A 1 153,-1.2 153,-2.4 -2,-0.3 2,-0.3 -0.976 43.4-100.4 174.2 178.0 78.2 49.2 -3.7 11 9 A K E > - B 0 162A 78 4,-0.5 3,-2.4 -2,-0.3 4,-0.3 -0.922 57.9 -78.3-120.4 152.6 80.0 46.1 -2.5 12 10 A S T 3 S+ 0 0 52 149,-1.9 213,-0.0 -2,-0.3 150,-0.0 -0.253 116.4 3.7 -52.5 125.1 78.3 42.7 -2.1 13 11 A G T 3 S+ 0 0 40 1,-0.1 -1,-0.3 212,-0.0 212,-0.1 0.295 111.6 89.3 82.7 -7.1 76.3 42.6 1.1 14 12 A Q S < S- 0 0 41 -3,-2.4 -2,-0.2 1,-0.3 98,-0.1 0.319 91.2-115.9-106.4 7.9 77.1 46.3 2.0 15 13 A G - 0 0 19 -4,-0.3 -4,-0.5 17,-0.1 2,-0.4 -0.082 30.2 -71.0 88.0 173.0 74.1 47.9 0.3 16 14 A Y E -A 10 0A 11 17,-0.4 17,-3.2 206,-0.3 2,-0.3 -0.912 47.3-169.1-109.2 136.3 73.7 50.3 -2.6 17 15 A Y E -AC 9 32A 29 -8,-2.9 -8,-2.2 -2,-0.4 2,-0.3 -0.907 11.0-155.9-129.2 152.8 74.6 53.9 -2.2 18 16 A V E -AC 8 31A 2 13,-2.7 13,-2.8 -2,-0.3 2,-0.3 -0.900 30.0-106.5-123.0 148.8 74.1 57.1 -4.2 19 17 A E E + C 0 30A 66 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.602 43.4 174.9 -77.9 137.3 76.3 60.3 -4.2 20 18 A M E - C 0 29A 0 9,-2.9 9,-2.6 -2,-0.3 2,-0.4 -0.932 23.6-140.2-134.3 160.8 74.8 63.3 -2.4 21 19 A T E -DC 88 28A 18 67,-2.7 67,-2.2 -2,-0.3 2,-0.4 -0.978 18.0-174.2-119.6 141.0 75.8 66.8 -1.4 22 20 A V E > +DC 87 27A 0 5,-1.9 5,-2.6 -2,-0.4 65,-0.2 -0.982 44.5 6.0-131.6 142.8 74.9 68.4 1.9 23 21 A G T 5S- 0 0 7 63,-1.8 4,-0.2 -2,-0.4 36,-0.1 0.111 90.1 -48.0 81.4 171.1 75.5 72.0 3.1 24 22 A S T 5S+ 0 0 30 2,-0.1 36,-2.5 -3,-0.0 37,-0.3 -0.974 130.4 31.1-127.3 116.7 76.8 75.2 1.6 25 23 A P T 5S- 0 0 96 0, 0.0 2,-0.1 0, 0.0 -3,-0.1 0.568 121.2 -98.9 -63.9 165.7 79.4 74.9 0.1 26 24 A P T 5 - 0 0 90 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.361 31.6-157.6 -70.5 131.1 78.5 71.3 -1.0 27 25 A Q E < -C 22 0A 27 -5,-2.6 -5,-1.9 -4,-0.2 2,-0.4 -0.936 17.5-136.7-103.0 122.2 79.9 68.4 1.0 28 26 A T E +C 21 0A 55 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.645 30.4 167.7 -84.5 128.2 80.0 65.2 -1.0 29 27 A L E -C 20 0A 2 -9,-2.6 -9,-2.9 -2,-0.4 2,-0.5 -0.980 35.9-126.1-136.7 147.5 78.9 62.0 0.8 30 28 A N E -C 19 0A 13 -2,-0.3 88,-2.9 -11,-0.2 89,-0.7 -0.869 34.2-165.4 -90.7 125.5 78.0 58.4 -0.3 31 29 A I E -Ce 18 119A 0 -13,-2.8 -13,-2.7 -2,-0.5 89,-0.3 -0.961 19.0-123.1-127.7 122.1 74.6 