==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 18-FEB-11 3QRM . COMPND 2 MOLECULE: PROTEASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HUMAN IMMUNODEFICIENCY VIRUS TYPE 1 (B . AUTHOR I.LINDEMANN,A.HEINE,G.KLEBE . 198 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9948.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 7.1 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 . 23 11.6 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 . 7 3.5 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 1 0 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 RESIDUES PER ALPHA HELIX . 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 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 86 0, 0.0 198,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 165.3 -0.6 4.4 4.9 2 2 A Q E -A 198 0A 129 196,-0.2 2,-0.5 197,-0.1 196,-0.2 -0.980 360.0-163.1-110.6 125.4 -0.3 6.8 2.0 3 3 A I E -A 197 0A 36 194,-3.0 194,-2.5 -2,-0.5 2,-0.1 -0.939 3.6-152.7-115.4 122.3 0.7 10.3 3.0 4 4 A T - 0 0 70 -2,-0.5 3,-0.3 192,-0.2 192,-0.1 -0.359 15.8-129.6 -85.1 173.4 0.2 13.2 0.7 5 5 A L S S+ 0 0 1 190,-0.3 186,-0.2 1,-0.2 185,-0.1 0.102 71.7 112.6-120.1 22.6 2.3 16.3 0.9 6 6 A W S S+ 0 0 200 185,-0.1 2,-0.3 2,-0.1 -1,-0.2 0.835 94.4 17.2 -58.2 -34.6 -0.2 19.2 1.0 7 7 A K S S- 0 0 162 -3,-0.3 -1,-0.0 1,-0.0 0, 0.0 -0.854 111.3 -65.6-130.2 170.4 1.1 19.8 4.5 8 8 A R - 0 0 116 -2,-0.3 2,-2.0 1,-0.1 119,-0.1 -0.317 50.3-120.3 -57.4 135.8 4.2 18.7 6.4 9 9 A P + 0 0 5 0, 0.0 15,-2.6 0, 0.0 2,-0.3 -0.519 47.2 170.5 -81.6 77.3 4.2 14.9 6.9 10 10 A L E +D 23 0B 64 -2,-2.0 2,-0.3 13,-0.2 13,-0.2 -0.690 5.1 173.1 -90.0 138.4 4.2 14.8 10.7 11 11 A V E -D 22 0B 19 11,-2.7 11,-2.8 -2,-0.3 2,-0.4 -0.922 34.9-102.8-135.8 164.1 3.7 11.6 12.6 12 12 A T E -D 21 0B 91 -2,-0.3 55,-1.4 9,-0.2 2,-0.3 -0.729 39.7-175.8 -87.2 136.7 3.8 10.5 16.3 13 13 A I E -DE 20 66B 2 7,-3.0 7,-2.3 -2,-0.4 2,-0.5 -0.879 19.5-141.1-125.5 160.7 6.9 8.6 17.3 14 14 A K E +DE 19 65B 99 51,-2.1 51,-2.4 -2,-0.3 2,-0.3 -0.992 30.6 159.2-123.5 123.8 8.0 7.0 20.6 15 15 A I E > -DE 18 64B 1 3,-2.5 3,-2.4 -2,-0.5 49,-0.1 -0.994 65.7 -3.1-146.2 134.8 11.6 7.3 21.6 16 16 A G T 3 S- 0 0 49 47,-0.6 21,-0.1 -2,-0.3 3,-0.1 0.823 128.8 -58.1 54.0 33.2 13.3 6.9 25.0 17 17 A G T 3 S+ 0 0 59 1,-0.2 2,-0.4 0, 0.0 -1,-0.3 0.539 116.4 111.0 76.5 6.5 9.9 6.3 26.5 18 18 A Q E < -D 15 0B 80 -3,-2.4 -3,-2.5 2,-0.0 2,-0.4 -0.878 64.1-131.3-114.3 146.8 8.6 9.7 25.3 19 19 A L E +D 14 0B 129 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.811 34.5 170.0 -90.3 134.6 6.0 10.6 22.6 20 20 A K E -D 13 0B 29 -7,-2.3 -7,-3.0 -2,-0.4 2,-0.5 -0.964 34.9-120.8-140.5 155.9 7.1 