==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 13-JUN-13 4L7H . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR M.P.HUESTIS,W.LIU,M.VOLGRAF,H.E.PURKEY,W.WANG,C.YU,P.WU,D.SM . 374 3 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16513.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 255 68.2 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 . 115 30.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 43 11.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 26 7.0 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 . 3 3 4 2 2 5 1 0 0 0 0 1 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,-1.9 0, 0.0 4,-0.8 0.000 360.0 360.0 360.0 -11.2 14.5 -3.6 -10.8 2 0 A V G >4 + 0 0 123 1,-0.3 3,-0.6 2,-0.2 174,-0.0 0.831 360.0 55.5 -49.6 -38.7 11.0 -2.5 -11.9 3 1 A E G 34 S+ 0 0 150 1,-0.2 -1,-0.3 89,-0.1 0, 0.0 0.677 105.7 52.6 -72.9 -17.3 9.4 -5.7 -10.4 4 2 A M G X4 S+ 0 0 18 -3,-1.9 3,-1.4 165,-0.0 166,-0.6 0.603 80.6 111.2 -93.1 -12.7 11.0 -4.9 -7.0 5 3 A V T << S+ 0 0 58 -4,-0.8 164,-0.1 -3,-0.6 -3,-0.0 -0.390 88.9 7.5 -65.6 135.7 9.7 -1.3 -6.7 6 4 A D T 3 S+ 0 0 83 149,-0.1 -1,-0.3 1,-0.1 163,-0.2 0.775 83.0 137.4 64.6 30.8 7.0 -1.0 -3.9 7 5 A N < + 0 0 18 -3,-1.4 12,-0.6 84,-0.1 2,-0.4 0.425 51.6 81.4 -86.4 4.2 7.5 -4.5 -2.7 8 6 A L E +AB 18 168A 0 160,-2.4 160,-1.3 10,-0.1 2,-0.3 -0.890 50.4 166.4-111.7 145.9 7.3 -3.4 0.9 9 7 A R E +AB 17 167A 110 8,-2.0 8,-3.7 -2,-0.4 2,-0.3 -0.911 8.0 141.3-142.5 165.4 4.3 -2.6 3.1 10 8 A G E -AB 16 166A 2 156,-1.2 156,-2.6 -2,-0.3 2,-0.4 -0.970 44.8 -92.8 176.8 178.0 3.7 -2.0 6.9 11 9 A K E > - B 0 165A 35 4,-0.7 3,-2.6 -2,-0.3 4,-0.3 -0.909 57.0 -86.0-111.2 144.3 1.9 -0.1 9.5 12 10 A S T 3 S+ 0 0 10 152,-2.7 216,-0.0 -2,-0.4 151,-0.0 -0.225 114.6 5.5 -50.2 122.2 3.4 3.0 11.1 13 11 A G T 3 S+ 0 0 28 215,-0.1 -1,-0.3 1,-0.1 215,-0.2 0.450 114.0 85.0 85.9 -0.4 5.6 2.0 14.0 14 12 A Q S < S- 0 0 36 -3,-2.6 -2,-0.2 1,-0.2 98,-0.1 0.260 94.7-106.4-120.5 10.1 5.3 -1.8 13.3 15 13 A G - 0 0 12 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.091 30.4 -78.8 90.5 161.7 8.0 -2.3 10.7 16 14 A Y E -A 10 0A 9 209,-0.4 17,-2.9 17,-0.4 2,-0.3 -0.859 44.6-164.9-100.1 132.5 8.2 -2.8 6.9 17 15 A Y E -AC 9 32A 27 -8,-3.7 -8,-2.0 -2,-0.4 2,-0.3 -0.875 10.2-153.9-120.3 152.8 7.5 -6.3 5.6 18 16 A V E -AC 8 31A 2 13,-2.8 13,-3.2 -2,-0.3 2,-0.4 -0.901 28.5-110.9-116.1 148.1 8.2 -8.1 2.3 19 17 A E E + C 0 30A 72 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.656 42.9 171.4 -78.9 133.2 6.2 -11.1 0.9 20 18 A M E - C 0 29A 0 9,-2.9 9,-2.6 -2,-0.4 2,-0.4 -0.911 25.2-138.1-133.3 161.3 8.1 -14.4 0.8 21 19 A T E -DC 88 28A 21 