==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PROTEIN BINDING 10-MAR-11 3R1G . COMPND 2 MOLECULE: BETA-SECRETASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR W.WANG,L.ROUGE,P.WU,C.CHIU,Y.CHEN,Y.WU,R.J.WATTS . 812 6 7 4 3 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33878.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 548 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 3.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 287 35.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 9 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.4 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 . 97 11.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 36 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 1 1 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 . 7 9 9 5 10 10 3 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 5 3 1 1 0 0 0 0 0 0 0 1 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 56 B S 0 0 73 0, 0.0 176,-0.4 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 6.1 42.6 39.1 102.8 2 57 B R + 0 0 141 174,-0.2 2,-0.2 2,-0.1 176,-0.1 -0.704 360.0 65.5-153.9 93.3 45.4 39.5 100.3 3 58 B G B S-a 178 0A 34 174,-0.5 176,-1.3 -2,-0.2 2,-0.4 -0.539 87.6 -41.1-166.1-125.6 46.2 36.9 97.7 4 59 B S - 0 0 93 174,-0.2 2,-0.8 -2,-0.2 3,-0.1 -0.938 36.3-175.9-137.2 113.7 44.4 35.3 94.6 5 60 B F >> + 0 0 44 -2,-0.4 3,-1.4 1,-0.1 4,-0.7 -0.724 12.1 167.1-109.3 80.7 40.7 34.5 94.6 6 61 B V T 34 S+ 0 0 117 -2,-0.8 -1,-0.1 1,-0.3 172,-0.0 0.598 72.1 63.1 -73.9 -11.1 40.3 32.8 91.2 7 62 B E T 34 S+ 0 0 87 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.538 107.3 42.1 -90.6 -7.4 36.8 31.4 92.2 8 63 B M T X4 S+ 0 0 5 -3,-1.4 3,-1.2 163,-0.0 164,-0.8 0.476 86.5 115.1-110.6 -10.0 35.4 35.0 92.5 9 64 B V T 3< S+ 0 0 51 -4,-0.7 162,-0.1 1,-0.3 -3,-0.0 -0.470 89.0 3.0 -66.4 124.5 37.1 36.4 89.5 10 65 B D T 3 S+ 0 0 84 -2,-0.3 161,-0.3 149,-0.1 -1,-0.3 0.854 85.2 137.3 70.4 38.1 34.5 37.4 86.8 11 66 B N < + 0 0 19 -3,-1.2 12,-0.5 84,-0.1 2,-0.4 0.289 45.9 89.6 -97.8 9.6 31.5 36.5 89.0 12 67 B L E +BC 22 170B 0 158,-2.6 158,-1.6 147,-0.1 2,-0.3 -0.878 48.3 172.9-112.3 140.9 29.6 39.6 88.0 13 68 B R E +BC 21 169B 109 8,-2.0 8,-3.0 -2,-0.4 2,-0.3 -0.853 12.9 125.6-133.9 170.4 27.1 40.2 85.1 14 69 B G E -BC 20 168B 3 154,-1.0 154,-2.4 -2,-0.3 2,-0.4 -0.931 46.9 -91.9 161.2 177.1 24.8 42.9 84.0 15 70 B K E > - C 0 167B 66 4,-0.7 3,-2.8 -2,-0.3 4,-0.3 -0.946 52.7 -86.7-122.0 