==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 19-APR-13 4K9H . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.R.JORDAN . 1109 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44577.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 739 66.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 54 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 328 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 3 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 . 118 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 120 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 7.2 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 9 0 0 0 3 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 . 4 15 12 4 8 12 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 . 1 3 0 6 0 0 0 0 0 0 0 0 3 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 -2 A S > 0 0 136 0, 0.0 3,-0.6 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0 -14.5 53.7 6.2 -3.4 2 -1 A F G >> + 0 0 49 1,-0.2 3,-2.5 2,-0.1 4,-0.9 0.317 360.0 103.5-105.0 1.4 54.4 3.0 -1.6 3 0 A V G 34 S+ 0 0 118 1,-0.3 3,-0.3 2,-0.2 -1,-0.2 0.773 78.1 69.8 -47.3 -30.5 53.2 0.1 -3.9 4 1 A E G <4 S+ 0 0 139 -3,-0.6 -1,-0.3 1,-0.2 -2,-0.1 0.707 101.2 44.0 -63.7 -20.3 56.9 -0.3 -4.6 5 2 A M T X4 S+ 0 0 11 -3,-2.5 3,-1.5 161,-0.0 162,-0.6 0.609 84.5 114.9-100.4 -14.6 57.5 -1.5 -1.0 6 3 A V T 3< S+ 0 0 49 -4,-0.9 160,-0.1 -3,-0.3 -3,-0.0 -0.263 86.7 9.5 -56.6 136.5 54.5 -3.8 -0.8 7 4 A D T 3 S+ 0 0 91 1,-0.1 -1,-0.3 157,-0.0 159,-0.2 0.766 83.4 136.8 67.8 27.2 55.6 -7.5 -0.5 8 5 A N < + 0 0 13 -3,-1.5 12,-0.5 84,-0.1 2,-0.4 0.372 51.4 83.0 -87.5 10.1 59.3 -6.6 0.1 9 6 A L E +A 165 0A 0 156,-2.1 156,-1.8 10,-0.1 2,-0.2 -0.944 49.1 164.8-121.3 142.7 59.6 -9.1 3.0 10 7 A R E +AB 164 18A 113 8,-1.9 8,-2.9 -2,-0.4 2,-0.3 -0.802 9.4 130.1-137.6 170.6 60.2 -12.9 3.0 11 8 A G E -AB 163 17A 6 152,-1.4 152,-2.9 -2,-0.2 2,-0.4 -0.964 44.4 -86.3 171.1-172.8 61.2 -15.6 5.5 12 9 A K > - 0 0 87 4,-0.5 3,-2.6 -2,-0.3 4,-0.1 -0.950 60.2 -75.1-118.6 139.2 60.7 -18.9 7.1 13 10 A S T 3 S- 0 0 52 -2,-0.4 3,-0.3 1,-0.3 2,-0.1 0.429 114.9 -6.4 23.9-114.1 58.5 -19.8 10.1 14 11 A G T 3 S+ 0 0 21 1,-0.2 -1,-0.3 -3,-0.0 211,-0.1 -0.375 110.8 97.3-105.6 50.3 60.1 -18.6 13.3 15 12 A Q S < S- 0 0 46 -3,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.070 91.3-105.8-121.7 18.0 63.3 -17.6 11.6 16 13 A G - 0 0 14 -3,-0.3 -4,-0.5 -4,-0.1 2,-0.4 0.031 31.3 -81.0 84.3 172.3 62.4 -13.9 11.3 17 14 A Y E -B 11 0A 7 17,-0.4 17,-2.4 205,-0.2 2,-0.3 -0.929 46.1-161.8-115.0 138.0 61.3 -11.7 8.4 18 15 A Y E -BC 10 33A 32 -8,-2.9 -8,-1.9 -2,-0.4 2,-0.3 -0.917 12.8-159.2-131.8 150.0 63.9 -10.2 6.0 19 16 A V E - C 