67,-2.3 67,-2.0 -2,-0.3 2,-0.4 -0.965 16.3-166.5-118.6 144.0 7.3 -18.0 0.1 22 20 A V E > -DC 87 27A 0 5,-2.0 5,-2.3 -2,-0.4 65,-0.2 -0.995 46.7 -2.9-129.0 135.3 8.6 -20.9 2.1 23 21 A G T 5S- 0 0 7 63,-2.5 36,-0.1 -2,-0.4 4,-0.1 -0.133 90.2 -42.3 87.2-179.7 8.6 -24.6 1.2 24 22 A S T 5S+ 0 0 30 2,-0.1 36,-3.0 1,-0.1 37,-0.3 -0.980 131.2 30.9-135.2 115.4 7.1 -26.7 -1.6 25 23 A P T 5S- 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -3,-0.1 0.619 120.7-102.6 -68.5 159.5 4.4 -26.0 -2.4 26 24 A P T 5 - 0 0 87 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.317 29.6-152.6 -59.3 128.5 5.1 -22.4 -1.6 27 25 A Q E < -C 22 0A 29 -5,-2.3 -5,-2.0 -4,-0.1 2,-0.4 -0.915 18.1-133.4 -98.9 124.8 3.6 -21.0 1.7 28 26 A T E +C 21 0A 59 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.638 34.9 161.9 -84.0 128.3 3.0 -17.3 1.6 29 27 A L E -C 20 0A 2 -9,-2.6 -9,-2.9 -2,-0.4 2,-0.5 -0.981 37.3-125.8-141.2 151.5 4.1 -15.2 4.5 30 28 A N E -C 19 0A 13 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.881 32.1-162.7 -97.8 128.3 4.8 -11.6 5.2 31 29 A I E -Ce 18 119A 0 -13,-3.2 -13,-2.8 -2,-0.5 89,-0.2 -0.954 18.4-120.9-125.6 125.9 8.3 -11.1 6.7 32 30 A L E -Ce 17 120A 9 87,-2.9 89,-3.2 -2,-0.5 2,-0.7 -0.387 23.3-132.6 -61.0 128.9 9.8 -8.1 8.5 33 31 A V E + e 0 121A 2 -17,-2.9 2,-0.5 87,-0.2 -17,-0.4 -0.772 34.4 178.2 -85.4 114.3 12.8 -6.6 6.8 34 32 A D E > + e 0 122A 16 87,-2.2 89,-2.5 -2,-0.7 3,-1.1 -0.853 28.2 175.9-133.3 98.3 15.3 -6.2 9.6 35 33 A T T 3 S+ 0 0 0 -2,-0.5 160,-0.5 1,-0.2 188,-0.2 0.499 80.8 70.5 -76.0 -2.4 18.9 -4.9 9.2 36 34 A G T 3 S+ 0 0 13 158,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.294 101.1 36.6 -97.7 7.9 19.3 -5.1 13.0 37 35 A S < - 0 0 26 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.931 61.4-142.7-152.8 174.3 19.4 -8.9 13.3 38 36 A S + 0 0 2 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.338 62.4 96.2-132.4 8.8 20.7 -12.0 11.5 39 37 A N - 0 0 18 98,-0.1 83,-1.4 89,-0.1 2,-0.8 -0.854 59.1-143.1-104.2 137.3 18.1 -14.8 11.8 40 38 A F E +F 121 0A 6 -2,-0.4 62,-2.7 81,-0.2 2,-0.4 -0.897 40.3 167.3 -88.9 111.6 15.4 -15.8 9.4 41 39 A A E -Fg 120 102A 2 79,-2.1 79,-3.0 -2,-0.8 2,-0.4 -0.997 14.2-176.7-138.3 130.7 12.7 -16.8 11.9 42 40 A V E -Fg 119 103A 0 60,-2.4 62,-3.1 -2,-0.4 77,-0.2 -0.973 36.5 -99.8-133.5 140.0 9.1 -17.5 11.2 43 41 A G E + g 0 104A 1 75,-2.7 11,-2.8 -2,-0.4 62,-0.2 -0.359 39.0 175.3 -51.3 132.6 6.0 -18.3 13.4 44 42 A A + 0 0 12 60,-2.9 12,-0.2 9,-0.2 -1,-0.1 0.085 58.1 43.1-134.3 19.8 5.5 -22.0 13.1 45 43 A A S S- 0 0 27 59,-0.2 9,-0.1 7,-0.1 7,-0.1 -0.966 98.6 -69.6-158.4 158.7 2.7 -22.6 15.5 46 44 A P + 0 0 101 