144.3 23.6 45.2 81.3 16 71 B S T 3 S+ 0 0 11 150,-2.5 150,-0.1 -2,-0.4 214,-0.0 -0.230 117.0 8.0 -52.1 119.7 24.7 48.8 80.6 17 72 B G T 3 S+ 0 0 17 148,-0.1 -1,-0.3 290,-0.1 213,-0.2 0.575 115.6 83.6 83.7 10.7 22.6 51.1 82.8 18 73 B Q S < S- 0 0 17 -3,-2.8 -2,-0.2 1,-0.2 98,-0.1 0.248 91.9-123.4-126.7 7.6 21.0 48.2 84.6 19 74 B G - 0 0 6 -4,-0.3 -4,-0.7 -5,-0.1 2,-0.4 0.046 28.9 -67.4 79.8 174.8 23.7 47.5 87.2 20 75 B Y E -B 14 0B 9 17,-0.3 17,-3.5 207,-0.3 2,-0.3 -0.903 45.8-167.6-108.0 132.3 25.8 44.5 88.1 21 76 B Y E -BD 13 36B 26 -8,-3.0 -8,-2.0 -2,-0.4 2,-0.3 -0.899 6.4-154.4-120.0 150.0 24.3 41.4 89.7 22 77 B V E -BD 12 35B 2 13,-3.3 13,-3.1 -2,-0.3 2,-0.5 -0.898 26.7-108.7-120.2 150.9 25.8 38.4 91.4 23 78 B E E + D 0 34B 56 -12,-0.5 72,-0.5 -2,-0.3 2,-0.4 -0.679 41.3 174.1 -83.0 121.2 24.4 34.9 91.8 24 79 B M E - D 0 33B 0 9,-3.0 9,-2.5 -2,-0.5 2,-0.5 -0.989 24.5-139.4-129.5 137.2 23.2 34.0 95.3 25 80 B T E -ED 92 32B 24 67,-2.6 67,-1.8 -2,-0.4 2,-0.4 -0.837 22.6-171.8 -97.5 127.6 21.4 30.9 96.6 26 81 B V E > -ED 91 31B 0 5,-3.0 5,-2.5 -2,-0.5 65,-0.2 -0.966 40.2 -2.1-124.5 130.8 18.7 31.5 99.1 27 82 B G T 5S- 0 0 6 63,-2.4 36,-0.1 -2,-0.4 62,-0.1 -0.225 89.7 -40.5 94.7-179.8 16.7 29.0 101.2 28 83 B S T 5S+ 0 0 32 2,-0.1 36,-2.4 -2,-0.1 37,-0.3 -0.953 132.7 30.6-135.2 114.9 16.5 25.2 101.5 29 84 B P T 5S- 0 0 85 0, 0.0 2,-0.5 0, 0.0 -3,-0.1 0.574 121.2-101.8 -65.3 164.8 16.7 23.7 99.0 30 85 B P T 5 - 0 0 85 0, 0.0 2,-0.6 0, 0.0 -3,-0.2 -0.451 31.4-154.0 -68.4 112.6 18.9 26.5 97.6 31 86 B Q E < -D 26 0B 24 -5,-2.5 -5,-3.0 -2,-0.5 2,-0.5 -0.780 15.7-138.8 -84.2 119.8 16.9 28.9 95.3 32 87 B T E +D 25 0B 62 -2,-0.6 2,-0.3 -7,-0.2 -7,-0.2 -0.704 31.9 167.8 -86.5 123.0 19.4 30.4 92.8 33 88 B L E -D 24 0B 2 -9,-2.5 -9,-3.0 -2,-0.5 2,-0.7 -0.957 36.6-124.2-135.5 151.2 18.8 34.1 92.2 34 89 B N E -D 23 0B 12 -2,-0.3 88,-2.5 -11,-0.2 89,-1.5 -0.864 32.5-170.9 -95.7 116.2 20.6 37.0 90.5 35 90 B I E -Df 22 123B 0 -13,-3.1 -13,-3.3 -2,-0.7 89,-0.3 -0.920 21.3-121.9-115.2 130.4 21.0 39.9 93.0 36 91 B L E -Df 21 124B 11 87,-3.1 89,-2.8 -2,-0.5 2,-0.8 -0.424 25.0-121.2 -69.1 136.2 22.2 43.4 92.1 37 92 B V E + f 0 125B 2 -17,-3.5 2,-0.6 87,-0.2 -17,-0.3 -0.699 37.7 177.4 -80.2 107.8 25.3 44.7 93.9 38 93 B D E > + f 0 126B 3 87,-1.6 89,-2.6 -2,-0.8 3,-0.7 -0.898 21.4 169.3-121.6 103.9 24.2 47.8 95.7 39 94 B T T 3 S+ 0 0 0 -2,-0.6 158,-0.4 87,-0.2 186,-0.1 0.547 75.5 73.8 -84.2 -8.3 26.7 49.6 97.9 40 95 B G T 3 S+ 0 0 10 156,-0.1 