==== 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 18-APR-13 4K8S . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR S.R.JORDAN . 1113 9 9 0 9 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 755 67.8 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 . 334 30.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 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 . 129 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 122 11.0 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 8 0 0 0 3 0 0 0 0 0 2 1 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 10 11 3 0 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 0 111 0, 0.0 3,-1.3 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0-118.6 53.7 6.0 -3.7 2 -1 A F G >> + 0 0 57 1,-0.3 3,-2.1 2,-0.1 4,-0.6 0.630 360.0 82.4 -76.9 -10.9 53.3 3.1 -1.2 3 0 A V G >4 S+ 0 0 109 1,-0.3 3,-1.2 2,-0.2 -1,-0.3 0.813 80.1 68.1 -59.5 -30.5 52.3 0.4 -3.6 4 1 A E G <4 S+ 0 0 97 -3,-1.3 -1,-0.3 1,-0.3 -2,-0.1 0.617 103.7 45.5 -61.1 -17.2 56.0 -0.1 -4.4 5 2 A M G X4 S+ 0 0 4 -3,-2.1 3,-1.3 -4,-0.1 162,-0.6 0.503 82.7 113.9-104.5 -9.9 56.4 -1.4 -0.9 6 3 A V T << S+ 0 0 49 -3,-1.2 160,-0.1 -4,-0.6 -3,-0.0 -0.340 86.8 11.8 -66.3 145.1 53.4 -3.7 -0.7 7 4 A D T 3 S+ 0 0 95 1,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.749 84.7 134.5 59.9 27.0 54.4 -7.4 -0.4 8 5 A N < + 0 0 14 -3,-1.3 12,-0.5 84,-0.1 2,-0.4 0.224 49.6 79.5 -92.2 14.5 58.1 -6.6 0.3 9 6 A L E +A 165 0A 0 156,-2.0 156,-1.7 10,-0.1 2,-0.3 -0.980 51.3 172.9-124.7 143.5 58.5 -9.0 3.2 10 7 A R E +AB 164 18A 104 8,-1.6 8,-2.5 -2,-0.4 2,-0.3 -0.808 10.7 152.4-139.0 172.5 59.0 -12.8 3.1 11 8 A G E -AB 163 17A 9 152,-1.2 152,-2.6 -2,-0.3 2,-0.4 -0.979 41.4-107.0 173.6 166.9 59.7 -15.4 5.8 12 9 A K > - 0 0 98 4,-0.8 3,-2.2 -2,-0.3 4,-0.1 -0.967 58.6 -88.6-115.1 136.5 59.6 -18.9 7.2 13 10 A S T 3 S+ 0 0 42 -2,-0.4 212,-0.0 1,-0.3 146,-0.0 -0.142 110.3 4.2 -46.0 129.9 57.2 -19.5 10.1 14 11 A G T 3 S+ 0 0 32 1,-0.1 -1,-0.3 211,-0.1 211,-0.1 0.531 113.0 85.7 76.0 5.7 58.8 -18.7 13.5 15 12 A Q S < S- 0 0 48 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.045 96.6-104.6-124.4 18.0 62.1 -17.4 11.9 16 13 A G - 0 0 13 -4,-0.1 -4,-0.8 -5,-0.1 2,-0.4 0.132 29.0 -83.6 85.2 168.5 61.1 -13.8 11.3 17 14 A Y E -B 11 0A 11 17,-0.4 17,-2.4 205,-0.3 2,-0.3 -0.882 44.1-166.4-109.1 141.9 60.1 -11.6 8.4 18 15 A Y E -BC 10 33A 24 -8,-2.5 -8,-1.6 -2,-0.4 2,-0.3 -0.921 11.1-153.2-133.4 158.3 62.8 -10.0 6.3 19 16 A V E - C 0 32A 2 13,-2.4 13,-3.1 -2,-0.3 2,-0.4 -0.920 29.2-107.4-128.2 149.5 63.1 -7.3 3.6 20 17 A E E + C 0 31A 72 -12,-0.5 2,-0.3 -2,-0.3 72,-0.3 -0.650 44.5 165.5 -79.9 133.2 