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.199 51.0 171.6 -54.1 143.7 -0.6 -20.9 16.4 47 45 A H > - 0 0 47 3,-0.4 3,-1.6 1,-0.1 5,-0.0 -0.969 42.8-117.9-151.5 145.1 -0.5 -17.5 18.1 48 46 A P T 3 S+ 0 0 112 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.803 116.5 42.8 -48.8 -36.1 -3.2 -15.0 19.0 49 47 A F T 3 S+ 0 0 83 64,-0.1 2,-0.5 -3,-0.0 65,-0.3 0.351 99.0 88.4 -99.1 4.5 -1.6 -12.3 16.8 50 48 A L < - 0 0 18 -3,-1.6 -3,-0.4 1,-0.1 3,-0.1 -0.899 46.4-177.1-106.3 128.5 -0.8 -14.6 13.9 51 49 A H S S+ 0 0 177 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.559 79.2 8.4 -98.2 -9.0 -3.3 -15.2 11.1 52 50 A R - 0 0 92 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.966 67.2-172.0-157.2 165.7 -1.1 -17.7 9.4 53 51 A Y - 0 0 67 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.2 -0.976 37.0 -81.8-156.8 163.9 2.2 -19.6 10.1 54 52 A Y - 0 0 1 -11,-2.8 2,-0.7 -2,-0.3 3,-0.1 -0.581 35.7-160.4 -73.1 122.8 4.8 -21.9 8.5 55 53 A Q > - 0 0 61 -2,-0.4 3,-1.5 1,-0.2 4,-0.2 -0.882 5.2-170.6-109.0 100.3 3.7 -25.5 8.5 56 54 A R G > S+ 0 0 45 -2,-0.7 3,-1.5 1,-0.3 6,-0.3 0.810 82.2 61.9 -59.8 -33.0 6.8 -27.6 8.1 57 55 A Q G 3 S+ 0 0 140 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.677 97.8 58.1 -71.3 -17.9 4.8 -30.8 7.6 58 56 A L G < S+ 0 0 98 -3,-1.5 2,-0.6 -33,-0.0 -1,-0.3 0.456 90.8 89.4 -87.0 -2.4 3.2 -29.4 4.5 59 57 A S X - 0 0 12 -3,-1.5 3,-0.7 -4,-0.2 -36,-0.1 -0.865 56.1-165.8-105.9 123.3 6.6 -28.8 2.8 60 58 A S T 3 S+ 0 0 102 -36,-3.0 -1,-0.1 -2,-0.6 -3,-0.0 0.660 92.4 49.9 -75.4 -14.2 8.2 -31.6 0.7 61 59 A T T 3 S+ 0 0 32 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.403 79.4 121.1-110.3 1.3 11.5 -29.8 0.8 62 60 A Y < - 0 0 47 -3,-0.7 2,-0.4 -6,-0.3 23,-0.2 -0.424 41.6-166.3 -63.6 136.3 11.8 -29.1 4.6 63 61 A R E -H 84 0A 151 21,-2.4 21,-2.6 -2,-0.1 2,-0.2 -0.987 15.3-134.6-128.4 123.0 14.9 -30.6 6.2 64 62 A D E -H 83 0A 89 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.525 9.4-164.1 -72.8 135.2 15.1 -30.8 10.0 65 63 A L E - 0 0 72 17,-2.0 18,-0.2 -2,-0.2 -1,-0.1 0.489 30.7-134.0 -96.1 -2.6 18.5 -29.7 11.5 66 64 A R E + 0 0 228 16,-0.4 2,-0.3 1,-0.2 17,-0.1 0.915 66.6 117.9 50.7 50.3 17.6 -31.4 14.9 67 65 A K E - 0 0 124 15,-0.5 15,-3.0 2,-0.0 -2,-0.2 -0.983 52.3-147.5-148.8 128.7 18.8 -28.3 16.7 68 66 A G E -H 81 0A 56 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.550 10.3-162.7 -93.6 164.5 16.9 -26.0 19.0 69 67 A V E -H 80 0A 13 11,-2.0 11,-2.6 -2,-0.2 2,-0.4 -0.986 6.9-162.3-149.2 137.5 17.4 -22.2 19.5 70 68 A Y E -H 79 0A 109 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.984 7.8-171.3-122.9 127.0 16.3 -19.8 22.2 71 69 A V E -H 78 