0 32A 1 13,-2.1 13,-3.1 -2,-0.3 2,-0.4 -0.872 30.9-107.8-121.3 153.1 64.3 -7.4 3.5 20 17 A E E + C 0 31A 68 -12,-0.5 72,-0.3 -2,-0.3 2,-0.3 -0.679 42.9 173.1 -86.7 134.3 66.9 -7.1 0.6 21 18 A M E - C 0 30A 0 9,-2.9 9,-2.8 -2,-0.4 2,-0.4 -0.958 23.2-143.2-136.2 158.2 69.7 -4.5 1.1 22 19 A T E -DC 89 29A 25 67,-3.0 67,-2.9 -2,-0.3 2,-0.4 -0.979 15.5-167.7-120.1 140.5 72.9 -3.4 -0.6 23 20 A V E > -DC 88 28A 0 5,-2.3 5,-1.9 -2,-0.4 65,-0.2 -0.983 44.2 -6.1-127.6 136.7 76.1 -2.2 1.1 24 21 A G T 5S- 0 0 7 63,-2.9 4,-0.1 -2,-0.4 36,-0.1 -0.091 90.7 -41.7 83.1 177.2 79.2 -0.5 -0.2 25 22 A S T 5S+ 0 0 33 1,-0.2 36,-1.8 2,-0.1 37,-0.4 -0.996 129.8 33.5-125.6 122.9 80.5 0.4 -3.7 26 23 A P T 5S- 0 0 90 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.597 117.7-104.7 -62.8 147.0 80.1 -1.6 -5.9 27 24 A P T 5 - 0 0 91 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.146 32.5-159.4 -51.5 117.9 76.8 -2.8 -4.2 28 25 A Q E < -C 23 0A 23 -5,-1.9 -5,-2.3 -4,-0.1 2,-0.5 -0.881 16.1-134.8-100.1 136.3 76.9 -6.1 -2.4 29 26 A T E +C 22 0A 50 -2,-0.4 2,-0.3 -7,-0.2 -7,-0.2 -0.768 31.5 160.3-101.3 129.8 73.5 -7.7 -1.8 30 27 A L E -C 21 0A 1 -9,-2.8 -9,-2.9 -2,-0.5 2,-0.5 -0.982 37.0-123.1-142.5 154.5 72.4 -9.2 1.4 31 28 A N E -C 20 0A 16 -2,-0.3 88,-2.7 -11,-0.2 89,-0.9 -0.863 31.1-161.4 -98.8 129.8 69.2 -10.2 3.1 32 29 A I E -Ce 19 120A 0 -13,-3.1 -13,-2.1 -2,-0.5 89,-0.3 -0.922 17.4-126.4-123.1 122.0 68.7 -8.5 6.4 33 30 A L E -Ce 18 121A 14 87,-2.3 89,-2.8 -2,-0.5 2,-0.5 -0.398 27.1-131.0 -66.5 137.5 66.4 -9.5 9.3 34 31 A V E - e 0 122A 2 -17,-2.4 2,-0.5 87,-0.2 -17,-0.4 -0.854 29.7-177.6 -97.8 123.4 64.1 -6.6 10.3 35 32 A D E > - e 0 123A 9 87,-2.5 89,-2.4 -2,-0.5 3,-1.0 -0.884 25.5-179.2-138.4 101.1 64.1 -6.1 14.1 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.4 1,-0.2 184,-0.2 0.477 82.3 67.3 -73.7 -3.5 62.1 -3.6 16.0 37 34 A G T 3 S+ 0 0 11 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.285 101.3 39.7-104.0 10.6 63.6 -4.8 19.3 38 35 A S < - 0 0 10 -3,-1.0 87,-3.1 84,-0.2 92,-0.1 -0.839 60.2-145.7-144.4-176.9 67.2 -3.7 18.7 39 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.324 60.5 100.8-142.7 8.5 69.1 -0.8 17.3 40 37 A N - 0 0 4 89,-0.1 83,-0.7 98,-0.1 2,-0.7 -0.831 56.2-146.0 -99.6 132.2 72.3 -2.1 15.7 41 38 A F E +F 122 0A 7 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.851 36.8 165.1 -88.1 120.7 72.8 -2.6 12.0 42 39 A A E -Fg 121 103A 0 79,-2.5 79,-3.1 -2,-0.7 2,-0.3 -1.000 18.6-170.4-146.7 148.1 75.1 -5.6 11.7 43 40 A V E -Fg 120 104A 0 60,-2.5 62,-2.9 -2,-0.3 77,-0.3 -0.967 35.1-100.0-142.3 141.0 76.2 -8.1 9.0 44 41 A G E + g 0 105A 2 75,-3.4 11,-2.6 -2,-0.3 62,-0.1 -0.348 41.2 171.4 -53.6 130.9 78.1 -11.3 8.6 45 42 A