==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 28-OCT-11 3UDJ . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR I.V.EFREMOV,F.F.VAJDOS,K.BORZILLERI,S.CAPETTA,P.DORFF,J.DUTR . 394 2 3 2 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17738.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 266 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 112 28.4 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 . 52 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 28 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.0 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 1 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 3 3 3 3 4 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 0 108 0, 0.0 3,-2.0 0, 0.0 4,-0.5 0.000 360.0 360.0 360.0 39.1 22.3 33.9 14.1 2 0 A V G > + 0 0 125 1,-0.3 3,-0.9 2,-0.2 175,-0.0 0.771 360.0 62.3 -63.7 -29.4 25.8 32.8 13.5 3 1 A E G 3 S+ 0 0 145 1,-0.2 -1,-0.3 3,-0.0 0, 0.0 0.632 103.4 51.1 -73.9 -10.3 27.5 36.0 14.7 4 2 A M G X S+ 0 0 17 -3,-2.0 3,-1.5 2,-0.0 167,-0.7 0.506 82.6 111.3-102.4 -7.9 26.2 35.4 18.2 5 3 A V T < S+ 0 0 50 -3,-0.9 165,-0.1 -4,-0.5 -3,-0.0 -0.434 87.6 11.1 -67.6 133.5 27.4 31.9 18.5 6 4 A D T 3 S+ 0 0 89 -2,-0.1 -1,-0.3 1,-0.1 164,-0.2 0.692 84.4 135.3 70.2 25.8 30.2 31.5 21.0 7 5 A N < + 0 0 16 -3,-1.5 12,-0.6 84,-0.1 2,-0.4 0.510 52.9 76.2 -82.6 -0.6 29.6 35.0 22.3 8 6 A L E +AB 18 169A 0 161,-2.7 161,-1.7 10,-0.1 2,-0.3 -0.866 53.8 162.1-111.5 144.9 29.8 33.9 26.0 9 7 A R E +AB 17 168A 103 8,-1.9 8,-3.2 -2,-0.4 2,-0.3 -0.938 6.6 129.1-144.4 171.7 32.9 33.0 28.0 10 8 A G E -AB 16 167A 5 157,-1.3 157,-2.8 -2,-0.3 2,-0.4 -0.980 50.8 -73.8 170.1-170.0 34.0 32.6 31.6 11 9 A K E > - B 0 166A 47 4,-0.5 3,-2.8 -2,-0.3 4,-0.5 -0.915 61.6 -86.4-114.9 140.7 35.7 30.4 34.2 12 10 A S T 3 S+ 0 0 5 153,-2.8 147,-0.1 -2,-0.4 152,-0.0 -0.148 111.9 3.0 -54.3 124.5 34.0 27.4 35.7 13 11 A G T 3 S+ 0 0 29 216,-0.1 -1,-0.3 1,-0.1 216,-0.2 0.467 114.1 85.1 81.0 2.7 31.8 28.3 38.6 14 12 A Q S < S- 0 0 41 -3,-2.8 -2,-0.2 1,-0.2 98,-0.1 0.385 97.2 -85.0-120.9 2.5 32.3 32.1 38.3 15 13 A G - 0 0 16 -4,-0.5 -4,-0.5 17,-0.0 2,-0.5 0.134 29.7 -96.6 113.7 146.8 29.8 33.1 35.7 16 14 A Y E -A 10 0A 10 210,-0.4 17,-2.9 17,-0.3 2,-0.3 -0.796 44.0-169.0 -91.9 130.0 29.2 33.4 31.9 17 15 A Y E -AC 9 32A 31 -8,-3.2 -8,-1.9 -2,-0.5 2,-0.3 -0.870 14.3-152.9-123.7 153.2 29.8 36.9 30.5 18 16 A V E -AC 8 31A 2 13,-2.6 13,-3.0 -2,-0.3 2,-0.4 -0.911 27.9-111.3-118.6 143.3 29.2 38.7 27.3 19 17 A E E + C 0 30A 71 -12,-0.6 72,-0.4 -2,-0.3 2,-0.3 -0.645 43.1 171.5 -72.8 129.7 31.2 41.6 