==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 05-JUN-12 4FGX . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR T.T.CHEN,W.Y.CHEN,L.LI,Y.C.XU . 380 4 3 0 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15957.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 261 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 115 30.3 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 . 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 . 43 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 27 7.1 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 4 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 . 4 4 2 3 2 5 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 46 A S 0 0 152 0, 0.0 3,-0.4 0, 0.0 172,-0.1 0.000 360.0 360.0 360.0 -26.3 10.9 26.3 32.0 2 47 A F >> + 0 0 43 1,-0.2 3,-2.4 170,-0.2 4,-0.5 0.166 360.0 123.3 -90.6 17.8 11.3 25.6 28.2 3 48 A V G >4 + 0 0 104 1,-0.3 3,-1.0 2,-0.2 -1,-0.2 0.776 63.5 62.4 -52.9 -32.9 10.1 22.0 28.4 4 49 A E G 34 S+ 0 0 167 -3,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.657 101.8 53.0 -74.2 -8.6 7.3 22.5 25.8 5 50 A M G X4 S+ 0 0 20 -3,-2.4 3,-1.3 161,-0.0 162,-0.7 0.541 83.1 110.9 -98.5 -11.2 9.9 23.3 23.1 6 51 A V T << S+ 0 0 51 -3,-1.0 160,-0.1 -4,-0.5 -3,-0.0 -0.424 86.2 11.0 -65.3 135.0 11.9 20.1 23.8 7 52 A D T 3 S+ 0 0 83 -2,-0.1 -1,-0.3 149,-0.1 159,-0.2 0.788 83.6 136.2 67.8 30.1 11.7 17.6 21.0 8 53 A N < + 0 0 15 -3,-1.3 12,-0.5 84,-0.1 2,-0.3 0.430 50.7 79.1 -87.1 1.4 10.0 20.1 18.6 9 54 A L E +AB 19 165A 0 156,-2.5 156,-1.1 10,-0.1 2,-0.3 -0.852 53.0 173.2-108.3 149.3 12.2 19.1 15.6 10 55 A R E +AB 18 164A 96 8,-2.0 8,-3.1 -2,-0.3 2,-0.3 -0.889 8.5 144.9-137.6 170.1 11.9 16.1 13.4 11 56 A G E - B 0 163A 2 152,-1.3 152,-1.8 -2,-0.3 2,-0.4 -0.957 45.5 -99.2 177.1 172.1 13.6 14.9 10.2 12 57 A K > - 0 0 102 4,-0.5 3,-2.6 -2,-0.3 4,-0.1 -0.956 59.8 -91.0-105.8 135.4 14.9 12.1 8.0 13 58 A S T 3 S+ 0 0 36 -2,-0.4 290,-0.2 1,-0.3 146,-0.0 -0.127 112.5 10.6 -46.9 131.6 18.7 11.7 8.2 14 59 A G T 3 S+ 0 0 30 1,-0.1 -1,-0.3 211,-0.1 211,-0.2 0.505 111.2 87.4 77.1 4.7 20.4 13.8 5.6 15 60 A Q S < S- 0 0 44 -3,-2.6 -2,-0.1 1,-0.4 98,-0.1 0.117 95.1-105.6-123.7 22.5 17.3 15.7 4.8 16 61 A G - 0 0 6 -4,-0.1 -4,-0.5 -5,-0.1 2,-0.4 -0.082 33.5 -82.2 83.9 175.4 17.4 18.5 7.3 17 62 A Y - 0 0 8 17,-0.4 17,-3.0 205,-0.3 2,-0.3 -0.970 42.3-163.9-122.6 136.3 15.4 19.2 10.5 18 63 A Y E -AC 10 33A 24 -8,-3.1 -8,-2.0 -2,-0.4 2,-0.3 -0.888 10.2-158.6-128.0 155.1 12.0 20.8 10.5 19 64 A V E -AC 9 32A 1 13,-2.5 13,-2.9 -2,-0.3 2,-0.3 -0.902 31.6-105.9-124.0 149.7 9.7 22.5 13.0 20 65 A E E - C 0 31A 77 -12,-0.5 72,-0.4 -2,-0.3 