==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JAN-12 4DH6 . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR E.A.SICKMIER . 367 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 109 29.7 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 . 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 . 47 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 24 6.5 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 1 0 0 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 0 102 0, 0.0 3,-1.6 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 29.5 66.3 61.5 -16.9 2 0 A V G > + 0 0 121 1,-0.3 3,-0.9 2,-0.2 170,-0.0 0.709 360.0 73.4 -69.0 -23.7 69.8 60.4 -18.1 3 1 A E G 3 S+ 0 0 122 1,-0.2 -1,-0.3 3,-0.0 164,-0.0 0.811 103.4 42.8 -49.7 -34.0 71.5 62.8 -15.7 4 2 A M G X S+ 0 0 4 -3,-1.6 3,-1.2 164,-0.1 162,-0.7 0.425 84.5 116.3-101.1 -2.4 70.5 60.3 -13.0 5 3 A V T < S+ 0 0 56 -3,-0.9 160,-0.1 -4,-0.3 -3,-0.0 -0.508 85.5 7.8 -73.6 136.0 71.3 56.9 -14.6 6 4 A D T 3 S+ 0 0 82 -2,-0.2 -1,-0.2 149,-0.1 159,-0.2 0.646 83.4 137.1 70.0 20.2 74.1 54.9 -12.9 7 5 A N < + 0 0 16 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.234 48.3 85.9 -80.6 13.2 74.2 57.3 -10.0 8 6 A L E +A 164 0A 0 156,-1.9 156,-1.3 10,-0.1 2,-0.3 -0.960 50.0 172.1-121.3 137.6 74.4 54.4 -7.5 9 7 A R E +AB 163 17A 104 8,-2.0 8,-3.1 -2,-0.4 2,-0.3 -0.858 11.4 133.7-132.0 166.7 77.4 52.4 -6.2 10 8 A G E -AB 162 16A 0 152,-1.2 152,-1.6 -2,-0.3 2,-0.3 -0.973 43.6-100.7 172.3 177.8 78.0 49.8 -3.5 11 9 A K E > -A 161 0A 50 4,-0.7 3,-2.1 -2,-0.3 4,-0.3 -0.933 55.1 -81.3-121.2 148.6 79.6 46.6 -2.4 12 10 A S T 3 S+ 0 0 46 148,-1.6 150,-0.0 -2,-0.3 212,-0.0 -0.186 114.3 3.6 -50.1 133.5 77.7 43.2 -2.1 13 11 A G T 3 S+ 0 0 39 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.405 114.6 90.0 71.2 -1.1 75.8 42.9 1.2 14 12 A Q S < S- 0 0 48 -3,-2.1 -2,-0.2 1,-0.2 -1,-0.1 0.375 90.1-117.0-109.0 -0.8 76.8 46.5 2.1 15 13 A G - 0 0 22 -4,-0.3 -4,-0.7 17,-0.1 2,-0.4 -0.030 29.3 -74.8 87.8 169.2 73.9 48.5 0.5 16 14 A Y E -B 10 0A 9 17,-0.4 17,-3.3 205,-0.4 2,-0.3 -0.848 43.4-165.3-106.6 141.7 73.6 51.1 -2.3 17 15 A Y E -BC 9 32A 16 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.928 9.8-157.5-128.9 154.2 74.7 54.7 -1.9 18 16 A V E - C 0 31A 3 13,-2.3 13,-2.7 -2,-0.3 2,-0.3 -0.928 30.9-107.6-123.0 147.6 74.3 58.0 -3.8 19 17 A E E + C 0 30A 68 -12,-0.5 72,-0.4 -2,-0.3 2,-0.3 -0.602 44.7 173.7 -74.5 131.1 76.5 61.1 -3.7 20 18 A M E - C 0 29A 0 9,-3.4 9,-3.1 -2,-0.3 2,-0.4 -0.933 22.6-141.0-132.4 158.7 75.0 64.0 -1.8 21 19 A T E -DC 88 28A 18 67,-2.7 67,-2.1 -2,-0.3 2,-0.3 -0.970 15.8-170.0-119.7 143.7 76.1 67.4 -0.7 22 20 A V E > +DC 87 27A 1 5,-2.3 5,-2.5 -2,-0.4 65,-0.2 -0.980 44.6 2.4-130.7 144.1 75.3 69.1 2.6 23 21 A G T 5S- 0 0 6 63,-1.5 4,-0.2 -2,-0.3 36,-0.1 0.074 90.5 -44.7 77.8 171.4 75.8 72.6 3.9 24 22 A S T 5S+ 0 0 28 2,-0.1 36,-2.1 1,-0.0 37,-0.3 -0.991 130.9 33.0-123.9 123.3 77.2 75.8 2.3 25 23 A P T 5S- 0 0 95 0, 0.0 -3,-0.1 0, 0.0 2,-0.1 0.634 120.9-100.0 -64.1 159.8 79.7 75.5 0.8 26 24 A P T 5 - 0 0 89 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.284 32.9-156.5 -60.2 126.4 78.6 72.0 -0.3 27 25 A Q E < -C 22 0A 26 -5,-2.5 -5,-2.3 -4,-0.2 2,-0.3 -0.933 17.1-134.4-102.6 123.1 80.2 69.1 1.6 28 26 A T E +C 21 0A 53 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.598 31.1 166.2 -83.2 130.2 80.2 65.8 -0.4 29 27 A L E -C 20 0A 3 -9,-3.1 -9,-3.4 -2,-0.3 2,-0.5 -0.982 35.6-125.8-137.2 149.3 79.1 62.5 1.2 30 28 A N E -C 19 0A 14 -2,-0.3 88,-3.0 -11,-0.2 89,-0.9 -0.861 34.5-161.5 -91.0 133.3 78.2 59.1 -0.1 31 29 A I E -Ce 18 119A 0 -13,-2.7 -13,-2.3 -2,-0.5 89,-0.2 -0.955 18.2-123.8-133.7 114.1 74.8 58.2 1.4 32 30 A L E -Ce 17 120A 20 87,-2.3 89,-3.4 -2,-0.5 2,-0.7 -0.276 26.3-132.4 -51.3 126.4 73.2 54.7 1.7 33 31 A V E + e 0 121A 2 -17,-3.3 2,-0.5 87,-0.2 -17,-0.4 -0.793 32.0 179.0 -89.1 113.4 69.7 54.7 -0.1 34 32 A D E > + e 0 122A 7 87,-2.3 89,-2.9 -2,-0.7 3,-0.9 -0.875 27.4 173.8-129.9 102.6 67.2 53.1 2.4 35 33 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.497 80.7 71.6 -81.0 -2.0 63.5 52.6 1.7 36 34 A G T 3 S+ 0 0 10 154,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.200 103.4 30.1 -99.4 14.0 63.3 50.7 5.0 37 35 A S < - 0 0 13 -3,-0.9 87,-3.0 84,-0.1 86,-0.2 -0.937 63.6-139.3-157.1 179.5 63.7 53.7 7.3 38 36 A S + 0 0 4 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.274 60.9 101.8-135.8 10.6 62.9 57.5 7.3 39 37 A N - 0 0 6 98,-0.1 83,-1.6 89,-0.1 2,-0.6 -0.827 56.2-144.4-100.7 137.9 65.8 59.4 8.9 40 38 A F E +F 121 0A 8 -2,-0.4 62,-2.7 81,-0.2 