65.6 -6.9 0.9 21 18 A M E - C 0 30A 1 9,-2.8 9,-2.4 -2,-0.4 2,-0.4 -0.913 24.9-140.3-134.5 167.2 68.2 -4.2 1.3 22 19 A T E -DC 89 29A 16 67,-2.7 67,-2.8 -2,-0.3 2,-0.3 -0.976 13.5-167.8-125.6 148.9 71.5 -3.3 -0.3 23 20 A V E > +DC 88 28A 1 5,-2.1 5,-2.2 -2,-0.4 65,-0.2 -0.969 47.5 5.5-132.3 148.6 74.6 -1.9 1.4 24 21 A G T 5S- 0 0 6 63,-2.7 4,-0.3 -2,-0.3 36,-0.1 0.192 89.1 -51.6 68.0 168.5 77.8 -0.4 -0.1 25 22 A S T 5S+ 0 0 35 1,-0.2 36,-2.0 2,-0.2 37,-0.4 -0.990 126.4 38.1-125.4 120.2 78.8 0.6 -3.6 26 23 A P T 5S- 0 0 92 0, 0.0 -1,-0.2 0, 0.0 -3,-0.1 0.449 119.6-101.2 -73.1 145.8 78.5 -1.4 -5.8 27 24 A P T 5 - 0 0 93 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.029 34.8-160.0 -43.3 119.0 75.3 -2.6 -4.2 28 25 A Q E < -C 23 0A 32 -5,-2.2 -5,-2.1 -4,-0.3 2,-0.4 -0.923 15.9-137.7-101.9 137.5 75.5 -5.8 -2.2 29 26 A T E +C 22 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.743 29.8 158.4-107.0 131.6 72.2 -7.5 -1.6 30 27 A L E -C 21 0A 2 -9,-2.4 -9,-2.8 -2,-0.4 2,-0.5 -0.992 39.6-119.2-149.3 150.2 71.0 -9.1 1.6 31 28 A N E -C 20 0A 14 -2,-0.3 88,-2.8 -11,-0.2 89,-1.0 -0.825 33.7-161.0 -90.1 123.2 67.8 -10.2 3.3 32 29 A I E -Ce 19 120A 0 -13,-3.1 -13,-2.4 -2,-0.5 89,-0.3 -0.931 17.1-125.5-120.5 114.5 67.4 -8.3 6.5 33 30 A L E -Ce 18 121A 17 87,-2.4 89,-2.7 -2,-0.6 2,-0.7 -0.265 25.0-132.1 -46.6 129.1 65.2 -9.4 9.4 34 31 A V E - e 0 122A 2 -17,-2.4 2,-0.5 87,-0.2 -17,-0.4 -0.892 31.3-179.3 -97.9 116.1 62.8 -6.5 10.3 35 32 A D E > + e 0 123A 8 87,-2.3 89,-3.2 -2,-0.7 3,-1.1 -0.898 26.6 176.7-129.2 97.2 62.9 -6.2 14.1 36 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.1 0.562 81.6 69.8 -73.5 -3.9 60.9 -3.6 16.0 37 34 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.224 102.5 32.2 -97.6 12.0 62.3 -5.1 19.3 38 35 A S < - 0 0 12 -3,-1.1 87,-3.7 84,-0.2 86,-0.3 -0.884 63.4-139.4-154.7-173.6 65.9 -3.9 18.9 39 36 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.305 61.0 96.3-146.9 5.7 67.9 -1.0 17.5 40 37 A N - 0 0 3 89,-0.1 83,-1.3 98,-0.1 2,-0.6 -0.865 57.5-142.0 -99.4 143.7 71.0 -2.1 15.7 41 38 A F E +F 122 0A 7 -2,-0.4 62,-3.0 81,-0.3 2,-0.3 -0.923 36.6 168.0 -95.1 118.2 71.5 -2.6 12.1 42 39 A A E -Fg 121 103A 0 79,-2.6 79,-2.5 -2,-0.6 2,-0.3 -0.964 16.3-171.0-140.2 152.8 73.8 -5.6 11.8 43 40 A V E -Fg 120 104A 0 60,-2.4 62,-2.8 -2,-0.3 77,-0.3 -0.998 35.3-101.2-152.5 128.8 74.9 -7.9 9.0 44 41 A G E + g 0 105A 1 75,-3.3 11,-2.9 -2,-0.3 62,-0.1 -0.313 39.5 177.0 -46.1 128.8 76.8 -11.1 8.6 45 42 A A + 0 0 9 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 0.158 57.5 29.5-130.4 20.1 80.3 -10.0 7.5 46 43 A A S S- 0 0 34 59,-0.2 -1,-0.2 7,-0.1 9,-0.1 -0.955 99.3 -59.4-174.3 