2,-0.4 -0.631 37.6-175.9 -77.6 135.6 5.9 22.9 12.8 21 66 A M E - C 0 30A 0 9,-2.6 9,-2.7 -2,-0.3 2,-0.6 -0.999 16.7-144.8-132.9 138.6 4.8 26.5 12.0 22 67 A T E -DC 89 29A 26 67,-3.1 67,-2.3 -2,-0.4 2,-0.4 -0.902 21.8-172.2-108.6 120.0 1.2 27.7 11.8 23 68 A V E > -DC 88 28A 0 5,-3.2 5,-1.7 -2,-0.6 65,-0.2 -0.880 37.4 -10.7-116.3 142.9 0.5 30.3 9.2 24 69 A G T 5S- 0 0 11 63,-2.6 4,-0.2 -2,-0.4 36,-0.1 0.006 86.2 -42.2 75.1-173.8 -2.6 32.5 8.4 25 70 A S T 5S+ 0 0 45 2,-0.2 36,-2.9 3,-0.0 37,-0.4 -0.977 124.3 30.4-148.2 125.4 -6.1 32.5 9.6 26 71 A P T 5S- 0 0 89 0, 0.0 36,-0.1 0, 0.0 -3,-0.1 0.650 122.4 -90.1 -59.2 166.2 -7.8 30.0 10.0 27 72 A P T 5 - 0 0 99 0, 0.0 2,-0.4 0, 0.0 -3,-0.2 -0.207 40.7-173.1 -65.0 138.1 -4.6 28.1 10.8 28 73 A Q E < -C 23 0A 26 -5,-1.7 -5,-3.2 -4,-0.2 2,-0.4 -0.953 13.3-159.5-124.4 109.7 -2.6 26.3 8.2 29 74 A T E +C 22 0A 44 -2,-0.4 2,-0.3 -7,-0.3 -7,-0.2 -0.745 14.6 173.9 -95.3 135.6 0.2 24.3 9.8 30 75 A L E -C 21 0A 3 -9,-2.7 -9,-2.6 -2,-0.4 2,-0.5 -0.941 35.2-111.4-134.4 155.3 3.2 23.3 7.7 31 76 A N E -C 20 0A 10 -2,-0.3 88,-3.4 -11,-0.2 89,-0.8 -0.815 36.9-163.7 -89.6 126.7 6.6 21.5 8.4 32 77 A I E -Ce 19 120A 0 -13,-2.9 -13,-2.5 -2,-0.5 89,-0.3 -0.941 16.8-130.1-123.0 120.4 9.4 24.0 8.0 33 78 A L E -Ce 18 121A 0 87,-2.7 89,-3.2 -2,-0.5 2,-0.6 -0.444 25.5-128.8 -66.2 132.8 13.1 23.1 7.6 34 79 A V E - e 0 122A 3 -17,-3.0 2,-0.5 87,-0.2 -17,-0.4 -0.766 30.7-179.3 -89.3 117.9 15.3 25.2 10.0 35 80 A D E > + e 0 123A 0 87,-2.6 89,-2.4 -2,-0.6 3,-1.1 -0.879 23.1 177.2-126.2 100.7 18.1 26.8 8.1 36 81 A T T 3 S+ 0 0 0 -2,-0.5 156,-0.5 1,-0.2 184,-0.2 0.528 80.6 71.6 -75.4 -0.9 20.7 29.0 9.9 37 82 A G T 3 S+ 0 0 0 154,-0.1 344,-1.0 88,-0.1 2,-0.3 0.379 101.5 33.8 -95.9 2.7 22.4 29.4 6.5 38 83 A S < - 0 0 0 -3,-1.1 87,-2.9 84,-0.2 92,-0.1 -0.887 63.6-140.1-146.9 179.1 19.8 31.7 4.9 39 84 A S + 0 0 1 90,-0.3 2,-0.4 -2,-0.3 100,-0.2 0.245 63.8 100.3-134.7 12.9 17.4 34.5 5.9 40 85 A N - 0 0 2 98,-0.1 83,-1.1 89,-0.1 2,-0.6 -0.890 55.6-148.5-105.0 134.0 14.2 33.9 3.9 41 86 A F E +F 122 0A 9 -2,-0.4 62,-2.5 81,-0.2 2,-0.3 -0.891 34.1 164.9 -94.3 119.8 11.1 32.3 5.3 42 87 A A E -Fg 121 103A 0 79,-2.4 79,-2.8 -2,-0.6 2,-0.4 -0.994 18.4-169.5-143.0 143.1 9.4 30.6 2.4 43 88 A V E -Fg 120 104A 0 60,-2.5 62,-3.0 -2,-0.3 77,-0.3 -0.990 36.1 -99.2-134.9 142.4 6.7 28.0 2.0 44 89 A G E + g 0 105A 0 75,-3.2 11,-2.9 -2,-0.4 62,-0.2 -0.390 41.0 173.9 -53.4 132.6 5.3 25.8 -0.8 45 90 A A + 0 0 11 60,-2.6 12,-0.2 9,-0.3 -1,-0.1 0.134 57.5 41.5-135.0 16.7 2.2 27.6 -2.0 46 91 A A S S- 0 0 26 59,-0.3 -1,-0.1 7,-0.1 9,-0.1 -0.972 98.7 -69.7-158.1 157.2 1.2 25.6 -5.1 47 92 A P + 0 0 98 