==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 27-JUN-11 3SM1 . COMPND 2 MOLECULE: GAG-PRO-POL POLYPROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: DG-75 MURINE LEUKEMIA VIRUS; . AUTHOR M.LI,A.GUSTCHINA,A.WLODAWER . 230 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10603.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 63.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 5.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 81 35.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 8 3.5 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 . 0 0.0 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 . 27 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.9 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 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 0 0 PARALLEL BRIDGES PER LADDER . 7 3 1 0 4 4 0 0 0 0 0 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 0 1 0 1 0 1 0 0 0 0 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 12 A P 0 0 131 0, 0.0 3,-0.1 0, 0.0 17,-0.1 0.000 360.0 360.0 360.0 167.8 -17.0 -6.2 4.3 2 13 A P - 0 0 7 0, 0.0 4,-0.1 0, 0.0 16,-0.0 -0.224 360.0 -93.9 -58.5 158.9 -13.5 -4.5 4.6 3 14 A P - 0 0 37 0, 0.0 17,-0.3 0, 0.0 97,-0.0 -0.255 64.7 -50.3 -67.1 164.3 -11.5 -4.4 1.4 4 15 A E S S+ 0 0 78 15,-0.1 98,-0.1 1,-0.1 2,-0.1 -0.542 111.4 62.8 -69.7 146.3 -8.9 -7.1 0.5 5 16 A P S S+ 0 0 0 0, 0.0 15,-2.8 0, 0.0 2,-0.3 0.391 81.7 143.6 -80.6 134.7 -6.7 -8.3 2.1 6 17 A R E -A 19 0A 89 95,-0.3 2,-0.3 13,-0.3 97,-0.3 -0.950 27.8-170.8-138.2 157.5 -9.2 -9.6 4.6 7 18 A I E -A 18 0A 5 11,-1.9 11,-3.0 -2,-0.3 2,-0.5 -0.990 17.6-137.7-149.0 142.2 -9.7 -12.7 6.7 8 19 A T E +A 17 0A 61 104,-2.0 2,-0.4 -2,-0.3 9,-0.2 -0.910 28.4 176.3-102.9 128.6 -12.5 -14.1 8.8 9 20 A L E -A 16 0A 11 7,-2.6 7,-2.3 -2,-0.5 2,-0.6 -0.969 35.5-115.0-128.0 146.0 -11.4 -15.5 12.2 10 21 A K E -A 15 0A 104 51,-0.5 51,-2.6 -2,-0.4 2,-0.4 -0.721 37.9-179.7 -77.6 123.7 -13.4 -17.0 15.1 11 22 A V E > S-AB 14 60A 9 3,-2.9 3,-1.8 -2,-0.6 49,-0.2 -0.991 70.1 -15.3-130.2 116.6 -12.8 -14.6 18.1 12 23 A G T 3 S- 0 0 43 47,-2.5 -1,-0.1 -2,-0.4 48,-0.1 0.863 130.7 -52.0 51.9 38.6 -14.5 -15.5 21.4 13 24 A G T 3 S+ 0 0 54 46,-0.4 -1,-0.3 1,-0.2 -3,-0.1 0.359 122.0 95.9 86.4 -5.4 -16.8 -17.9 19.5 14 25 A Q E < S-A 11 0A 134 -3,-1.8 -3,-2.9 -5,-0.0 2,-0.2 -0.928 76.9-112.0-120.0 142.2 -18.0 -15.4 16.9 15 26 A P E -A 10 0A 94 0, 0.0 2,-0.4 0, 0.0 -5,-0.2 -0.492 32.2-173.4 -68.6 133.7 -16.7 -14.8 13.3 16 27 A V E -A 9 0A 28 -7,-2.3 -7,-2.6 -2,-0.2 2,-0.7 -0.999 15.8-146.0-126.4 128.4 -15.0 -11.4 12.8 17 28 A T E -A 8 0A 49 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.873 25.5-166.3 -97.1 114.8 -14.0 -10.3 9.4 18 29 A F E -A 7 0A 0 -11,-3.0 -11,-1.9 -2,-0.7 2,-0.5 -0.764 25.9-127.2-100.7 144.8 -10.8 -8.2 9.6 19 30 A L E -Ac 6 81A 4 61,-2.8 63,-2.7 -2,-0.3 2,-0.6 -0.789 35.7-124.9 -75.8 129.3 -8.9 -5.9 7.3 20 31 A V E - c 0 82A 0 -15,-2.8 2,-0.5 -2,-0.5 63,-0.2 -0.695 35.6-174.3 -79.4 120.2 -5.4 -7.3 7.3 21 32 A D > - 0 0 11 61,-3.0 3,-1.8 -2,-0.6 63,-0.3 -0.854 24.0-180.0-129.8 95.6 -3.4 -4.3 8.4 22 33 A T T 3 S+ 0 0 0 -2,-0.5 -1,-0.1 1,-0.3 112,-0.1 0.648 86.3 62.6 -72.4 -12.6 0.4 -4.5 8.3 23 34 A G T 3 S+ 0 0 4 110,-0.1 2,-0.6 60,-0.1 -1,-0.3 0.480 85.2 90.9 -85.0 -4.3 0.5 -0.9 9.5 24 35 A A < - 0 0 0 -3,-1.8 60,-2.9 58,-0.2 61,-0.3 -0.823 59.5-162.4 -97.1 121.3 -1.3 -1.7 12.8 25 36 A Q S S+ 0 0 65 206,-2.6 60,-0.5 -2,-0.6 2,-0.3 0.851 80.4 22.7 -66.8 -36.2 0.9 -2.6 15.7 26 37 A H S S- 0 0 45 205,-0.2 2,-0.1 58,-0.1 -1,-0.1 -0.931 90.5-101.5-134.3 154.7 -2.0 -4.3 17.6 27 38 A S - 0 0 0 -2,-0.3 45,-2.7 43,-0.3 2,-0.4 -0.445 34.3-149.3 -83.7 155.1 -5.3 -5.7 16.5 28 39 A V E -dE 72 81A 1 53,-2.3 53,-1.7 43,-0.2 2,-0.4 -0.964 14.1-162.1-132.6 135.1 -8.6 -3.9 16.8 29 40 A L E -d 73 0A 11 43,-2.6 45,-2.5 -2,-0.4 48,-0.1 -0.906 8.4-175.3-108.9 143.8 -12.3 -4.8 17.4 30 41 A T + 0 0 23 -2,-0.4 2,-0.3 1,-0.3 -1,-0.1 0.689 62.9 21.0-112.3 -30.3 -14.8 -2.1 16.5 31 42 A Q S S+ 0 0 142 1,-0.1 -1,-0.3 2,-0.0 43,-0.0 -0.967 120.7 11.3-140.3 153.6 -18.3 -3.3 17.5 32 43 A N + 0 0 145 -2,-0.3 -1,-0.1 1,-0.1 -2,-0.1 0.894 67.7 167.1 44.1 53.5 -19.5 -6.0 19.9 33 44 A P - 0 0 16 0, 0.0 -1,-0.1 0, 0.0 38,-0.1 0.554 37.3-133.4 -73.9 -7.5 -16.0 -6.4 21.5 34 45 A G - 0 0 40 21,-0.1 24,-0.0 2,-0.0 -22,-0.0 -0.328 62.3 -1.0 77.7-171.3 -17.3 -8.3 24.5 35 46 A P S S- 0 0 93 0, 0.0 21,-2.5 0, 0.0 2,-0.4 -0.197 75.2-140.5 -53.3 136.7 -16.3 -7.5 28.1 36 47 A L E -F 55 0A 54 19,-0.3 19,-0.3 1,-0.0 2,-0.1 -0.773 2.7-134.1-103.0 140.4 -13.8 -4.7 28.4 37 48 A S E - 0 0 25 17,-2.6 19,-0.1 -2,-0.4 -1,-0.0 -0.401 19.5-126.3 -75.4 167.1 -10.8 -4.4 30.7 38 49 A D E S+ 0 