0A 6 7,-3.4 7,-1.9 -2,-0.4 2,-0.4 -0.848 2.2-173.4-127.3 97.2 16.4 -16.0 21.6 72 70 A P E -H 77 0A 50 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.710 1.5-170.7 -86.8 135.1 15.8 -13.6 24.4 73 71 A Y - 0 0 89 3,-3.8 37,-0.0 -2,-0.4 -2,-0.0 -0.689 41.4-100.4-107.7 174.2 15.4 -9.8 23.8 74 72 A T S S+ 0 0 145 -2,-0.2 3,-0.1 1,-0.2 -1,-0.0 0.891 121.7 19.9 -60.3 -39.2 15.3 -7.2 26.5 75 73 A Q S S+ 0 0 112 34,-0.1 2,-0.2 1,-0.1 -1,-0.2 0.750 132.2 11.7-103.6 -30.3 11.5 -6.9 26.3 76 74 A G - 0 0 3 34,-0.0 -3,-3.8 2,-0.0 2,-0.3 -0.729 58.6-154.1-140.2-174.2 10.5 -10.2 24.7 77 75 A K E -HI 72 108A 81 31,-2.4 31,-2.9 -5,-0.3 2,-0.3 -0.992 3.9-166.4-160.5 157.3 11.6 -13.7 23.6 78 76 A W E -HI 71 107A 4 -7,-1.9 -7,-3.4 -2,-0.3 2,-0.3 -0.988 3.9-162.2-148.8 152.9 11.1 -16.6 21.2 79 77 A E E +HI 70 106A 72 27,-2.8 26,-1.8 -2,-0.3 27,-1.6 -0.964 22.9 150.9-129.7 150.0 12.2 -20.2 21.0 80 78 A G E -HI 69 104A 4 -11,-2.6 -11,-2.0 -2,-0.3 2,-0.4 -0.913 40.5 -89.8-160.7-173.5 12.2 -22.5 18.0 81 79 A E E -HI 68 103A 88 22,-2.1 22,-2.9 -2,-0.3 2,-0.2 -0.949 36.0-129.7-120.2 132.3 13.5 -25.4 15.9 82 80 A L E + I 0 102A 0 -15,-3.0 -17,-2.0 -2,-0.4 -15,-0.5 -0.558 42.1 135.0 -86.0 143.1 16.2 -25.0 13.3 83 81 A G E -HI 64 101A 0 18,-1.5 18,-3.0 -19,-0.2 2,-0.3 -0.937 42.5-111.6-163.6 179.0 15.8 -26.4 9.8 84 82 A T E +HI 63 100A 18 -21,-2.6 -21,-2.4 -2,-0.3 2,-0.3 -0.934 33.6 157.8-123.0 153.8 16.3 -25.6 6.1 85 83 A D E - I 0 99A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.978 46.0 -80.6-159.5 170.8 13.8 -25.1 3.3 86 84 A L E - I 0 98A 50 -2,-0.3 -63,-2.5 12,-0.2 2,-0.4 -0.619 47.9-170.9 -77.1 132.7 13.4 -23.5 -0.2 87 85 A V E +DI 22 97A 1 10,-2.8 10,-2.6 -2,-0.3 2,-0.3 -0.976 9.4 174.8-130.5 139.0 12.7 -19.8 0.0 88 86 A S E -DI 21 96A 26 -67,-2.0 -67,-2.3 -2,-0.4 8,-0.1 -0.940 26.4-142.2-136.3 162.7 11.7 -17.2 -2.6 89 87 A I > - 0 0 10 6,-0.5 3,-1.7 4,-0.5 6,-0.2 -0.941 14.2-158.8-123.6 103.3 10.8 -13.5 -2.8 90 88 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.849 95.1 37.3 -54.3 -41.4 8.0 -13.2 -5.4 91 89 A H T 3 S+ 0 0 101 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.336 115.9 68.5-104.2 46.0 8.7 -9.5 -5.9 92 90 A G S < S- 0 0 5 -3,-1.7 2,-0.1 1,-0.3 -89,-0.1 -0.424 101.7 -27.2-135.4-150.7 12.4 -9.9 -5.6 93 91 A P - 0 0 19 0, 0.0 2,-2.3 0, 0.0 -4,-0.5 -0.393 64.9-110.5 -71.2 151.9 15.1 -11.6 -7.7 94 92 A N S S+ 0 0 168 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.401 83.7 99.8 -80.6 66.0 14.0 -14.5 -9.8 95 93 A V - 0 0 45 -2,-2.3 -6,-0.5 -6,-0.2 2,-0.4 -0.933 60.4-138.9-145.4 165.0 15.8 -17.1 -7.7 96 94 A T E - 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