2,-0.3 -0.900 36.6 165.7 -91.8 119.3 68.5 61.4 7.1 41 39 A A E -Fg 120 102A 0 79,-2.5 79,-3.3 -2,-0.6 2,-0.3 -0.999 15.8-179.5-142.5 140.2 71.7 60.9 9.0 42 40 A V E -Fg 119 103A 0 60,-2.5 62,-3.5 -2,-0.3 77,-0.3 -0.987 37.9 -96.4-139.2 145.4 75.4 61.5 8.4 43 41 A G E + g 0 104A 1 75,-3.0 11,-3.3 -2,-0.3 62,-0.1 -0.345 35.5 178.2 -55.5 138.3 78.7 61.0 10.3 44 42 A A + 0 0 16 60,-2.0 12,-0.2 9,-0.2 -1,-0.1 0.278 58.8 56.4-129.4 5.9 79.7 64.2 12.0 45 43 A A S S- 0 0 37 59,-0.3 2,-2.2 7,-0.1 9,-0.1 -0.919 95.4 -92.3-141.5 156.5 82.8 63.1 13.8 46 44 A P + 0 0 96 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.408 47.3 178.3 -78.7 68.4 86.1 61.5 12.8 47 45 A H > - 0 0 63 -2,-2.2 3,-2.0 1,-0.1 5,-0.0 -0.488 38.6-120.2 -61.2 135.0 85.2 57.8 13.3 48 46 A P T 3 S+ 0 0 114 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.787 110.6 51.7 -54.1 -29.9 88.3 55.8 12.2 49 47 A F T 3 S+ 0 0 78 62,-0.1 2,-0.4 64,-0.1 65,-0.3 0.522 88.9 100.9 -86.9 -4.7 86.4 53.9 9.5 50 48 A L < - 0 0 23 -3,-2.0 3,-0.1 1,-0.1 68,-0.1 -0.659 56.5-158.6 -86.2 133.6 84.9 57.1 7.8 51 49 A H S S- 0 0 119 -2,-0.4 2,-0.3 1,-0.2 -1,-0.1 0.735 80.8 -19.1 -69.7 -29.2 86.4 58.6 4.6 52 50 A R - 0 0 82 -7,-0.1 2,-0.3 65,-0.1 -1,-0.2 -0.936 65.7-155.8-168.8 174.4 84.9 61.9 5.5 53 51 A Y - 0 0 72 -2,-0.3 2,-0.5 -9,-0.1 -9,-0.2 -0.984 35.4 -78.0-163.8 159.3 82.1 63.4 7.6 54 52 A Y - 0 0 2 -11,-3.3 2,-0.9 -2,-0.3 3,-0.1 -0.517 36.4-161.7 -67.1 114.3 79.7 66.4 8.0 55 53 A Q > - 0 0 59 -2,-0.5 3,-1.7 1,-0.2 4,-0.2 -0.803 8.2-176.6-100.9 91.6 81.6 69.4 9.5 56 54 A R G > S+ 0 0 46 -2,-0.9 3,-2.0 1,-0.3 6,-0.2 0.832 78.2 66.2 -54.9 -37.1 78.8 71.6 10.8 57 55 A Q G 3 S+ 0 0 150 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.743 98.1 55.7 -58.2 -23.3 81.3 74.4 11.8 58 56 A L G < S+ 0 0 100 -3,-1.7 2,-0.6 1,-0.1 -1,-0.3 0.441 90.8 89.2 -88.5 -2.4 82.1 74.9 8.1 59 57 A S X - 0 0 12 -3,-2.0 3,-1.0 -4,-0.2 -36,-0.1 -0.872 50.4-170.7-113.4 113.9 78.5 75.5 7.0 60 58 A S T 3 S+ 0 0 105 -36,-2.1 -1,-0.1 -2,-0.6 -4,-0.0 0.744 91.5 53.1 -65.6 -26.2 76.9 79.0 7.0 61 59 A T T 3 S+ 0 0 31 -37,-0.3 -1,-0.2 25,-0.1 -38,-0.1 0.495 81.5 120.9 -92.6 -3.0 73.4 77.6 6.4 62 60 A Y < - 0 0 52 -3,-1.0 2,-0.4 -6,-0.2 23,-0.2 -0.324 40.3-171.8 -62.5 139.5 73.5 75.2 9.3 63 61 A R E -H 84 0A 151 