13.2 20.1 21 21 A E E +D 12 0B 119 -2,-0.3 62,-0.4 -9,-0.2 2,-0.3 -0.855 39.7 178.4 -92.4 132.5 5.9 14.7 16.8 22 22 A A E -D 11 0B 0 -11,-2.8 -11,-2.7 -2,-0.5 2,-0.4 -0.964 27.4-120.1-139.9 157.0 8.3 14.2 14.0 23 23 A L E -Df 10 84B 3 60,-2.8 62,-3.3 -2,-0.3 2,-0.9 -0.800 20.8-131.0 -99.3 128.1 8.6 15.0 10.3 24 24 A L E - f 0 85B 0 -15,-2.6 2,-0.6 -2,-0.4 62,-0.1 -0.710 37.0-174.3 -77.7 109.2 9.1 12.2 7.7 25 25 A D > + 0 0 15 60,-2.7 3,-1.5 -2,-0.9 62,-0.3 -0.843 27.2 179.6-124.4 97.7 12.0 13.7 5.8 26 26 A T T 3 S+ 0 0 0 -2,-0.6 -1,-0.1 1,-0.3 98,-0.1 0.668 85.7 61.3 -70.3 -15.2 13.4 12.1 2.7 27 27 A G T 3 S+ 0 0 19 81,-0.1 2,-0.6 96,-0.1 -1,-0.3 0.563 87.9 87.0 -86.3 -9.8 15.9 14.9 2.3 28 28 A A < - 0 0 18 -3,-1.5 59,-3.1 57,-0.2 60,-0.2 -0.815 58.0-164.5 -95.1 121.7 17.6 14.1 5.6 29 29 A D S S+ 0 0 50 -2,-0.6 59,-1.2 57,-0.2 2,-0.3 0.869 78.0 34.8 -64.3 -35.5 20.3 11.4 5.7 30 30 A D S S- 0 0 52 57,-0.2 2,-0.4 56,-0.1 57,-0.2 -0.773 85.0-108.5-124.1 160.0 20.0 11.1 9.4 31 31 A T E -g 75 0B 0 43,-0.5 45,-2.8 -2,-0.3 2,-0.4 -0.752 34.1-169.6 -89.0 132.4 17.4 11.2 12.1 32 32 A V E -gH 76 84B 7 52,-1.8 52,-3.1 -2,-0.4 2,-0.3 -0.980 3.6-174.6-132.1 124.1 17.6 14.3 14.4 33 33 A I E -g 77 0B 0 43,-3.1 45,-2.3 -2,-0.4 3,-0.2 -0.885 29.8-103.9-121.5 144.5 15.6 14.8 17.6 34 34 A E - 0 0 78 -2,-0.3 -1,-0.1 43,-0.2 49,-0.0 -0.112 68.2 -55.3 -56.9 161.0 15.3 17.8 19.9 35 35 A E S S+ 0 0 111 43,-0.2 2,-0.3 45,-0.1 -1,-0.2 -0.118 80.7 133.9 -47.4 127.1 17.2 17.8 23.2 36 36 A M - 0 0 14 -3,-0.2 2,-0.4 2,-0.0 -3,-0.1 -0.957 55.7 -92.2-164.9 163.3 16.4 14.7 25.3 37 37 A S + 0 0 101 -2,-0.3 -2,-0.0 -21,-0.1 0, 0.0 -0.694 39.0 178.2 -86.2 135.8 18.2 12.0 27.3 38 38 A L - 0 0 17 -2,-0.4 2,-0.1 2,-0.1 24,-0.0 -0.978 27.9-114.2-132.8 150.2 19.1 8.7 25.6 39 39 A P + 0 0 98 0, 0.0 2,-0.1 0, 0.0 -23,-0.0 -0.437 69.7 28.2 -80.4 155.0 21.0 5.8 27.1 40 40 A G S S- 0 0 66 -2,-0.1 -2,-0.1 19,-0.1 2,-0.1 -0.339 94.2 -31.6 100.3-176.2 24.5 4.6 26.0 41 41 A R - 0 0 89 -2,-0.1 19,-0.6 19,-0.1 2,-0.3 -0.401 54.7-175.6 -78.0 156.7 27.6 6.1 24.5 42 42 A W E -I 59 0B 128 17,-0.1 17,-0.2 -2,-0.1 15,-0.0 -0.969 12.9-155.9-146.6 162.1 27.6 9.1 22.1 43 43 A K E -I 58 0B 111 15,-1.3 15,-3.1 -2,-0.3 2,-0.1 -0.980 30.4-101.9-137.0 152.4 30.0 11.1 20.0 44 44 A P E +I 57 0B 82 0, 0.0 2,-0.3 0, 0.0 13,-0.2 -0.390 39.7 175.2 -76.3 154.7 29.7 14.6 18.7 45 45 A K E -I 56 0B 74 11,-2.0 11,-2.9 -2,-0.1 2,-0.5 -0.982 23.9-136.5-151.8 150.8 28.8 15.4 15.1 46 46 A M E +I 55 0B 109 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.959 24.1 177.5-110.8 134.3 28.1 18.5 13.0 47 47 A I E +I 54 0B 23 7,-2.3 7,-2.8 -2,-0.5 2,-0.3 -0.953 8.6 164.5-131.1 153.6 25.2 18.6 