25.8 20 18 A M E - C 0 29A 0 9,-2.6 9,-2.4 -2,-0.4 2,-0.4 -0.950 24.1-139.3-129.9 160.9 29.3 44.9 25.8 21 19 A T E -DC 88 28A 19 67,-2.5 67,-2.2 -2,-0.3 2,-0.4 -0.959 14.6-170.2-119.2 144.8 30.1 48.5 25.0 22 20 A V E > +DC 87 27A 0 5,-1.9 5,-2.5 -2,-0.4 65,-0.2 -0.999 46.0 1.4-129.8 130.1 28.9 51.5 27.0 23 21 A G T 5S- 0 0 6 63,-2.7 36,-0.1 -2,-0.4 62,-0.1 -0.169 87.3 -44.2 97.3 176.4 29.2 55.2 26.0 24 22 A S T 5S+ 0 0 29 1,-0.2 36,-2.7 2,-0.1 37,-0.3 -0.991 132.8 28.3-133.9 115.5 30.7 57.3 23.2 25 23 A P T 5S- 0 0 82 0, 0.0 -1,-0.2 0, 0.0 2,-0.2 0.715 120.2-106.2 -72.9 163.9 33.2 56.5 22.3 26 24 A P T 5 - 0 0 86 0, 0.0 2,-0.5 0, 0.0 -3,-0.2 -0.413 26.9-155.7 -65.9 124.3 32.4 52.9 23.4 27 25 A Q E < -C 22 0A 23 -5,-2.5 -5,-1.9 -2,-0.2 2,-0.3 -0.911 18.7-135.2 -89.3 125.0 34.1 51.5 26.5 28 26 A T E +C 21 0A 57 -2,-0.5 2,-0.3 -7,-0.2 -7,-0.2 -0.618 30.9 167.7 -87.4 135.6 34.3 47.7 26.4 29 27 A L E -C 20 0A 2 -9,-2.4 -9,-2.6 -2,-0.3 2,-0.5 -0.985 35.9-121.1-142.2 147.7 33.4 45.7 29.4 30 28 A N E -C 19 0A 14 -2,-0.3 88,-3.1 -11,-0.2 89,-1.0 -0.860 34.4-162.2 -93.6 126.2 32.7 42.1 30.2 31 29 A I E -Ce 18 119A 0 -13,-3.0 -13,-2.6 -2,-0.5 89,-0.2 -0.943 17.3-123.1-123.3 127.7 29.2 41.6 31.6 32 30 A L E -Ce 17 120A 11 87,-2.9 89,-3.4 -2,-0.5 2,-0.8 -0.385 22.4-133.1 -66.3 131.0 27.7 38.7 33.6 33 31 A V E + e 0 121A 1 -17,-2.9 2,-0.5 87,-0.2 -17,-0.3 -0.807 34.6 175.4 -91.0 108.3 24.6 37.2 32.0 34 32 A D E > + e 0 122A 14 87,-2.2 89,-2.3 -2,-0.8 3,-0.8 -0.910 25.4 177.6-124.5 107.2 22.1 36.9 34.9 35 33 A T T 3 S+ 0 0 0 -2,-0.5 161,-0.4 1,-0.2 189,-0.2 0.488 78.7 72.7 -87.7 4.3 18.5 35.8 34.5 36 34 A G T 3 S+ 0 0 14 159,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.181 100.8 36.6-100.7 15.1 17.9 36.0 38.2 37 35 A S < - 0 0 16 -3,-0.8 87,-2.8 84,-0.1 92,-0.1 -0.941 63.7-139.7-163.1 173.5 17.9 39.8 38.4 38 36 A S + 0 0 3 90,-0.3 2,-0.3 -2,-0.3 100,-0.2 0.309 62.4 96.2-138.3 13.9 16.8 42.9 36.5 39 37 A N - 0 0 12 98,-0.1 83,-1.9 89,-0.1 2,-0.7 -0.829 57.8-142.6-110.5 141.8 19.5 45.7 36.7 40 38 A F E +F 121 0A 7 -2,-0.3 62,-2.7 81,-0.2 2,-0.4 -0.932 38.5 166.1 -96.1 110.1 22.2 46.6 34.3 41 39 A A E -Fg 120 102A 0 79,-2.1 79,-3.1 -2,-0.7 2,-0.4 -0.997 14.6-172.5-133.5 137.5 25.1 47.5 36.6 42 40 A V E -Fg 119 103A 0 60,-3.1 62,-2.8 -2,-0.4 77,-0.3 -0.992 35.7 -97.9-136.7 138.5 28.8 48.1 35.9 43 41 A G E + g 0 104A 1 75,-3.5 11,-3.5 -2,-0.4 62,-0.1 -0.283 41.2 173.7 -47.4 128.6 31.9 48.6 37.9 44 42 A A + 0 0 8 60,-2.0 12,-0.2 9,-0.3 -1,-0.1 0.216 56.4 36.0-132.6 7.5 32.5 52.4 37.8 45 43 A A S S- 0 0 27 59,-0.2 -1,-0.1 7,-0.1 9,-0.1 -0.956 