2,-0.3 88,-0.1 -1,-0.2 0.337 102.8 35.4 -88.2 6.3 24.3 52.6 98.2 41 96 B S < - 0 0 16 -3,-0.7 87,-3.6 84,-0.2 92,-0.1 -0.879 62.7-144.2-147.1 179.0 22.0 50.7 100.5 42 97 B S + 0 0 2 90,-0.4 100,-0.5 -2,-0.3 2,-0.3 0.443 64.6 100.4-128.5 -7.0 22.0 48.2 103.3 43 98 B N - 0 0 10 89,-0.2 83,-1.7 98,-0.1 2,-0.8 -0.662 57.3-146.9 -92.5 139.3 18.9 46.0 102.8 44 99 B F E +G 125 0B 8 -2,-0.3 62,-2.5 81,-0.2 2,-0.3 -0.885 35.3 160.1-102.8 104.9 18.9 42.6 101.2 45 100 B A E -Gh 124 106B 0 79,-1.4 79,-3.3 -2,-0.8 2,-0.3 -0.927 18.2-173.7-129.0 150.4 15.6 42.2 99.4 46 101 B V E -Gh 123 107B 0 60,-2.0 62,-3.1 -2,-0.3 77,-0.3 -0.990 38.2 -92.0-141.3 148.1 14.3 40.0 96.6 47 102 B G E - h 0 108B 2 75,-2.6 11,-3.2 -2,-0.3 62,-0.1 -0.360 33.1-165.8 -56.9 135.6 11.1 39.8 94.5 48 103 B A + 0 0 13 60,-2.2 12,-0.2 9,-0.2 -1,-0.1 0.548 62.7 32.9-105.5 -11.4 8.7 37.4 96.2 49 104 B A S S- 0 0 55 59,-0.4 9,-0.1 7,-0.1 7,-0.1 -0.934 96.4 -68.6-143.5 162.9 6.2 36.9 93.4 50 105 B P - 0 0 97 0, 0.0 -2,-0.1 0, 0.0 5,-0.1 -0.230 51.6-179.4 -52.3 136.8 5.9 36.6 89.6 51 106 B H - 0 0 74 3,-0.4 3,-0.1 1,-0.1 -4,-0.0 -0.857 38.2-124.9-130.8 164.2 6.5 39.8 87.8 52 107 B P S S+ 0 0 110 0, 0.0 -1,-0.1 0, 0.0 66,-0.0 0.789 113.0 47.7 -77.0 -26.0 6.4 40.8 84.1 53 108 B F S S+ 0 0 80 64,-0.1 65,-1.4 65,-0.0 66,-0.6 0.436 102.5 75.6 -94.0 -1.8 10.0 42.1 84.4 54 109 B L - 0 0 20 -3,-0.1 -3,-0.4 1,-0.1 68,-0.1 -0.904 56.5-158.3-121.9 141.9 11.5 39.2 86.2 55 110 B H S S- 0 0 126 -2,-0.4 2,-0.3 1,-0.1 -1,-0.1 0.803 82.2 -2.3 -80.6 -32.6 12.6 35.7 85.2 56 111 B R - 0 0 79 -22,-0.1 2,-0.3 -7,-0.1 -9,-0.1 -0.855 61.8-163.9-147.4-179.4 12.4 34.3 88.7 57 112 B Y - 0 0 72 -2,-0.3 2,-0.8 -9,-0.1 -9,-0.2 -0.955 36.4 -79.9-161.3 176.6 11.7 35.1 92.3 58 113 B Y - 0 0 1 -11,-3.2 2,-1.2 -2,-0.3 3,-0.1 -0.780 33.2-159.0 -95.7 105.2 12.0 34.0 96.0 59 114 B Q > - 0 0 60 -2,-0.8 3,-1.6 1,-0.2 4,-0.4 -0.699 6.5-172.0 -83.8 96.6 9.4 31.4 96.9 60 115 B R G > S+ 0 0 35 -2,-1.2 3,-2.0 1,-0.3 6,-0.3 0.888 83.7 55.5 -56.3 -44.3 9.4 31.6 100.7 61 116 B Q G 3 S+ 0 0 163 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 0.586 99.6 63.6 -68.7 -8.3 7.1 28.6 101.1 62 117 B L G < S+ 0 0 95 -3,-1.6 2,-0.7 1,-0.1 -1,-0.3 0.588 90.5 78.9 -86.7 -12.8 9.7 26.6 99.1 63 118 B S X - 0 0 8 -3,-2.0 3,-1.0 -4,-0.4 -1,-0.1 -0.860 56.2-171.8-105.5 110.0 12.2 27.2 101.9 64 119 B S T 3 S+ 0 0 107 -36,-2.4 -1,-0.1 -2,-0.7 -3,-0.0 0.725 91.8 52.9 -67.8 -21.1 12.0 25.0 104.9 65 120 B T T 3 S+ 0 0 37 -37,-0.3 -1,-0.2 -36,-0.1 2,-0.1 0.531 85.3 110.6 -92.2 -8.4 14.6 27.1 106.6 66 121 B Y < - 0 0 26 -3,-1.0 2,-0.4 -6,-0.3 23,-0.2 -0.399 47.4-168.9 -68.3 142.1 12.8 30.4 106.0 67 122 B R E -I 88 0B 131 21,-2.6 21,-2.6 -2,-0.1 2,-0.3 -0.985 15.6-134.3-137.4 128.0 11.3 32.2 108.9 68 123 B D E -I 87 0B 41 -2,-0.4 19,-0.3 19,-0.2 18,-0.1 -0.585 6.4-161.9 -81.5 135.3 8.9 35.1 108.9 69 124 B L E - 0 0 68 17,-1.5 18,-0.2 -2,-0.3 -1,-0.1 0.424 32.2-136.3 -88.8 -0.7 9.5 38.1 111.1 70 125 B R E + 0 0 189 16,-0.5 2,-0.3 1,-0.2 17,-0.1 0.844 68.9 111.0 39.4 43.6 5.9 39.1 110.6 71 126 B K E - 0 0 156 15,-0.4 15,-3.3 2,-0.0 -2,-0.2 -0.995 58.7-137.4-139.7 143.2 7.0 42.7 110.2 72 127 B G E -I 85 0B 50 -2,-0.3 2,-0.3 13,-0.3 13,-0.3 -0.515 9.1-156.5-100.1 166.0 7.0 44.8 107.0 73 128 B V E -I 84 0B 9 11,-2.9 11,-2.7 -2,-0.2 2,-0.4 -0.988 3.9-168.0-141.8 150.2 9.5 47.3 105.4 74 129 B Y E -I 83 0B 123 -2,-0.3 9,-0.3 9,-0.3 7,-0.0 -0.993 1.6-167.3-145.9 129.5 9.1 50.2 103.0 75 130 B V E -I 82 0B 13 7,-2.9 7,-1.8 -2,-0.4 2,-0.1 -0.870 7.2-158.5-131.7 100.2 11.8 52.1 101.1 76 131 B P - 0 0 58 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.392 29.9-170.3 -63.3 152.8 11.3 55.4 99.2 77 132 B Y - 0 0 65 -2,-0.1 3,-0.2 4,-0.0 4,-0.2 -0.809 34.2-113.0-143.5 174.4 14.0 55.9 96.6 78 133 B T S S- 0 0 73 1,-0.3 248,-0.1 -2,-0.2 3,-0.0 -0.573 113.4 -4.3-149.3 81.6 15.8 58.0 94.0 79 134 B Q S S+ 0 0 142 33,-0.1 -1,-0.3 34,-0.1 34,-0.0 0.502 133.7 19.5-131.2 153.5 14.8 56.4 92.0 80 135 B G - 0 0 1 -3,-0.2 33,-0.2 2,-0.0 -2,-0.2 0.580 60.6-149.6 117.6 88.9 12.8 53.2 92.3 81 136 B K E - J 0 112B 29 31,-1.0 31,-2.0 -4,-0.2 2,-0.3 -0.350 15.6-179.8 -84.2 162.7 10.9 52.5 95.5 82 137 B W E -IJ 75 111B 4 -7,-1.8 -7,-2.9 29,-0.2 2,-0.3 -0.980 9.1-173.4-159.0 150.1 10.1 49.1 97.0 83 138 B E E +IJ 74 110B 56 27,-2.6 26,-1.7 -2,-0.3 27,-1.5 -0.975 17.9 141.4-142.9 156.0 8.3 47.5 100.0 84 139 B G E -IJ 73 108B 5 -11,-2.7 -11,-2.9 -2,-0.3 2,-0.4 -0.926 46.3 -69.0-169.5-167.2 7.9 44.0 101.4 85 140 B E E -IJ 72 107B 83 22,-2.1 22,-2.5 -2,-0.3 -13,-0.3 -0.914 44.5-128.9-112.8 132.8 7.8 41.7 104.3 86 141 B L E + 0 0 9 -15,-3.3 -17,-1.5 -2,-0.4 -16,-0.5 -0.252 41.5 128.7 -79.2 163.7 10.8 40.9 106.5 87 142 B G E -I 68 0B 0 18,-0.3 18,-2.6 -19,-0.3 2,-0.3 -0.969 42.8-103.7 173.8-175.0 12.2 37.5 107.5 88 143 B T E +IK 67 104B 22 -21,-2.6 -21,-2.6 -2,-0.3 2,-0.3 -0.957 33.5 152.9-137.4 156.5 15.3 35.4 107.7 89 144 B D E - 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