10.6 48 48 A G E +I 53 0B 36 -2,-0.3 2,-0.3 5,-0.3 5,-0.2 -0.930 17.4 153.3-158.1-179.9 24.0 21.3 8.4 49 49 A G E > +I 52 0B 22 3,-1.7 3,-1.9 -2,-0.3 100,-0.1 -0.860 66.9 0.3-178.6-151.7 22.1 22.7 5.5 50 50 A I T 3 S+ 0 0 24 -2,-0.3 101,-1.1 1,-0.3 102,-0.4 -0.355 130.3 24.9 -57.4 133.8 20.5 26.0 4.6 51 51 A G T 3 S- 0 0 34 128,-0.3 2,-0.3 100,-0.2 -1,-0.3 0.018 122.3 -83.1 97.9 -27.3 21.2 28.5 7.4 52 52 A G E < -I 49 0B 25 -3,-1.9 -3,-1.7 100,-0.2 99,-0.4 -0.881 58.0 -45.0 129.4-163.7 24.3 26.8 8.7 53 53 A F E -I 48 0B 141 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.3 -0.769 34.7-162.5-114.5 153.3 25.4 23.9 10.9 54 54 A I E -I 47 0B 20 -7,-2.8 -7,-2.3 -2,-0.3 2,-0.4 -0.950 22.9-119.8-126.8 155.3 24.5 22.7 14.4 55 55 A K E +I 46 0B 137 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.806 36.8 176.4 -93.2 134.7 26.3 20.4 16.8 56 56 A V E -I 45 0B 3 -11,-2.9 -11,-2.0 -2,-0.4 2,-0.5 -0.872 31.0-116.8-130.7 164.2 24.5 17.2 17.8 57 57 A R E -IJ 44 77B 52 20,-2.7 20,-2.5 -2,-0.3 2,-0.7 -0.903 27.5-141.7-101.0 129.9 25.2 14.1 19.9 58 58 A Q E -IJ 43 76B 34 -15,-3.1 -15,-1.3 -2,-0.5 2,-0.4 -0.834 18.8-176.4 -97.0 117.4 25.2 10.8 18.0 59 59 A Y E -IJ 42 75B 11 16,-2.7 16,-2.8 -2,-0.7 3,-0.3 -0.932 12.2-151.3-107.8 134.0 23.6 7.8 19.7 60 60 A D E + 0 0 71 -19,-0.6 14,-0.2 -2,-0.4 -19,-0.1 -0.622 67.0 21.9-103.2 162.5 23.7 4.4 18.0 61 61 A Q E S+ 0 0 161 -2,-0.2 2,-0.5 1,-0.2 -1,-0.2 0.901 77.2 160.6 53.2 50.8 21.4 1.4 18.2 62 62 A I E - J 0 73B 11 11,-2.6 11,-1.9 -3,-0.3 2,-0.4 -0.876 34.4-134.5-103.0 133.0 18.4 3.4 19.5 63 63 A I E + J 0 72B 101 -2,-0.5 -47,-0.6 9,-0.2 2,-0.4 -0.712 26.0 177.9 -88.2 134.8 14.9 2.0 19.1 64 64 A I E -EJ 15 71B 1 7,-2.8 7,-2.2 -2,-0.4 2,-0.6 -0.999 21.5-144.9-134.0 138.1 12.1 4.2 17.8 65 65 A E E -EJ 14 70B 68 -51,-2.4 -51,-2.1 -2,-0.4 2,-0.5 -0.923 19.1-176.2-102.7 123.5 8.5 3.4 17.1 66 66 A I E > S-EJ 13 69B 0 3,-2.9 3,-2.2 -2,-0.6 -53,-0.2 -0.973 70.9 -26.1-123.4 115.1 7.1 5.3 14.1 67 67 A C T 3 S- 0 0 54 -55,-1.4 -1,-0.1 -2,-0.5 -54,-0.1 0.886 127.2 -48.8 45.7 46.0 3.4 4.8 13.3 68 68 A G T 3 S+ 0 0 56 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.553 116.2 116.4 75.0 6.3 3.4 1.4 14.9 69 69 A H E < - J 0 66B 67 -3,-2.2 -3,-2.9 2,-0.0 2,-0.3 -0.946 57.0-145.0-107.6 122.3 6.5 0.3 13.1 70 70 A K E + J 0 65B 155 -2,-0.5 2,-0.3 -5,-0.2 -5,-0.2 -0.648 25.5 168.5 -86.4 138.3 9.6 -0.4 15.3 71 71 A A E - J 0 64B 9 -7,-2.2 -7,-2.8 -2,-0.3 2,-0.4 -0.978 21.1-147.5-144.3 154.3 13.0 0.4 13.9 72 72 A I E + J 0 63B 86 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.970 39.1 104.6-125.7 142.7 16.5 0.6 15.3 73 73 A G E - 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