A + 0 0 10 60,-1.7 12,-0.2 9,-0.2 -1,-0.1 0.160 55.0 39.9-136.0 23.1 81.5 -10.3 7.4 46 43 A A S S- 0 0 33 59,-0.1 -1,-0.2 10,-0.1 9,-0.1 -0.957 98.2 -61.4-163.5 154.3 83.5 -13.5 7.6 47 44 A P + 0 0 103 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.049 52.8 162.1 -39.0 139.3 83.0 -17.3 6.8 48 45 A H > - 0 0 58 3,-0.4 3,-1.1 -4,-0.1 59,-0.0 -0.915 43.4-126.2-162.7 139.5 80.4 -19.2 8.7 49 46 A P T 3 S+ 0 0 115 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.543 111.0 50.4 -70.5 -9.2 78.8 -22.5 7.8 50 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 65,-0.0 65,-0.4 0.477 97.4 82.8-102.4 -8.1 75.3 -21.1 8.1 51 48 A L < - 0 0 22 -3,-1.1 -3,-0.4 1,-0.1 3,-0.1 -0.826 48.4-178.7 -95.3 130.0 76.1 -18.2 5.8 52 49 A H S S+ 0 0 127 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.626 78.7 21.0 -94.9 -9.7 76.0 -18.6 2.0 53 50 A R - 0 0 87 65,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.962 69.4-178.9-152.1 155.6 77.1 -15.0 1.4 54 51 A Y - 0 0 79 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.967 33.9 -88.1-158.4 169.0 78.8 -12.3 3.5 55 52 A Y - 0 0 2 -11,-2.6 2,-0.7 -2,-0.3 -12,-0.0 -0.787 32.1-159.8 -92.7 132.0 80.0 -8.7 3.5 56 53 A Q > - 0 0 62 -2,-0.5 3,-0.7 1,-0.1 -10,-0.1 -0.874 9.0-174.8-117.6 97.8 83.5 -8.1 2.2 57 54 A R G > S+ 0 0 45 -2,-0.7 3,-1.7 1,-0.2 6,-0.3 0.837 76.3 68.4 -64.0 -38.3 85.0 -4.8 3.3 58 55 A Q G 3 S+ 0 0 156 1,-0.3 -1,-0.2 3,-0.0 5,-0.1 0.856 101.1 49.2 -45.6 -45.3 88.2 -5.0 1.2 59 56 A L G < S+ 0 0 84 -3,-0.7 2,-0.5 2,-0.0 -1,-0.3 0.073 89.4 89.0-100.5 24.7 86.3 -4.6 -2.1 60 57 A S X - 0 0 8 -3,-1.7 3,-1.1 1,-0.1 -36,-0.1 -0.976 55.7-164.7-116.4 121.1 84.2 -1.6 -1.2 61 58 A S T 3 S+ 0 0 105 -36,-1.8 -1,-0.1 -2,-0.5 -2,-0.0 0.526 89.5 57.7 -77.5 -14.2 85.9 1.6 -2.0 62 59 A T T 3 S+ 0 0 28 -37,-0.4 -1,-0.3 25,-0.1 -38,-0.1 0.493 80.2 118.4 -97.5 -2.5 83.4 3.5 0.2 63 60 A Y < - 0 0 53 -3,-1.1 2,-0.3 -6,-0.3 23,-0.2 -0.192 42.6-167.9 -54.6 148.5 84.2 1.5 3.5 64 61 A R E -H 85 0A 150 21,-1.4 21,-1.7 0, 0.0 2,-0.1 -0.905 15.8-138.5-139.9 119.1 85.6 3.3 6.5 65 62 A D E -H 84 0A 78 -2,-0.3 19,-0.3 19,-0.2 18,-0.0 -0.456 9.9-167.9 -63.9 139.1 87.1 1.6 9.6 66 63 A L E - 0 0 68 17,-1.7 18,-0.2 2,-0.2 -1,-0.1 0.357 32.8-133.0-106.8 -4.7 86.0 3.2 12.9 67 64 A R E + 0 0 206 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.932 66.3 110.2 55.6 57.7 88.7 1.2 14.8 68 65 A K E - 0 0 115 15,-0.3 15,-2.7 2,-0.0 -2,-0.2 -0.936 57.3-138.1-166.6 128.4 86.3 0.0 17.6 69 66 A G E -H 82 0A 52 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.276 18.0-164.6 -86.9 175.1 84.9 -3.3 18.5 70 67 A V E -H 81 0A 12 11,-1.6 11,-2.6 -2,-0.1 2,-0.3 -0.959 7.7-159.1-163.1 148.8 81.4 -3.9 19.6 71 68 A Y E -H 80 0A 102 