97.9 -63.0-154.2 169.7 35.4 52.9 40.2 46 44 A P + 0 0 106 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.239 51.0 170.3 -61.7 140.8 38.6 51.1 41.2 47 45 A H > - 0 0 48 3,-0.4 3,-2.4 -4,-0.1 59,-0.0 -0.964 43.6-120.7-150.7 143.0 38.4 47.7 42.9 48 46 A P T 3 S+ 0 0 116 0, 0.0 -1,-0.0 0, 0.0 3,-0.0 0.630 115.9 45.8 -60.6 -10.1 41.1 45.1 43.7 49 47 A F T 3 S+ 0 0 80 64,-0.1 2,-0.5 65,-0.0 65,-0.3 0.386 96.8 88.9-111.6 -0.0 39.3 42.6 41.5 50 48 A L < - 0 0 24 -3,-2.4 -3,-0.4 1,-0.1 3,-0.1 -0.887 48.1-171.2-106.3 130.7 38.6 44.9 38.5 51 49 A H S S- 0 0 156 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.766 81.3 -2.5 -76.9 -29.8 41.1 45.3 35.6 52 50 A R - 0 0 88 -7,-0.1 2,-0.3 -5,-0.0 -1,-0.2 -0.942 66.2-162.0-159.7 164.6 38.9 48.2 34.2 53 51 A Y - 0 0 77 -2,-0.3 2,-0.4 -9,-0.1 -9,-0.3 -0.982 34.7 -81.3-158.8 157.6 35.7 50.1 34.9 54 52 A Y - 0 0 1 -11,-3.5 2,-0.7 -2,-0.3 3,-0.1 -0.560 34.3-160.7 -65.1 126.3 33.1 52.4 33.3 55 53 A Q > - 0 0 74 -2,-0.4 3,-1.7 1,-0.2 4,-0.2 -0.865 5.6-171.9-111.4 99.0 34.2 56.0 33.3 56 54 A R G > S+ 0 0 56 -2,-0.7 3,-1.8 1,-0.3 6,-0.3 0.841 81.7 63.5 -56.5 -33.9 31.0 58.1 32.9 57 55 A Q G 3 S+ 0 0 149 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.717 96.4 56.8 -70.0 -20.6 33.1 61.2 32.5 58 56 A L G < S+ 0 0 94 -3,-1.7 2,-0.6 1,-0.0 -1,-0.3 0.351 90.4 91.1 -92.2 4.6 34.7 60.0 29.3 59 57 A S X - 0 0 11 -3,-1.8 3,-1.1 -4,-0.2 -36,-0.1 -0.904 56.3-164.9-110.8 123.0 31.3 59.4 27.6 60 58 A S T 3 S+ 0 0 106 -36,-2.7 -1,-0.1 -2,-0.6 -3,-0.1 0.531 92.6 49.5 -76.6 -12.0 29.7 62.2 25.5 61 59 A T T 3 S+ 0 0 31 -37,-0.3 2,-0.3 -36,-0.1 -1,-0.3 0.323 82.5 119.9-111.6 -0.3 26.3 60.5 25.5 62 60 A Y < - 0 0 41 -3,-1.1 2,-0.4 -6,-0.3 23,-0.2 -0.528 41.2-168.4 -69.5 134.7 26.1 59.8 29.3 63 61 A R E -H 84 0A 146 21,-2.8 21,-2.7 -2,-0.3 2,-0.3 -0.982 15.7-136.2-127.5 129.8 23.2 61.3 31.2 64 62 A D E -H 83 0A 53 -2,-0.4 19,-0.3 19,-0.2 18,-0.0 -0.606 6.2-160.9 -86.2 134.0 23.1 61.4 35.0 65 63 A L E - 0 0 81 17,-2.6 18,-0.2 -2,-0.3 -1,-0.1 0.513 30.3-134.0 -94.8 -1.6 19.8 60.5 36.6 66 64 A R E + 0 0 204 16,-0.6 2,-0.3 1,-0.2 17,-0.1 0.908 68.8 109.2 49.8 47.4 20.8 62.1 39.9 67 65 A K E - 0 0 94 15,-0.5 15,-3.2 2,-0.0 -2,-0.2 -0.979 58.9-136.3-149.8 141.8 19.5 59.1 41.8 68 66 A G E -H 81 0A 43 -2,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.479 12.2-154.8 -94.4 163.9 21.3 56.4 43.8 69 67 A V E -H 80 0A 10 11,-2.3 11,-2.4 -2,-0.2 2,-0.4 -0.998 4.6-166.1-143.5 142.3 20.7 52.6 43.9 70 68 A Y E -H 79 0A 126 -2,-0.3 9,-0.2 9,-0.2 -2,-0.0 -0.998 5.8-179.9-133.1 128.2 21.4 49.9 46.5 71 69 A V E -H 78 0A 11 