57.6 1.1 32 30 A L E -Ce 17 120A 13 87,-3.0 89,-3.6 -2,-0.5 2,-0.7 -0.386 24.0-130.3 -62.7 133.1 72.9 54.2 1.3 33 31 A V E + e 0 121A 2 -17,-3.2 2,-0.5 87,-0.2 -17,-0.4 -0.806 33.0 179.0 -92.6 113.3 69.6 54.0 -0.5 34 32 A D E > + e 0 122A 18 87,-2.4 89,-3.0 -2,-0.7 3,-0.9 -0.902 26.1 177.5-127.8 104.2 67.1 52.4 2.0 35 33 A T T 3 S+ 0 0 0 -2,-0.5 157,-0.5 1,-0.2 185,-0.2 0.431 82.5 67.2 -82.5 2.5 63.4 51.8 1.2 36 34 A G T 3 S+ 0 0 13 155,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.268 102.0 42.8-103.7 9.3 63.0 50.2 4.7 37 35 A S < - 0 0 31 -3,-0.9 87,-3.1 84,-0.2 86,-0.2 -0.932 61.4-148.3-149.7 169.6 63.6 53.4 6.8 38 36 A S + 0 0 2 90,-0.4 2,-0.4 -2,-0.3 100,-0.2 0.270 61.3 96.2-133.1 8.7 62.6 57.0 6.7 39 37 A N - 0 0 14 89,-0.1 83,-1.7 98,-0.1 2,-0.7 -0.836 61.0-141.6-101.8 141.2 65.4 59.1 8.2 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.5 81,-0.2 2,-0.4 -0.936 39.2 170.6 -92.8 114.5 68.1 60.9 6.3 41 39 A A E -Fg 120 102A 3 79,-2.3 79,-3.0 -2,-0.7 2,-0.3 -0.992 10.7-177.8-140.2 122.1 71.0 60.2 8.7 42 40 A V E -Fg 119 103A 0 60,-2.2 62,-3.5 -2,-0.4 77,-0.3 -0.928 35.8-100.2-128.7 143.4 74.7 60.9 8.1 43 41 A G E + g 0 104A 2 75,-3.2 11,-3.4 -2,-0.3 62,-0.1 -0.404 37.2 174.8 -56.0 130.2 78.0 60.4 10.0 44 42 A A + 0 0 17 60,-2.2 12,-0.2 9,-0.3 -1,-0.1 0.168 57.7 57.0-125.9 12.9 78.9 63.8 11.5 45 43 A A S S- 0 0 35 59,-0.3 2,-2.5 7,-0.1 9,-0.1 -0.954 95.8 -92.2-145.0 158.9 82.0 62.7 13.5 46 44 A P + 0 0 94 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.324 48.7 172.3 -81.0 65.4 85.3 61.1 12.7 47 45 A H > - 0 0 56 -2,-2.5 3,-2.3 1,-0.1 5,-0.1 -0.550 39.6-125.1 -65.5 129.6 84.4 57.4 13.2 48 46 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.691 105.9 59.8 -60.7 -25.7 87.5 55.5 12.0 49 47 A F T 3 S+ 0 0 75 64,-0.1 2,-0.4 2,-0.0 65,-0.4 0.539 89.6 94.3 -69.0 -15.2 85.4 53.3 9.5 50 48 A L < - 0 0 23 -3,-2.3 68,-0.1 1,-0.1 3,-0.1 -0.738 59.6-158.7 -95.1 132.7 84.2 56.4 7.7 51 49 A H S S- 0 0 120 -2,-0.4 2,-0.3 64,-0.2 -1,-0.1 0.778 82.5 -13.2 -65.6 -33.3 85.9 57.9 4.5 52 50 A R - 0 0 87 -22,-0.1 2,-0.3 -7,-0.1 -1,-0.2 -0.955 63.2-156.0-162.6 173.1 84.2 61.2 5.3 53 51 A Y - 0 0 71 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.984 35.0 -85.7-161.0 156.3 