==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 04-MAR-09 3GI0 . COMPND 2 MOLECULE: COVALENT DIMER [L-ALA51,D-ALA51'] HIV-1 PROTEASE; . SOURCE 2 SYNTHETIC: YES; . AUTHOR V.Y.TORBEEV,S.B.H.KENT . 418 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18649.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 791189.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 198 47.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 101 24.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 7 1.7 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 . 9 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 9 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 0 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 RESIDUES PER ALPHA HELIX . 3 2 2 0 0 0 0 0 0 2 0 0 0 0 3 0 3 0 0 0 0 1 1 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 21 6 0 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 3 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 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 50 0, 0.0 309,-3.9 0, 0.0 202,-2.3 0.000 360.0 360.0 360.0 152.1 -2.7 6.5 34.1 2 2 A Q E -Ab 202 310A 107 307,-3.9 309,-3.9 308,-2.1 308,-2.1 -0.990 360.0-165.8-113.8 128.2 1.1 6.1 34.0 3 3 A I E -Ab 201 311A 34 307,-3.9 309,-3.9 198,-2.8 198,-2.5 -0.970 6.1-153.8-125.5 124.8 2.1 3.0 32.2 4 4 A T E - b 0 312A 75 307,-3.9 309,-3.8 308,-0.8 308,-0.8 -0.357 17.5-127.8 -93.7 175.2 5.5 1.4 32.3 5 5 A L E S+ b 0 313A 0 307,-3.8 309,-3.7 308,-0.9 308,-0.9 0.121 72.9 109.2-121.4 20.9 6.9 -0.7 29.6 6 6 A W E S+ b 0 314A 180 307,-3.7 309,-3.8 308,-1.1 308,-1.1 0.779 93.7 27.7 -67.1 -23.6 8.1 -4.0 31.2 7 7 A K E S- b 0 315A 170 307,-3.8 309,-3.8 308,-2.1 308,-2.1 -0.870 112.7 -74.4-124.0 163.1 5.1 -5.7 29.5 8 8 A R E -Cb 316 317A 80 307,-3.8 2,-2.5 308,-1.0 310,-2.5 -0.340 49.4-117.0 -52.4 132.5 3.3 -4.7 26.2 9 9 A P E + 0 0 5 0, 0.0 309,-3.8 0, 0.0 15,-2.5 -0.394 51.3 168.1 -75.4 67.5 1.1 -1.7 27.0 10 10 A L E +Db 23 318A 64 307,-3.8 309,-3.8 -2,-2.5 308,-1.4 -0.659 5.8 173.8 -86.4 131.5 -2.2 -3.5 26.3 11 11 A V E -Db 22 319A 15 307,-3.8 309,-3.8 11,-2.8 11,-2.6 -0.909 34.4-106.1-130.5 159.7 -5.4 -1.7 27.3 12 12 A T E -Db 21 320A 79 307,-3.8 309,-3.8 308,-1.4 55,-2.0 -0.710 37.5-172.1 -83.9 137.5 -9.0 -2.3 26.9 13 13 A I E -DE 20 66A 1 307,-3.8 309,-3.9 7,-3.3 7,-2.2 -0.875 