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.144 49.5 172.0 -52.3 141.1 1.1 21.9 -6.0 48 93 A H > - 0 0 50 3,-0.4 3,-2.0 -4,-0.1 5,-0.0 -0.971 42.8-118.4-148.1 143.7 4.4 20.1 -6.4 49 94 A P T 3 S+ 0 0 111 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.792 116.6 45.1 -52.7 -30.7 5.0 16.3 -7.0 50 95 A F T 3 S+ 0 0 79 64,-0.1 2,-0.4 -3,-0.0 65,-0.3 0.388 98.0 87.5 -97.9 1.6 6.9 16.2 -3.7 51 96 A L < - 0 0 17 -3,-2.0 -3,-0.4 1,-0.1 3,-0.1 -0.878 46.6-176.3-102.4 132.9 4.5 18.3 -1.6 52 97 A H S S+ 0 0 162 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.591 78.9 10.2 -97.4 -16.3 1.5 16.7 0.2 53 98 A R - 0 0 95 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.3 -0.980 66.6-176.7-154.2 165.0 0.3 20.1 1.4 54 99 A Y - 0 0 78 -2,-0.3 2,-0.3 -9,-0.1 -9,-0.3 -0.983 38.3 -77.3-158.7 162.9 0.9 23.8 0.8 55 100 A Y - 0 0 2 -11,-2.9 2,-0.7 -2,-0.3 -31,-0.0 -0.492 35.3-159.0 -67.6 126.1 0.0 27.3 1.9 56 101 A Q > - 0 0 73 -2,-0.3 3,-1.4 1,-0.2 4,-0.3 -0.851 7.7-174.3-111.7 94.9 -3.3 28.4 0.4 57 102 A R G > S+ 0 0 42 -2,-0.7 3,-1.6 1,-0.3 6,-0.3 0.820 78.8 61.4 -61.7 -35.3 -3.2 32.2 0.5 58 103 A Q G 3 S+ 0 0 147 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.733 102.1 54.5 -66.9 -19.2 -6.8 32.8 -0.7 59 104 A L G < S+ 0 0 93 -3,-1.4 2,-0.7 1,-0.1 -1,-0.3 0.500 90.4 87.0 -92.1 -3.5 -8.0 30.9 2.4 60 105 A S X - 0 0 7 -3,-1.6 3,-1.2 -4,-0.3 -36,-0.1 -0.858 58.1-165.9-100.5 114.2 -6.1 33.1 4.8 61 106 A S T 3 S+ 0 0 97 -36,-2.9 -1,-0.1 -2,-0.7 -4,-0.0 0.754 89.7 51.9 -67.4 -22.2 -8.1 36.2 5.8 62 107 A T T 3 S+ 0 0 31 -37,-0.4 -1,-0.2 -36,-0.1 2,-0.2 0.403 79.7 120.4 -98.1 0.8 -5.0 37.8 7.3 63 108 A Y < - 0 0 52 -3,-1.2 2,-0.5 -6,-0.3 23,-0.2 -0.477 43.9-165.0 -68.2 131.2 -2.8 37.4 4.2 64 109 A R E -H 85 0A 150 21,-2.6 21,-2.3 -2,-0.2 2,-0.2 -0.971 14.3-136.9-121.1 118.6 -1.4 40.6 2.8 65 110 A D E -H 84 0A 74 -2,-0.5 19,-0.3 19,-0.2 18,-0.0 -0.521 8.6-163.2 -73.0 131.8 0.1 40.6 -0.7 66 111 A L E - 0 0 79 17,-2.3 18,-0.2 -2,-0.2 -1,-0.1 0.485 31.1-133.8 -92.3 -4.8 3.3 42.6 -1.1 67 112 A R E + 0 0 215 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.898 67.0 108.5 56.9 47.4 2.9 42.6 -4.9 68 113 A K E - 0 0 82 15,-0.5 15,-2.9 2,-0.0 -2,-0.2 -0.977 62.6-128.9-154.4 136.3 6.6 41.7 -5.5 69 114 A G E -H 82 0A 51 -2,-0.3 2,-0.3 13,-0.2 13,-0.3 -0.427 20.9-162.3 -82.3 163.0 8.3 38.5 -6.7 70 115 A V E -H 81 0A 10 11,-2.2 11,-2.6 34,-0.1 2,-0.4 -0.995 7.4-170.9-147.6 143.9 11.2 36.9 -4.9 71 116 A Y E -H 80 0A 131 -2,-0.3 9,-0.2 9,-0.2 34,-0.0 -1.000 2.1-170.7-136.7 131.7 13.8 34.3 -6.0 72 117 A V E -H 79 0A 0 7,-2.1 7,-1.8 -2,-0.4 2,-0.4 -0.976 5.8-160.0-129.1 122.5 16.3 32.5 -3.8 73 118 A P