81.5 62.9 7.4 54 52 A Y - 0 0 2 -11,-3.4 2,-0.8 -2,-0.3 3,-0.1 -0.557 34.1-160.7 -72.4 119.1 79.2 65.9 7.5 55 53 A Q > - 0 0 61 -2,-0.4 3,-1.6 1,-0.2 4,-0.2 -0.864 7.1-174.5-106.1 95.2 81.0 68.8 9.1 56 54 A R G > S+ 0 0 47 -2,-0.8 3,-2.0 1,-0.3 6,-0.2 0.819 77.9 68.2 -59.7 -36.0 78.2 71.2 10.2 57 55 A Q G 3 S+ 0 0 146 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.724 98.2 53.9 -56.0 -24.3 80.6 73.9 11.2 58 56 A L G < S+ 0 0 97 -3,-1.6 2,-0.6 -33,-0.0 -1,-0.3 0.458 90.9 90.0 -90.1 -2.4 81.5 74.4 7.4 59 57 A S X - 0 0 12 -3,-2.0 3,-0.5 -4,-0.2 -36,-0.1 -0.862 50.9-170.9-107.2 119.6 77.9 74.9 6.3 60 58 A S T 3 S+ 0 0 102 -36,-2.5 -1,-0.1 -2,-0.6 -4,-0.0 0.743 90.1 52.1 -73.0 -23.8 76.4 78.4 6.1 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 25,-0.1 23,-0.1 0.543 81.4 120.0 -94.5 -4.8 72.9 77.0 5.4 62 60 A Y < - 0 0 52 -3,-0.5 2,-0.4 -6,-0.2 23,-0.2 -0.314 43.0-167.3 -61.5 138.0 72.9 74.6 8.3 63 61 A R E -H 84 0A 148 21,-2.5 21,-2.3 -2,-0.0 2,-0.3 -0.991 15.1-136.0-131.3 128.1 70.1 75.1 10.9 64 62 A D E -H 83 0A 65 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.595 9.3-166.1 -80.5 134.6 70.0 73.4 14.3 65 63 A L E - 0 0 82 17,-2.0 18,-0.2 -2,-0.3 -1,-0.1 0.457 33.3-134.0 -94.7 -4.9 66.6 72.0 15.4 66 64 A R E + 0 0 209 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.878 66.6 114.9 53.6 42.4 68.0 71.7 18.9 67 65 A K E -H 82 0A 94 15,-0.6 15,-2.8 2,-0.0 -2,-0.2 -0.995 53.4-146.4-139.0 142.3 66.6 68.2 19.3 68 66 A G E -H 81 0A 49 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.587 7.8-153.9 -98.6 165.2 68.4 64.9 19.7 69 67 A V E -H 80 0A 6 11,-2.4 11,-2.5 -2,-0.2 2,-0.4 -0.994 5.7-168.3-143.2 139.3 67.4 61.5 18.4 70 68 A Y E -H 79 0A 136 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 7.2-176.5-130.0 124.7 68.2 58.0 19.8 71 69 A V E +H 78 0A 12 7,-3.1 7,-2.4 -2,-0.4 2,-0.2 -0.854 5.1 179.5-132.3 96.7 67.6 54.9 17.7 72 70 A P E +H 77 0A 80 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.628 17.6 172.2 -78.6 152.6 68.1 51.4 19.0 73 71 A Y E > -H 76 0A 97 3,-2.9 3,-1.5 -2,-0.2 -2,-0.0 -0.930 46.6 -79.3-152.3 179.6 67.3 48.5 16.6 74 72 A T T 3 S+ 0 0 132 -2,-0.3 -1,-0.1 1,-0.3 3,-0.0 0.903 125.8 24.2 -45.0 -57.4 67.5 44.7 16.1 75 73 A Q T 3 S- 0 0 148 -3,-0.1 2,-0.3 34,-0.0 -1,-0.3 -0.120 130.5 -37.0-110.4 34.0 71.2 44.7 15.0 76 74 A G E < -H 73 0A 15 -3,-1.5 -3,-2.9 2,-0.0 2,-0.3 -0.976 57.7 -98.4 154.6-160.8 72.6 47.9 16.5 77 75 A K E -HI 72 108A 44 31,-2.4 31,-2.8 -2,-0.3 2,-0.3 -0.984 17.3-172.0-154.9 148.4 72.0 51.5 17.5 78 76 A W E -HI 71 107A 16 -7,-2.4 -7,-3.1 -2,-0.3 2,-0.3 -0.978 4.0-171.1-135.4 162.3 72.7 55.1 16.4 79 77 A E E +HI 70 106A 77 27,-2.4 26,-2.2 -2,-0.3 27,-1.4 -0.962 17.7 145.2-145.7 152.6 72.2 58.5 18.0 80 78 A G E -HI 69 104A 3 -11,-2.5 -11,-2.4 -2,-0.3 2,-0.5 -0.973 42.3 -83.8-174.5-175.0 72.4 62.0 16.6 81 79 A E E -HI 68 103A 83 22,-2.5 22,-2.8 -2,-0.3 -13,-0.2 -0.942 36.9-131.4-121.5 125.3 71.4 65.6 16.4 82 80 A L E +HI 67 102A 2 -15,-2.8 -17,-2.0 -2,-0.5 -15,-0.6 -0.528 42.6 131.1 -81.1 140.6 68.6 66.9 14.3 83 81 A G E -HI 64 101A 2 18,-1.6 18,-2.7 -19,-0.2 2,-0.3 -0.907 43.4-113.0-161.4-173.8 68.9 69.9 11.9 84 82 A T E +HI 63 100A 17 -21,-2.3 -21,-2.5 -2,-0.3 2,-0.3 -0.929 32.0 159.1-130.2 158.4 68.2 71.0 8.4 85 83 A D E - I 0 99A 0 14,-1.6 14,-2.3 -2,-0.3 2,-0.4 -0.965 47.1 -77.6-163.2 170.9 70.5 71.9 5.4 86 84 A L E - I 0 98A 51 -2,-0.3 -63,-1.8 12,-0.2 2,-0.4 -0.631 49.9-170.3 -79.6 131.5 70.5 72.2 1.7 87 85 A V E +DI 22 97A 1 10,-3.1 10,-2.4 -2,-0.4 2,-0.3 -0.959 10.4 171.4-127.9 138.8 70.7 68.8 -0.1 88 86 A S E -D 21 0A 26 -67,-2.2 -67,-2.7 -2,-0.4 8,-0.1 -0.924 27.3-139.1-139.4 169.4 71.3 67.8 -3.7 89 87 A I > - 0 0 9 6,-0.5 3,-1.5 4,-0.5 6,-0.2 -0.928 11.7-158.0-130.2 100.0 71.9 64.7 -5.8 90 88 A P T 3 S+ 0 0 58 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.846 96.2 40.5 -49.6 -43.6 74.5 65.3 -8.5 91 89 A H T 3 S+ 0 0 98 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.404 113.7 67.3-104.2 52.9 73.3 62.4 -10.6 92 90 A G S < S- 0 0 7 -3,-1.5 76,-0.0 -2,-0.3 -89,-0.0 -0.610 103.4 -34.1-141.6-158.3 69.7 63.1 -9.8 93 91 A P - 0 0 24 0, 0.0 2,-2.0 0, 0.0 -4,-0.5 -0.334 66.3-105.4 -69.0 156.0 67.3 65.9 -10.8 94 92 A N S S+ 0 0 170 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.507 81.7 108.5 -83.7 70.2 68.8 69.4 -11.0 95 93 A V - 0 0 43 -2,-2.0 -6,-0.5 -6,-0.2 2,-0.4 -0.945 55.5-146.1-145.0 160.6 67.4 70.7 -7.8 96 94 A T - 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