158.1 82.2 -13.3 7.3 47 44 A P + 0 0 107 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.090 48.9 167.3 -57.5 144.3 81.5 -17.0 6.7 48 45 A H > - 0 0 54 3,-0.2 3,-1.4 -4,-0.1 59,-0.0 -0.946 44.9-117.1-152.4 140.3 79.2 -18.9 8.8 49 46 A P T 3 S+ 0 0 120 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.608 115.8 45.0 -55.9 -18.5 77.7 -22.4 8.0 50 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.3 65,-0.0 67,-0.3 0.452 97.7 83.5-105.7 -9.6 74.2 -21.0 7.9 51 48 A L < + 0 0 18 -3,-1.4 -3,-0.2 1,-0.1 3,-0.1 -0.708 46.5 178.9 -81.4 145.3 75.0 -17.9 5.8 52 49 A H S S+ 0 0 129 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.233 76.9 27.0-119.2 12.2 75.1 -18.4 2.1 53 50 A R + 0 0 71 -7,-0.1 -1,-0.3 65,-0.1 2,-0.3 -0.961 68.5 175.3-159.5 152.6 75.9 -14.7 1.5 54 51 A Y - 0 0 66 -2,-0.3 2,-0.8 -3,-0.1 -9,-0.2 -0.978 41.3 -84.2-158.3 163.4 77.5 -12.0 3.6 55 52 A Y - 0 0 2 -11,-2.9 2,-1.1 -2,-0.3 3,-0.1 -0.679 34.7-164.6 -74.9 107.8 78.7 -8.4 3.5 56 53 A Q > - 0 0 67 -2,-0.8 3,-1.2 1,-0.2 -10,-0.1 -0.769 8.8-179.4 -89.1 90.1 82.2 -8.3 1.9 57 54 A R G > S+ 0 0 40 -2,-1.1 3,-1.4 1,-0.3 6,-0.2 0.655 70.9 76.0 -75.2 -13.6 83.3 -4.8 2.9 58 55 A Q G 3 S+ 0 0 141 1,-0.2 -1,-0.3 -3,-0.1 5,-0.1 0.911 95.8 54.2 -53.2 -40.9 86.6 -5.1 1.1 59 56 A L G < S+ 0 0 97 -3,-1.2 2,-0.5 2,-0.0 -1,-0.2 0.234 89.2 90.5 -81.8 9.4 84.6 -4.5 -2.1 60 57 A S X - 0 0 10 -3,-1.4 3,-1.0 1,-0.1 -36,-0.1 -0.940 52.6-166.0-119.9 123.5 82.8 -1.3 -1.1 61 58 A S T 3 S+ 0 0 108 -36,-2.0 -1,-0.1 -2,-0.5 -2,-0.0 0.517 93.1 55.7 -79.6 -9.8 84.3 2.1 -1.9 62 59 A T T 3 S+ 0 0 23 -37,-0.4 -1,-0.3 25,-0.1 23,-0.1 0.437 79.6 121.5 -99.4 -6.6 81.9 3.7 0.5 63 60 A Y < - 0 0 54 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.338 39.4-174.9 -59.1 136.7 82.9 1.6 3.4 64 61 A R E -H 85 0A 147 21,-2.1 21,-2.5 -2,-0.0 2,-0.2 -0.969 17.0-141.4-133.6 118.3 84.2 3.5 6.4 65 62 A D E -H 84 0A 71 -2,-0.4 19,-0.3 19,-0.2 17,-0.0 -0.526 8.6-166.5 -70.4 144.6 85.6 1.8 9.5 66 63 A L E - 0 0 65 17,-2.0 18,-0.2 2,-0.2 -1,-0.1 0.306 32.4-134.3-107.1 -1.6 84.7 3.4 12.8 67 64 A R E + 0 0 211 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.531 66.2 115.2 59.4 14.6 87.3 1.2 14.6 68 65 A K E - 0 0 120 15,-0.4 15,-2.3 2,-0.0 -2,-0.2 -0.727 56.5-139.3-105.6 160.3 85.0 0.3 17.4 69 66 A G E -H 82 0A 50 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.618 19.0-165.8-108.8 170.2 83.6 -3.1 18.4 70 67 A V E -H 81 0A 13 11,-1.7 11,-2.5 -2,-0.2 2,-0.3 -0.990 9.0-160.4-162.7 152.1 80.1 -3.9 19.5 71 68 A Y E -H 80 0A 100 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.994 4.7-175.2-142.0 143.3 78.0 -6.6 21.1 72 69 A V E -H 79 0A 10 7,-2.3 7,-1.8 -2,-0.3 