E -H 78 0A 19 0, 0.0 309,-2.7 0, 0.0 5,-0.2 -0.822 10.7-174.2 -96.1 133.7 19.2 30.4 -5.1 74 119 A Y B -N 381 0B 8 3,-3.3 307,-0.2 -2,-0.4 306,-0.2 -0.461 49.1 -75.1-111.5-171.1 20.8 27.8 -2.9 75 120 A T S S- 0 0 48 305,-1.8 305,-0.1 304,-1.2 306,-0.1 0.862 122.9 -3.8 -60.1 -37.4 23.9 25.7 -3.6 76 121 A Q S S+ 0 0 72 303,-0.5 -1,-0.2 304,-0.2 2,-0.2 0.660 129.6 44.2-121.2 -35.5 22.2 23.3 -5.9 77 122 A G - 0 0 4 302,-0.3 -3,-3.3 303,-0.1 2,-0.3 -0.464 55.7-171.2-113.0 178.1 18.5 24.3 -6.0 78 123 A A E -HI 73 109A 9 31,-2.2 31,-3.0 -5,-0.2 2,-0.3 -0.979 6.2-153.8-160.6 160.7 16.4 27.4 -6.2 79 124 A W E -HI 72 108A 2 -7,-1.8 -7,-2.1 -2,-0.3 2,-0.4 -0.982 3.5-153.0-141.5 159.2 12.8 28.6 -5.9 80 125 A A E +HI 71 107A 33 27,-2.8 26,-2.0 -2,-0.3 27,-1.9 -0.965 31.8 129.7-126.4 148.1 10.7 31.4 -7.2 81 126 A G E -HI 70 105A 8 -11,-2.6 -11,-2.2 -2,-0.4 2,-0.4 -0.876 47.1 -75.7-170.3-159.7 7.7 32.9 -5.6 82 127 A E E -HI 69 104A 81 22,-1.9 22,-3.1 -2,-0.3 -13,-0.2 -0.974 35.3-127.5-132.0 136.1 5.6 35.9 -4.4 83 128 A L E + I 0 103A 3 -15,-2.9 -17,-2.3 -2,-0.4 -16,-0.5 -0.555 40.8 135.1 -87.7 145.1 6.1 38.0 -1.2 84 129 A G E -HI 65 102A 3 18,-1.5 18,-3.0 -19,-0.3 2,-0.3 -0.935 41.9-114.2-162.3-177.7 3.4 38.8 1.3 85 130 A T E +HI 64 101A 20 -21,-2.3 -21,-2.6 -2,-0.3 2,-0.3 -0.945 33.6 158.8-126.0 156.6 2.9 38.9 5.1 86 131 A D E - I 0 100A 0 14,-1.7 14,-2.5 -2,-0.3 2,-0.3 -0.969 46.4 -76.9-160.9 169.2 0.7 36.8 7.3 87 132 A L E - I 0 99A 57 -2,-0.3 -63,-2.6 12,-0.2 2,-0.4 -0.565 48.2-171.8 -73.0 137.8 0.3 35.7 11.0 88 133 A V E +DI 23 98A 1 10,-2.6 10,-2.5 -2,-0.3 2,-0.3 -0.999 11.4 171.7-138.2 131.2 2.8 33.1 12.1 89 134 A S E -D 22 0A 31 -67,-2.3 -67,-3.1 -2,-0.4 8,-0.1 -0.926 26.9-141.6-129.8 157.7 3.0 31.0 15.3 90 135 A I > - 0 0 6 4,-0.6 3,-2.4 6,-0.5 6,-0.2 -0.949 14.6-159.8-117.6 104.3 5.2 28.1 16.2 91 136 A P T 3 S+ 0 0 66 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.844 93.6 37.3 -62.5 -31.7 2.9 25.9 18.3 92 137 A H T 3 S+ 0 0 89 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.045 118.6 62.6-104.6 30.9 5.8 24.0 20.0 93 138 A G S < S- 0 0 13 -3,-2.4 75,-0.0 1,-0.3 -89,-0.0 -0.249 103.3 -19.5-124.7-146.1 7.8 27.3 20.2 94 139 A P - 0 0 11 0, 0.0 2,-1.9 0, 0.0 -4,-0.6 -0.282 64.0-113.6 -68.3 152.8 7.3 30.6 21.9 95 140 A N S S+ 0 0 166 -6,-0.1 2,-0.3 -3,-0.1 -6,-0.0 -0.483 82.7 92.4 -86.8 67.0 3.8 31.6 23.0 96 141 A V - 0 0 27 -2,-1.9 -6,-0.5 -6,-0.2 2,-0.4 -0.925 61.1-141.1-146.9 167.3 3.4 34.5 20.6 97 142 A T - 0 0 81 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.2 -0.995 23.7-174.7-133.3 131.6 2.0 35.2 17.1 98 143 A V E - 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