==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 06-JUL-10 3NU6 . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS 1; . AUTHOR C.H.SHEN,I.T.WEBER . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 127 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 36.9 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.5 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 . 20 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 13 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 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 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 RESIDUES PER ALPHA HELIX . 0 3 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 0 0 PARALLEL BRIDGES PER LADDER . 2 2 3 0 0 2 1 3 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 0 1 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 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 P 0 0 81 0, 0.0 198,-2.1 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.4 0.2 -3.6 -18.1 2 2 A Q E -A 198 0A 128 196,-0.2 2,-0.5 197,-0.2 196,-0.2 -0.989 360.0-163.1-111.5 124.6 0.1 -6.0 -21.0 3 3 A I E -A 197 0A 36 194,-3.1 194,-2.6 -2,-0.5 2,-0.1 -0.944 4.2-151.9-115.1 117.8 -0.7 -9.5 -20.0 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.331 15.0-131.3 -77.0 168.1 -0.0 -12.5 -22.3 5 5 A L S S+ 0 0 1 190,-0.4 186,-0.2 1,-0.2 185,-0.1 0.145 74.0 108.5-120.6 21.9 -2.1 -15.6 -22.2 6 6 A W S S+ 0 0 183 185,-0.1 2,-0.3 184,-0.1 -1,-0.2 0.801 94.1 23.9 -60.8 -31.5 0.4 -18.4 -22.1 7 7 A K S S- 0 0 169 -3,-0.3 0, 0.0 1,-0.0 0, 0.0 -0.836 111.5 -70.9-125.3 165.1 -0.6 -18.8 -18.5 8 8 A R - 0 0 111 -2,-0.3 2,-1.8 1,-0.1 119,-0.1 -0.348 51.4-119.0 -54.7 132.3 -3.8 -18.0 -16.6 9 9 A P + 0 0 3 0, 0.0 15,-2.6 0, 0.0 2,-0.4 -0.546 48.4 170.3 -81.1 81.0 -4.0 -14.2 -16.2 10 10 A L E +D 23 0B 86 -2,-1.8 2,-0.3 13,-0.2 13,-0.2 -0.746 7.2 171.6 -94.7 139.1 -4.0 -14.0 -12.4 11 11 A V E -D 22 0B 18 11,-2.7 11,-2.7 -2,-0.4 2,-0.4 -0.916 35.4 -99.7-134.9 166.7 -3.6 -10.8 -10.5 12 12 A T E -D 21 0B 65 -2,-0.3 55,-2.4 9,-0.2 2,-0.3 -0.732 39.5-177.3 -85.5 135.7 -3.8 -9.7 -6.9 13 13 A I E -DE 20 66B 2 7,-2.9 7,-2.3 -2,-0.4 2,-0.4 -0.863 19.6-143.2-125.2 160.3 -7.0 -8.1 -5.7 14 14 A K E +DE 19 65B 99 51,-2.1 51,-2.4 -2,-0.3 2,-0.4 -0.993 28.5 161.8-124.5 123.3 -8.2 -6.5 -2.4 15 15 A I E > -DE 18 64B 1 3,-2.4 3,-2.2 -2,-0.4 49,-0.1 -0.997 68.0 -3.6-142.8 130.0 -11.8 -7.0 -1.4 16 16 A G T 3 S- 0 0 50 47,-0.6 3,-0.1 -2,-0.4 21,-0.1 0.845 129.8 -57.3 59.6 30.3 -13.3 -6.6 2.0 17 17 A G T 3 S+ 0 0 65 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.493 115.8 117.5 79.5 -0.0 -9.8 -5.9 3.5 18 18 A Q E < -D 15 0B 84 -3,-2.2 -3,-2.4 2,-0.0 2,-0.4 -0.864 60.5-137.7-109.7 134.1 -8.6 -9.3 2.1 19 19 A L E +D 14 0B 128 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.765 34.3 164.9 -85.5 133.9 -5.9 -10.0 -0.4 20 20 A K E -D 13 0B 29 -7,-2.3 -7,-2.9 -2,-0.4 2,-0.4 -0.956 37.3-116.9-141.6 161.2 -6.8 -12.6 -2.9 21 21 A E E -D 12 0B 100 -2,-0.3 62,-0.5 -9,-0.2 2,-0.3 -0.860 38.7-178.3 -95.2 135.6 -5.6 -14.0 -6.3 22 22 A A E -D 11 0B 0 -11,-2.7 -11,-2.7 -2,-0.4 2,-0.4 -0.981 26.2-121.1-141.2 152.8 -8.1 -13.6 -9.2 23 23 A L E -Df 10 84B 4 60,-3.0 62,-3.2 -2,-0.3 2,-0.8 -0.761 21.6-132.4 -89.5 125.2 -8.5 -14.5 -12.8 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.2 -0.780 35.5-174.1 -76.2 110.5 -9.1 -11.7 -15.3 25 25 A D > - 0 0 15 60,-2.7 3,-1.5 -2,-0.8 62,-0.4 -0.863 29.4-179.5-126.7 100.6 -11.9 -13.2 -17.3 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.704 87.8 61.5 -68.9 -19.3 -13.4 -11.7 -20.4 27 27 A G T 3 S+ 0 0 13 81,-0.1 2,-0.5 96,-0.1 -1,-0.3 0.510 87.4 85.3 -84.1 -6.3 -15.9 -14.6 -20.7 28 28 A A < - 0 0 17 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.851 62.1-159.6 -97.8 122.6 -17.5 -13.8 -17.3 29 29 A D S S+ 0 0 61 -2,-0.5 59,-1.4 57,-0.2 2,-0.3 0.903 78.5 21.0 -63.5 -41.5 -20.3 -11.2 -17.4 30 30 A D S S- 0 0 51 57,-0.2 2,-0.2 56,-0.1 57,-0.1 -0.890 89.6 -95.6-130.7 159.7 -19.9 -10.5 -13.6 31 31 A T E -g 75 0B 0 43,-0.6 45,-2.7 -2,-0.3 2,-0.4 -0.524 35.0-166.8 -75.8 132.9 -17.3 -10.9 -10.9 32 32 A V E -gH 76 84B 6 52,-2.0 52,-3.0 -2,-0.2 2,-0.3 -0.995 4.6-173.4-132.6 121.6 -17.5 -14.0 -8.8 33 33 A I E -g 77 0B 0 43,-2.8 45,-2.2 -2,-0.4 47,-0.2 -0.876 30.8-100.7-116.8 146.4 -15.5 -14.4 -5.5 34 34 A E - 0 0 68 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.145 67.0 -59.2 -58.1 160.0 -15.1 -17.4 -3.2 35 35 A E S S+ 0 0 103 43,-0.4 2,-0.3 45,-0.2 -1,-0.2 -0.113 79.3 133.5 -55.3 128.1 -17.2 -17.5 -0.1 36 36 A M - 0 0 15 -3,-0.2 2,-0.3 2,-0.0 -3,-0.1 -0.939 56.4 -92.2-162.1 163.1 -16.5 -14.5 2.2 37 37 A S + 0 0 108 -2,-0.3 0, 0.0 -21,-0.1 0, 0.0 -0.637 39.9 179.1 -83.5 136.6 -18.5 -12.0 4.2 38 38 A L - 0 0 19 -2,-0.3 2,-0.1 2,-0.1 24,-0.0 -0.984 28.3-108.3-132.5 151.6 -19.4 -8.7 2.5 39 39 A P S S+ 0 0 99 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.368 71.2 22.5 -76.1 158.6 -21.4 -5.8 4.0 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.253 95.2 -27.8 88.8-172.2 -24.9 -4.8 3.0 41 41 A R - 0 0 227 -2,-0.1 19,-0.5 19,-0.1 2,-0.3 -0.381 53.7-174.9 -76.4 152.8 -27.9 -6.4 1.4 42 42 A W E -I 59 0B 125 17,-0.2 17,-0.2 -2,-0.1 15,-0.0 -0.953 11.2-157.9-143.0 162.6 -27.7 -9.3 -1.1 43 43 A K E -I 58 0B 114 15,-1.4 15,-3.1 -2,-0.3 2,-0.0 -0.989 30.4-101.7-139.3 151.4 -30.1 -11.3 -3.3 44 44 A P E +I 57 0B 89 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.303 38.8 174.9 -75.4 154.7 -29.7 -14.8 -4.7 45 45 A K E -I 56 0B 77 11,-2.1 11,-2.9 -2,-0.0 2,-0.4 -0.981 24.3-137.0-150.0 154.0 -28.7 -15.4 -8.3 46 46 A M E -I 55 0B 118 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.986 19.3-166.7-115.6 131.1 -27.9 -18.5 -10.5 47 47 A