0 138 -2,-0.1 2,-0.3 15,-0.1 -1,-0.1 0.366 81.7 105.0 -98.0 10.6 -10.3 -1.1 32.5 39 50 A K E - 0 0 156 15,-0.2 15,-2.2 16,-0.1 2,-0.3 -0.635 54.2-171.8 -84.2 142.3 -6.7 -1.0 31.1 40 51 A S E -F 53 0A 49 -2,-0.3 2,-0.3 13,-0.3 13,-0.2 -0.836 14.2-155.4-132.6 168.9 -6.2 1.5 28.3 41 52 A A E -F 52 0A 15 11,-2.6 11,-2.6 -2,-0.3 2,-0.6 -0.991 25.5-116.5-142.7 147.9 -3.6 2.6 25.8 42 53 A W E -F 51 0A 151 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.796 35.2-159.6 -80.8 124.5 -2.8 5.7 23.9 43 54 A V E -F 50 0A 1 7,-2.9 7,-2.0 -2,-0.6 2,-0.6 -0.952 6.2-156.3-111.8 122.1 -3.4 4.9 20.2 44 55 A Q E -FG 49 232A 58 188,-2.9 188,-1.9 -2,-0.5 5,-0.3 -0.880 17.5-176.8 -95.3 121.8 -1.8 7.0 17.5 45 56 A G - 0 0 3 3,-2.9 3,-0.3 -2,-0.6 114,-0.0 -0.382 44.7 -91.5-100.2-174.3 -3.6 6.8 14.2 46 57 A A S S+ 0 0 13 1,-0.2 144,-0.1 -2,-0.1 3,-0.1 0.759 124.9 32.8 -69.4 -21.6 -2.7 8.4 10.8 47 58 A T S S- 0 0 7 1,-0.2 2,-0.3 115,-0.2 -1,-0.2 0.400 130.6 -43.7-118.1 -0.7 -4.8 11.5 11.6 48 59 A G - 0 0 30 -3,-0.3 -3,-2.9 142,-0.1 2,-0.3 -0.974 60.5 -98.6 162.5-160.0 -4.5 11.9 15.4 49 60 A G E +F 44 0A 31 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.982 27.7 172.2-156.9 157.7 -4.6 9.9 18.6 50 61 A K E -F 43 0A 91 -7,-2.0 -7,-2.9 -2,-0.3 2,-0.4 -0.977 36.4 -96.4-162.5 161.7 -6.9 9.0 21.4 51 62 A R E +F 42 0A 129 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.717 42.5 176.3 -88.9 132.6 -7.1 6.7 24.5 52 63 A Y E -F 41 0A 8 -11,-2.6 -11,-2.6 -2,-0.4 2,-0.2 -0.960 24.9-116.0-135.9 157.9 -8.9 3.3 24.1 53 64 A R E -FH 40 73A 80 20,-0.5 20,-3.0 -2,-0.3 -13,-0.3 -0.616 21.3-124.1 -94.4 152.6 -9.5 0.3 26.2 54 65 A W E - H 0 72A 45 -15,-2.2 -17,-2.6 -2,-0.2 18,-0.2 -0.647 25.6-124.4 -84.1 146.4 -8.3 -3.3 25.9 55 66 A T E -F 36 0A 3 16,-2.9 -19,-0.3 -19,-0.3 3,-0.1 -0.379 32.3 -99.4 -74.9 165.3 -10.8 -6.1 25.8 56 67 A T - 0 0 54 -21,-2.5 15,-0.4 1,-0.2 -1,-0.2 -0.236 67.0 -59.6 -67.7 178.0 -10.5 -9.0 28.2 57 68 A D - 0 0 115 13,-0.1 2,-0.4 -3,-0.1 13,-0.2 -0.414 56.5-168.5 -71.9 140.0 -8.8 -12.1 26.8 58 69 A R E - I 0 69A 27 11,-2.6 11,-2.8 -2,-0.1 2,-0.5 -0.938 24.2-121.9-121.4 144.6 -10.4 -13.8 23.7 59 70 A K E - I 0 68A 88 -2,-0.4 -47,-2.5 9,-0.2 2,-0.5 -0.755 30.6-161.9 -82.8 130.2 -9.6 -17.2 22.2 60 71 A V E -BI 11 67A 0 7,-3.3 7,-2.0 -2,-0.5 2,-1.5 -0.970 12.6-142.4-121.1 122.0 -8.7 -16.6 18.6 61 