21,-2.1 21,-2.2 -2,-0.0 2,-0.1 -0.980 17.0-132.8-139.1 125.9 70.8 75.5 12.0 64 62 A D E -H 83 0A 78 -2,-0.4 19,-0.2 19,-0.2 18,-0.0 -0.420 12.8-170.2 -75.0 145.2 70.6 73.7 15.3 65 63 A L E - 0 0 78 17,-1.9 18,-0.2 2,-0.2 -1,-0.1 0.418 33.0-135.3-110.2 -5.3 67.4 72.0 16.5 66 64 A R E + 0 0 217 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.901 62.6 118.6 50.7 50.8 68.7 71.4 20.0 67 65 A K E - 0 0 114 15,-0.4 15,-2.6 2,-0.0 2,-0.3 -0.995 56.4-135.3-142.9 144.5 67.4 67.8 20.1 68 66 A G E -H 81 0A 53 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.682 19.0-162.2 -95.2 155.1 69.0 64.4 20.5 69 67 A V E -H 80 0A 4 11,-2.2 11,-2.6 -2,-0.3 2,-0.4 -0.999 7.4-163.9-141.3 139.2 68.0 61.4 18.3 70 68 A Y E +H 79 0A 117 -2,-0.4 9,-0.2 9,-0.2 -2,-0.0 -0.991 9.9 179.1-126.2 124.7 68.5 57.7 18.7 71 69 A V E -H 78 0A 11 7,-2.4 7,-1.9 -2,-0.4 2,-0.5 -0.945 4.6-176.8-131.9 112.6 68.0 55.2 15.9 72 70 A P E -H 77 0A 70 0, 0.0 5,-0.2 0, 0.0 4,-0.1 -0.934 5.6-169.3-103.7 125.0 68.5 51.4 16.1 73 71 A Y - 0 0 55 3,-2.8 3,-0.2 -2,-0.5 -36,-0.0 0.019 53.3 -74.5 -86.2-159.0 68.2 49.3 12.9 74 72 A T S S+ 0 0 111 1,-0.4 2,-0.4 -2,-0.0 3,-0.0 0.988 125.5 3.3 -66.4 -58.8 68.1 45.4 13.1 75 73 A Q S S+ 0 0 168 34,-0.1 -1,-0.4 1,-0.0 34,-0.0 -0.991 123.0 46.5-118.6 135.7 71.8 45.4 13.8 76 74 A G - 0 0 11 -2,-0.4 -3,-2.8 -3,-0.2 2,-0.3 0.363 57.7-160.7 105.5 124.2 73.6 48.7 14.1 77 75 A K E -HI 72 108A 26 31,-2.9 31,-2.2 -5,-0.2 33,-0.4 -0.917 5.8-174.2-128.1 158.6 72.6 51.8 16.1 78 76 A W E -HI 71 107A 0 -7,-1.9 -7,-2.4 -2,-0.3 2,-0.3 -0.976 10.5-152.3-144.3 159.5 73.6 55.5 16.0 79 77 A E E +HI 70 106A 87 27,-3.6 26,-1.8 -2,-0.3 27,-1.7 -0.981 25.6 165.8-131.6 145.2 72.9 58.5 18.1 80 78 A G E -HI 69 104A 3 -11,-2.6 -11,-2.2 -2,-0.3 2,-0.5 -0.918 37.9-106.5-154.7 173.5 72.9 62.1 16.8 81 79 A E E -HI 68 103A 82 22,-2.2 22,-2.2 -2,-0.3 -13,-0.2 -0.948 39.6-127.6-113.9 120.8 72.1 65.8 17.1 82 80 A L E + I 0 102A 4 -15,-2.6 -17,-1.9 -2,-0.5 -16,-0.5 -0.350 43.2 138.9 -72.2 146.2 69.2 67.1 15.0 83 81 A G E -HI 64 101A 2 18,-1.2 18,-2.7 -19,-0.2 2,-0.3 -0.931 40.1-118.6-164.7 177.7 69.6 70.1 12.7 84 82 A T E +HI 63 100A 22 -21,-2.2 -21,-2.1 -2,-0.3 2,-0.3 -0.935 34.2 150.5-128.7 157.5 68.7 71.5 9.3 85 83 A D E - 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