2,-0.5 -0.943 6.4-164.0-147.3 119.0 74.3 -7.5 21.3 73 70 A P E -H 78 0A 46 0, 0.0 5,-0.2 0, 0.0 2,-0.1 -0.881 10.5-171.7 -98.1 127.0 72.5 -10.2 23.2 74 71 A Y - 0 0 56 3,-3.1 3,-0.2 -2,-0.5 -36,-0.0 -0.272 50.6 -73.0 -99.6-167.8 68.9 -11.1 22.3 75 72 A T S S- 0 0 91 1,-0.3 2,-0.4 -2,-0.1 3,-0.1 0.886 124.2 -2.6 -60.0 -50.7 66.6 -13.4 24.2 76 73 A Q S S+ 0 0 151 34,-0.1 -1,-0.3 1,-0.0 34,-0.0 -0.918 127.7 34.6-125.7 148.2 68.5 -16.4 23.0 77 74 A G - 0 0 5 -2,-0.4 -3,-3.1 -3,-0.2 2,-0.3 0.246 56.6-173.8 88.8 150.2 71.3 -15.7 20.7 78 75 A K E -HI 73 109A 78 31,-1.5 31,-2.5 -5,-0.2 2,-0.3 -0.977 6.2-157.9-170.3 164.6 73.9 -13.0 20.2 79 76 A W E -HI 72 108A 2 -7,-1.8 -7,-2.3 -2,-0.3 2,-0.3 -0.969 4.9-150.8-147.9 164.1 76.7 -11.7 18.1 80 77 A E E +HI 71 107A 100 27,-2.7 27,-2.0 -2,-0.3 26,-1.8 -0.967 29.1 132.4-131.2 155.9 79.7 -9.4 18.1 81 78 A G E -HI 70 105A 6 -11,-2.5 -11,-1.7 -2,-0.3 2,-0.4 -0.936 45.8 -59.2-171.3-156.7 81.3 -7.4 15.5 82 79 A E E -HI 69 104A 81 22,-2.4 22,-3.6 -2,-0.3 2,-0.3 -0.887 39.9-138.1-113.2 127.7 82.9 -4.4 13.9 83 80 A L E + I 0 103A 1 -15,-2.3 -17,-2.0 -2,-0.4 -16,-0.5 -0.673 39.0 129.6 -84.0 142.9 81.2 -1.0 13.5 84 81 A G E -HI 65 102A 1 18,-1.4 18,-2.6 -2,-0.3 2,-0.3 -0.877 44.4-105.4-162.3-167.9 81.5 1.2 10.5 85 82 A T E +HI 64 101A 15 -21,-2.5 -21,-2.1 -2,-0.2 2,-0.3 -0.957 34.8 153.3-134.1 157.4 79.3 3.1 8.0 86 83 A D E - I 0 100A 0 14,-1.4 14,-1.8 -2,-0.3 2,-0.4 -0.904 46.4 -75.2-165.2-178.2 78.2 2.5 4.4 87 84 A L E - I 0 99A 52 -2,-0.3 -63,-2.7 12,-0.2 2,-0.4 -0.806 47.2-172.4-102.5 136.5 75.5 3.4 2.0 88 85 A V E +DI 23 98A 1 10,-2.7 10,-2.3 -2,-0.4 2,-0.3 -0.966 10.5 169.7-131.4 145.1 72.2 1.6 2.3 89 86 A S E -DI 22 97A 28 -67,-2.8 -67,-2.7 -2,-0.4 8,-0.1 -0.955 29.4-133.0-146.3 168.6 69.0 1.3 0.4 90 87 A I > - 0 0 9 6,-0.5 3,-1.1 4,-0.5 6,-0.2 -0.932 14.8-158.4-122.4 101.4 65.8 -0.7 0.2 91 88 A P T 3 S+ 0 0 59 0, 0.0 2,-1.3 0, 0.0 -1,-0.2 0.910 96.9 35.6 -45.0 -63.7 65.0 -1.8 -3.4 92 89 A H T 3 S+ 0 0 106 -72,-0.3 -84,-0.1 -84,-0.1 3,-0.1 -0.479 116.1 72.6 -86.3 61.5 61.2 -2.2 -2.7 93 90 A G S < S- 0 0 3 -2,-1.3 75,-0.1 -3,-1.1 -87,-0.0 -0.719 101.5 -31.8-150.6-164.0 61.2 0.7 -0.3 94 91 A P - 0 0 18 0, 0.0 2,-1.9 0, 0.0 -4,-0.5 -0.279 68.1-106.7 -64.6 160.0 61.4 4.5 -0.7 95 92 A N S S+ 0 0 154 -6,-0.1 2,-0.3 -3,-0.1 -3,-0.0 -0.587 81.6 102.4 -91.4 76.8 63.5 5.5 -3.6 96 93 A V - 0 0 50 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.994 57.1-138.4-159.6 160.7 66.5 6.8 -1.6 97 94 A T E - I 0 89A 86 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.991 22.3-177.5-135.4 127.4 70.0 6.1 -0.3 98 95 A V E - 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