72 A H E + I 0 66A 69 -51,-2.6 -51,-0.5 -2,-0.5 5,-0.2 -0.630 28.5 178.2 -89.8 81.7 -8.8 -19.5 16.1 62 73 A L E > - I 0 65A 10 -2,-1.5 3,-2.2 3,-0.6 -53,-0.0 -0.509 41.9-117.9 -78.4 153.5 -5.8 -19.0 13.9 63 74 A A T 3 S+ 0 0 56 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 0.782 118.7 55.4 -59.7 -26.2 -4.9 -21.4 11.1 64 75 A T T 3 S- 0 0 66 1,-0.3 -1,-0.3 42,-0.0 2,-0.1 0.432 131.8 -67.9 -85.9 -0.8 -1.6 -22.0 13.0 65 76 A G E < -I 62 0A 32 -3,-2.2 -3,-0.6 2,-0.1 -1,-0.3 -0.232 60.7 -68.5 123.8 149.1 -3.6 -22.9 16.1 66 77 A K E +I 61 0A 131 -5,-0.2 2,-0.3 -3,-0.1 -5,-0.2 -0.366 52.8 171.3 -71.9 142.3 -5.8 -21.2 18.7 67 78 A V E -I 60 0A 42 -7,-2.0 -7,-3.3 -2,-0.1 2,-0.4 -0.899 34.8-105.2-139.0 168.3 -4.3 -18.7 21.0 68 79 A T E +I 59 0A 64 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.853 43.7 170.8 -99.5 136.0 -5.5 -16.1 23.6 69 80 A H E -I 58 0A 19 -11,-2.8 -11,-2.6 -2,-0.4 2,-0.4 -0.999 27.9-143.3-146.6 145.6 -5.4 -12.5 22.6 70 81 A S - 0 0 38 -2,-0.3 2,-0.3 -13,-0.2 -43,-0.3 -0.903 23.4-155.3-108.3 138.8 -6.6 -9.1 23.9 71 82 A F - 0 0 0 -15,-0.4 -16,-2.9 -2,-0.4 2,-0.4 -0.784 19.6-113.0-111.0 150.8 -7.8 -6.5 21.3 72 83 A L E -dH 28 54A 0 -45,-2.7 -43,-2.6 -2,-0.3 2,-0.9 -0.711 27.5-137.4 -73.8 132.3 -8.0 -2.8 21.3 73 84 A H E +dH 29 53A 35 -20,-3.0 -20,-0.5 -2,-0.4 -43,-0.2 -0.820 32.6 168.6 -92.8 109.0 -11.6 -1.6 21.3 74 85 A V > + 0 0 2 -45,-2.5 3,-1.6 -2,-0.9 -22,-0.1 -0.787 13.8 176.0-123.6 86.8 -11.6 1.3 18.8 75 86 A P T 3 S+ 0 0 76 0, 0.0 -1,-0.1 0, 0.0 -45,-0.1 0.771 80.3 62.0 -68.8 -17.5 -15.2 2.2 18.0 76 87 A D T 3 S+ 0 0 67 84,-0.1 86,-0.1 85,-0.0 -46,-0.1 0.643 83.5 99.2 -73.7 -14.7 -13.9 5.2 15.8 77 88 A C S < S- 0 0 10 -3,-1.6 83,-0.1 -48,-0.1 84,-0.1 -0.536 73.1-137.7 -82.7 138.6 -12.1 2.8 13.5 78 89 A P S S+ 0 0 55 0, 0.0 -1,-0.1 0, 0.0 -48,-0.1 0.830 81.5 12.6 -65.9 -32.3 -13.8 1.9 10.2 79 90 A Y S S- 0 0 68 -50,-0.0 -61,-0.1 -60,-0.0 2,-0.1 -0.968 85.8 -94.7-139.9 152.8 -13.0 -1.9 10.2 80 91 A P - 0 0 24 0, 0.0 -61,-2.8 0, 0.0 2,-0.4 -0.459 49.3-142.1 -62.3 144.8 -11.7 -4.5 12.7 81 92 A L E -cE 19 28A 8 -53,-1.7 -53,-2.3 -63,-0.2 2,-0.8 -0.963 17.3-154.8-122.3 131.6 -8.0 -4.8 12.1 82 93 A L E -c 20 0A 1 -63,-2.7 -61,-3.0 -2,-0.4 -58,-0.2 -0.907 34.5-171.4-101.6 108.1 -5.7 -7.8 12.1 83 94 A G >> - 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