I E -I 54 0B 30 7,-2.5 7,-2.4 -2,-0.4 2,-0.3 -0.924 8.1-150.7-119.9 141.4 -25.0 -18.3 -12.9 48 48 A G E +I 53 0B 45 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.832 31.6 116.7-116.1 151.4 -24.4 -20.8 -15.7 49 49 A G E > -I 52 0B 20 3,-2.1 3,-2.0 -2,-0.3 2,-0.2 -0.849 65.7 -5.5-173.6-152.3 -21.4 -22.1 -17.5 50 50 A I T 3 S+ 0 0 20 1,-0.3 101,-2.5 -2,-0.2 102,-0.6 -0.460 131.1 17.1 -62.7 130.7 -19.5 -25.3 -18.2 51 51 A G T 3 S- 0 0 33 128,-0.2 2,-0.4 100,-0.2 -1,-0.3 0.287 123.3 -84.1 88.6 -10.7 -20.9 -28.1 -16.0 52 52 A G E < S-I 49 0B 27 -3,-2.0 -3,-2.1 100,-0.1 2,-0.2 -0.883 72.0 -19.6 117.8-146.9 -24.2 -26.2 -15.3 53 53 A F E -I 48 0B 137 -2,-0.4 2,-0.4 -5,-0.2 -5,-0.2 -0.697 38.0-157.5-110.4 157.0 -25.2 -23.6 -12.8 54 54 A M E -I 47 0B 18 -7,-2.4 -7,-2.5 -2,-0.2 2,-0.4 -0.995 19.9-130.1-129.7 137.3 -24.0 -22.3 -9.4 55 55 A K E +I 46 0B 147 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.723 36.4 172.8 -83.4 132.9 -26.1 -20.4 -6.8 56 56 A V E -I 45 0B 4 -11,-2.9 -11,-2.1 -2,-0.4 2,-0.5 -0.870 34.2-116.7-134.6 164.9 -24.5 -17.2 -5.6 57 57 A R E -IJ 44 77B 50 20,-2.4 20,-2.4 -2,-0.3 2,-0.6 -0.931 28.7-143.1-100.4 127.4 -25.2 -14.2 -3.5 58 58 A Q E -IJ 43 76B 32 -15,-3.1 -15,-1.4 -2,-0.5 2,-0.4 -0.866 18.0-176.7 -98.8 118.5 -25.3 -10.8 -5.3 59 59 A Y E -IJ 42 75B 10 16,-2.7 16,-2.8 -2,-0.6 3,-0.3 -0.930 12.7-150.9-110.2 132.0 -23.9 -7.8 -3.5 60 60 A D E + 0 0 71 -19,-0.5 14,-0.2 -2,-0.4 -19,-0.1 -0.646 67.4 22.7-103.5 159.5 -24.0 -4.4 -5.2 61 61 A Q E S+ 0 0 164 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.921 77.4 156.7 56.9 50.3 -21.8 -1.4 -4.9 62 62 A I E - J 0 73B 17 11,-2.5 11,-1.9 -3,-0.3 2,-0.4 -0.882 35.3-136.6-105.3 133.4 -18.7 -3.3 -3.6 63 63 A I E + J 0 72B 104 -2,-0.4 -47,-0.6 9,-0.2 2,-0.4 -0.747 23.3 178.8 -91.0 134.3 -15.2 -1.8 -4.1 64 64 A I E -EJ 15 71B 0 7,-2.7 7,-2.2 -2,-0.4 2,-0.6 -0.993 23.7-141.2-129.4 139.9 -12.3 -4.0 -5.2 65 65 A E E -EJ 14 70B 76 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.6 -0.935 21.5-165.9 -96.1 120.8 -8.8 -3.0 -5.9 66 66 A I E > -EJ 13 69B 0 3,-3.3 3,-2.1 -2,-0.6 -53,-0.2 -0.951 69.1 -31.6-119.0 110.0 -7.6 -4.9 -9.0 67 67 A A T 3 S- 0 0 41 -55,-2.4 -1,-0.2 -2,-0.6 -54,-0.1 0.867 129.4 -42.9 46.6 42.1 -3.8 -4.9 -9.6 68 68 A G T 3 S+ 0 0 56 -56,-0.2 2,-0.5 1,-0.2 -1,-0.3 0.368 117.8 112.7 92.6 -6.3 -3.7 -1.4 -8.0 69 69 A H E < - J 0 66B 72 -3,-2.1 -3,-3.3 2,-0.0 2,-0.3 -0.926 59.9-138.6-109.0 122.3 -6.8 -0.1 -9.7 70 70 A K E + J 0 65B 175 -2,-0.5 2,-0.3 -5,-0.3 -5,-0.2 -0.550 29.3 165.8 -79.1 138.6 -10.0 0.8 -7.8 71 71 A A E - J 0 64B 9 -7,-2.2 -7,-2.7 -2,-0.3 2,-0.4 -0.984 20.5-150.2-147.1 153.9 -13.3 -0.2 -9.2 72 72 A I E + J 0 63B 84 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.972 38.8 96.4-127.0 141.7 -16.9 -0.5 -7.8 73 73 A G E - 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