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.995 6.8-175.6-139.8 138.0 79.4 -6.7 21.3 72 69 A V E -H 79 0A 10 7,-2.5 7,-1.6 -2,-0.3 2,-0.5 -0.958 3.2-170.4-138.3 118.8 75.6 -7.4 21.3 73 70 A P E -H 78 0A 46 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.930 9.2-170.3-110.0 133.0 73.8 -10.1 23.2 74 71 A Y - 0 0 56 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 -0.391 46.2 -92.4-104.6-179.1 70.1 -10.9 22.6 75 72 A T S S+ 0 0 99 1,-0.3 2,-0.4 -2,-0.1 -1,-0.1 0.934 125.5 26.5 -59.0 -39.0 67.6 -13.0 24.4 76 73 A Q S S- 0 0 144 1,-0.0 -1,-0.3 35,-0.0 -2,-0.1 -0.987 124.9 -4.5-125.0 127.7 68.8 -15.6 21.9 77 74 A G - 0 0 13 -2,-0.4 -3,-2.8 -3,-0.2 2,-0.3 0.126 57.5-147.9 81.7 164.9 72.3 -15.4 20.3 78 75 A K E -HI 73 109A 90 31,-1.4 31,-2.2 -5,-0.2 2,-0.3 -0.974 10.1-173.0-164.4 158.0 75.1 -13.0 20.5 79 76 A W E -HI 72 108A 3 -7,-1.6 -7,-2.5 -2,-0.3 2,-0.3 -0.984 9.4-153.0-154.8 161.0 77.9 -11.7 18.4 80 77 A E E +HI 71 107A 94 27,-2.2 26,-1.7 -2,-0.3 27,-1.6 -0.942 29.7 128.2-129.9 153.9 81.0 -9.5 18.4 81 78 A G E -HI 70 105A 5 -11,-2.6 -11,-1.6 -2,-0.3 2,-0.4 -0.946 46.1 -61.5-173.9-153.0 82.7 -7.5 15.7 82 79 A E E -HI 69 104A 78 22,-2.5 22,-3.2 -2,-0.3 -13,-0.2 -0.933 38.4-132.8-124.7 130.4 84.2 -4.4 14.2 83 80 A L E + I 0 103A 0 -15,-2.7 -17,-1.7 -2,-0.4 -16,-0.6 -0.432 36.2 135.0 -82.1 154.6 82.6 -1.1 13.4 84 81 A G E -HI 65 102A 1 18,-1.0 18,-2.9 -19,-0.3 2,-0.3 -0.924 41.9-110.8-171.8-179.4 82.8 1.0 10.3 85 82 A T E +HI 64 101A 18 -21,-1.7 -21,-1.4 -2,-0.3 2,-0.3 -0.928 34.4 160.7-122.8 156.4 80.5 3.1 8.0 86 83 A D E - I 0 100A 0 14,-1.6 14,-2.1 -2,-0.3 2,-0.4 -0.956 44.2 -82.7-161.9 175.5 79.5 2.4 4.4 87 84 A L E - I 0 99A 47 -2,-0.3 -63,-2.9 12,-0.2 2,-0.4 -0.668 49.1-172.6 -91.5 135.9 76.9 3.4 1.8 88 85 A V E -DI 23 98A 0 10,-3.5 10,-1.8 -2,-0.4 2,-0.3 -0.989 10.8-179.4-136.1 137.7 73.7 1.4 2.0 89 86 A S E -D 22 0A 25 -67,-2.9 -67,-3.0 -2,-0.4 8,-0.1 -0.907 25.0-141.1-127.6 164.1 70.5 1.0 0.0 90 87 A I > - 0 0 10 4,-0.4 3,-1.0 6,-0.4 6,-0.2 -0.936 16.2-158.5-116.4 101.1 67.2 -0.8 0.1 91 88 A P T 3 S+ 0 0 54 0, 0.0 2,-0.9 0, 0.0 -1,-0.2 0.880 93.5 37.3 -47.9 -56.1 66.4 -1.9 -3.5 92 89 A H T 3 S+ 0 0 98 -72,-0.3 -72,-0.1 -84,-0.1 -84,-0.1 -0.520 114.5 71.1 -93.3 62.4 62.6 -2.4 -2.9 93 90 A G S < S- 0 0 5 -3,-1.0 2,-0.1 -2,-0.9 75,-0.0 -0.581 102.4 -33.9-144.6-155.3 62.5 0.6 -0.6 94 91 A P - 0 0 28 0, 0.0 2,-2.4 0, 0.0 -4,-0.4 -0.454 65.8-105.7 -74.7 155.6 62.8 4.3 -1.1 95 92 A N S S+ 0 0 171 -2,-0.1 2,-0.3 -6,-0.1 -3,-0.0 -0.511 80.7 108.0 -81.6 76.4 65.1 5.5 -3.9 96 93 A V - 0 0 45 -2,-2.4 -6,-0.4 -6,-0.2 2,-0.4 -0.980 55.1-143.8-150.0 162.0 67.9 6.7 -1.7 97 94 A T - 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