7,-2.7 7,-2.4 -2,-0.4 2,-0.5 -0.897 0.7-179.9-134.5 101.8 21.2 46.2 46.0 72 70 A P E -H 77 0A 52 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.891 3.6-174.9 -92.0 132.8 22.0 43.7 48.7 73 71 A Y - 0 0 83 3,-3.6 3,-0.4 -2,-0.5 -2,-0.0 -0.603 43.0-103.1 -99.0-179.4 21.8 40.0 48.0 74 72 A T S S+ 0 0 147 1,-0.4 2,-0.7 -2,-0.2 -1,-0.1 0.994 121.1 20.9 -61.8 -68.8 22.2 37.4 50.7 75 73 A Q S S+ 0 0 89 -3,-0.1 -1,-0.4 35,-0.0 2,-0.1 -0.930 128.7 32.6 -95.6 106.4 25.8 36.8 49.5 76 74 A G - 0 0 8 -2,-0.7 -3,-3.6 -3,-0.4 2,-0.3 -0.175 58.1-169.1 124.3 147.3 26.8 39.9 47.6 77 75 A K E +HI 72 108A 59 31,-0.9 31,-2.8 -5,-0.3 2,-0.3 -0.922 8.0 167.1-168.4 136.3 26.1 43.6 47.6 78 76 A W E -HI 71 107A 1 -7,-2.4 -7,-2.7 -2,-0.3 2,-0.3 -0.975 8.8-168.2-149.2 159.1 26.7 46.8 45.5 79 77 A E E +HI 70 106A 63 27,-2.5 26,-2.2 -2,-0.3 27,-1.5 -0.968 19.6 137.2-144.5 156.9 25.6 50.4 45.3 80 78 A G E -HI 69 104A 8 -11,-2.4 -11,-2.3 -2,-0.3 2,-0.5 -0.972 45.6 -65.1-174.0-167.1 25.9 53.2 42.8 81 79 A E E -HI 68 103A 47 22,-1.9 22,-2.9 -2,-0.3 -13,-0.2 -0.898 42.4-131.8-110.0 131.0 24.7 56.1 40.8 82 80 A L E + I 0 102A 3 -15,-3.2 -17,-2.6 -2,-0.5 -16,-0.6 -0.517 41.8 127.0 -81.8 143.4 21.9 55.8 38.2 83 81 A G E -HI 64 101A 0 18,-1.1 18,-2.8 -19,-0.3 2,-0.3 -0.944 44.6-105.2-165.7-170.3 22.0 57.2 34.7 84 82 A T E +HI 63 100A 17 -21,-2.7 -21,-2.8 -2,-0.3 2,-0.3 -0.926 33.8 154.4-129.9 155.9 21.6 56.4 31.0 85 83 A D E - I 0 99A 0 14,-1.7 14,-2.2 -2,-0.3 2,-0.3 -0.962 48.0 -74.0-162.7 172.3 24.0 55.9 28.1 86 84 A L E - I 0 98A 49 -2,-0.3 -63,-2.7 12,-0.2 2,-0.4 -0.585 49.2-173.1 -76.5 137.3 24.3 54.2 24.7 87 85 A V E +DI 22 97A 0 10,-2.7 10,-2.6 -2,-0.3 2,-0.3 -0.979 8.0 175.6-137.8 138.4 24.9 50.4 24.9 88 86 A S E -DI 21 96A 26 -67,-2.2 -67,-2.5 -2,-0.4 8,-0.1 -0.958 27.8-139.1-142.9 157.6 25.7 47.7 22.3 89 87 A I > - 0 0 7 6,-0.5 3,-2.2 4,-0.5 6,-0.2 -0.934 16.0-161.4-115.8 98.2 26.5 44.1 22.2 90 88 A P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 -70,-0.1 0.880 94.2 38.3 -50.8 -44.4 29.3 43.6 19.6 91 89 A H T 3 S+ 0 0 92 -72,-0.4 -84,-0.1 -84,-0.1 3,-0.1 -0.212 117.3 66.5-101.0 40.9 28.6 39.9 19.1 92 90 A G S < S- 0 0 11 -3,-2.2 80,-0.1 1,-0.3 -89,-0.0 -0.492 102.4 -24.8-132.4-154.1 24.9 40.5 19.4 93 91 A P - 0 0 22 0, 0.0 2,-2.2 0, 0.0 -4,-0.5 -0.283 65.5-111.7 -62.4 147.8 22.2 42.3 17.3 94 92 A N S S+ 0 0 168 -3,-0.1 2,-0.3 -6,-0.1 -6,-0.0 -0.480 82.7 100.9 -80.0 61.6 23.5 45.1 15.1 95 93 A V - 0 0 47 -2,-2.2 -6,-0.5 -6,-0.2 2,-0.4 -0.975 59.9-141.2-140.3 163.7 21.8 47.8 17.1 96 94 A T E - 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