18.5-138.5-121.8 157.9 -10.8 -0.1 24.4 14 14 A R E +DE 19 65A 74 307,-3.9 309,-3.9 51,-2.2 51,-2.5 -0.992 32.5 160.7-114.1 131.9 -14.5 0.3 23.5 15 15 A I E > -Df 18 323A 3 307,-3.9 309,-3.9 3,-2.4 3,-2.3 -0.985 66.1 -2.3-155.3 130.6 -15.3 0.6 19.8 16 16 A G E 3 S-Gf 325 324A 46 307,-3.9 309,-3.7 308,-1.1 308,-1.1 0.739 128.3 -61.0 53.8 29.7 -18.6 0.0 17.9 17 17 A G E 3 S+ f 0 325A 62 307,-3.7 309,-3.7 308,-1.0 308,-1.0 0.435 118.1 103.7 79.6 1.2 -20.2 -1.0 21.3 18 18 A Q E < S-Df 15 326A 99 307,-3.7 309,-3.8 -3,-2.3 -3,-2.4 -0.760 70.0-119.6-112.5 156.8 -17.7 -3.9 21.7 19 19 A L E +Df 14 327A 113 307,-3.8 309,-3.8 308,-1.5 308,-1.5 -0.814 34.2 171.9 -95.2 140.4 -14.6 -4.4 23.9 20 20 A K E -Df 13 328A 38 307,-3.8 309,-3.8 -7,-2.2 -7,-3.3 -0.946 30.3-125.4-138.0 159.0 -11.2 -5.1 22.4 21 21 A E E +Df 12 329A 116 307,-3.8 309,-3.8 308,-1.8 308,-1.8 -0.890 37.4 171.9-101.9 138.9 -7.7 -5.2 23.7 22 22 A A E -Df 11 330A 0 307,-3.8 309,-3.8 -11,-2.6 -11,-2.8 -0.989 31.8-113.4-149.3 156.6 -5.1 -3.0 21.9 23 23 A L E -Dh 10 84A 1 307,-3.8 309,-3.8 60,-3.1 62,-3.3 -0.750 23.7-129.4 -93.0 127.7 -1.5 -1.8 22.2 24 24 A L E - h 0 85A 0 307,-3.8 309,-3.8 -15,-2.5 308,-1.5 -0.717 38.3-170.7 -74.6 114.1 -0.8 1.9 23.0 25 25 A D E + f 0 333A 0 307,-3.8 309,-3.9 60,-2.7 3,-1.6 -0.857 31.0 177.2-126.4 95.0 1.7 2.4 20.1 26 26 A T E S+ f 0 334A 0 307,-3.9 309,-3.7 308,-1.2 308,-1.2 0.705 86.3 63.0 -67.5 -19.2 3.9 5.5 19.8 27 27 A G E S+ f 0 335A 2 307,-3.7 309,-3.8 308,-1.0 385,-1.7 0.413 89.0 85.0 -86.4 4.7 5.5 3.9 16.7 28 28 A A E - f 0 336A 0 307,-3.8 309,-3.9 308,-1.6 59,-3.3 -0.912 57.6-163.9-110.0 127.6 2.2 3.8 14.8 29 29 A D E S+ f 0 337A 22 307,-3.9 309,-3.9 391,-2.8 59,-1.2 0.857 80.4 31.9 -67.0 -37.8 1.0 6.9 12.8 30 30 A D E S- f 0 338A 29 307,-3.9 309,-3.9 308,-1.3 308,-1.3 -0.672 84.1-106.3-123.6 172.3 -2.4 5.3 12.7 31 31 A T E - f 0 339A 2 307,-3.9 309,-3.9 308,-1.7 45,-2.9 -0.888 35.2-173.4-104.8 124.5 -4.8 3.0 14.6 32 32 A V E -if 76 340A 0 307,-3.9 309,-3.8 308,-1.7 52,-3.1 -0.977 3.5-177.1-127.3 124.3 -5.2 -0.5 13.2 33 33 A I E - f 0 341A 1 307,-3.8 309,-4.0 43,-3.1 45,-2.3 -0.941 32.8-100.7-121.9 143.5 -7.7 -3.1 14.5 34 34 A E E - f 0 342A 78 307,-4.0 309,-3.9 308,-0.7 308,-0.7 -0.001 65.7 -61.9 -52.0 159.0 -8.2 -6.7 13.4 35 35 A E E S+ f 0 343A 139 307,-3.9 309,-4.0 308,-1.0 308,-1.0 -0.206 78.7 140.9 -50.9 134.8 -11.0 -7.5 11.0 36 36 A X E - f 0 344A 18 307,-4.0 309,-3.9 308,-2.4 308,-2.4 -0.962 56.1 -90.1-169.3 162.2 -14.3 -6.6 12.7 37 37 A N E - f 0 345A 155 307,-3.9 309,-4.0 308,-1.6 308,-1.6 -0.796 43.0-176.1 -88.9 124.6 -17.7 -5.2 11.9 38 38 A L B -S 346 0B 15 307,-4.0 308,-2.0 308,-2.0 2,-0.3 -0.990 28.5-128.0-122.4 122.5 -17.7 -1.4 12.4 39 39 A P S S+ 0 0 97 0, 0.0 309,-3.9 0, 0.0 2,-0.2 -0.591 76.2 76.4 -63.3 134.6 -20.8 0.7 12.0 40 40 A G E S-t 348 0C 48 307,-3.9 309,-3.8 308,-1.8 308,-1.8 -0.816 84.9 -87.1 143.2 167.6 -19.6 3.3 9.6 41 41 A X E -t 349 0C 198 307,-3.8 309,-3.7 308,-1.9 308,-1.9 -0.856 47.6-165.3-106.7 149.6 -18.8 3.8 5.9 42 42 A W E -t 350 0C 129 307,-3.7 309,-3.8 308,-1.7 308,-1.7 -0.920 16.6-158.2-136.8 163.6 -15.2 2.9 4.7 43 43 A K B -U 351 0D 114 307,-3.8 15,-3.1 308,-2.1 323,-3.1 -0.984 36.0 -94.6-138.9 149.7 -12.8 3.2 1.8 44 44 A P + 0 0 107 0, 0.0 309,-3.8 0, 0.0 2,-0.3 -0.364 46.8 167.2 -66.5 139.1 -9.7 1.1 0.8 45 45 A K E -j 353 0A 68 307,-3.8 309,-3.8 308,-2.3 11,-3.1 -0.939 26.2-139.8-142.0 157.5 -6.3 2.2 2.0 46 46 A X E -jK 354 55A 107 307,-3.8 309,-3.8 308,-2.0 308,-2.0 -0.987 21.6-177.1-116.8 139.3 -2.8 0.6 2.2 47 47 A I E -jK 355 54A 0 307,-3.8 309,-3.9 7,-2.2 7,-2.5 -0.939 13.7-133.5-134.1 159.1 -0.5 1.1 5.1 48 48 A G E +jL 356 361A 0 307,-3.9 309,-4.0 373,-3.4 373,-2.4 -0.724 22.1 166.6-120.0 160.0 3.0 -0.0 5.9 49 49 A G E -j 357 0A 1 307,-4.0 309,-2.5 311,-2.3 308,-1.4 -0.700 57.4 -54.5-149.1-164.6 5.0 -1.6 8.7 50 50 A I E S+j 358 0A 4 307,-3.0 309,-1.8 308,-1.0 308,-1.8 0.860 131.8 29.0 -54.8 -35.3 8.2 -3.3 9.5 51 51 A A E S-jM 359 358A 16 307,-9.9 309,-1.2 103,-2.0 308,-1.2 0.374 122.6 -67.4-116.4 6.5 7.9 -5.9 6.8 52 52 A G E -j 360 0A 4 307,-2.6 309,-3.8 305,-2.1 -3,-2.1 -0.966 67.1 -43.0 142.4-153.4 5.9 -4.3 3.9 53 53 A F E -j 361 0A 125 307,-3.8 309,-3.9 308,-1.5 308,-1.6 -0.826 36.7-167.0-119.3 149.2 2.3 -3.1 3.2 54 54 A I E -jK 362 47A 19 307,-3.9 309,-3.9 -7,-2.5 -7,-2.2 -0.923 25.6-116.4-126.2 157.8 -1.2 -4.4 3.9 55 55 A K E +jK 363 46A 165 307,-3.9 309,-3.9 308,-1.5 308,-1.5 -0.772 40.3 176.0 -90.3 135.8 -4.7 -3.4 2.5 56 56 A V E -j 364 0A 8 307,-3.9 309,-3.8 -11,-3.1 -11,-2.1 -0.869 34.2-112.5-131.6 169.6 -7.1 -2.0 5.2 57 57 A R E -jN 365 77A 54 307,-3.8 309,-3.9 20,-2.6 20,-2.4 -0.935 31.1-145.2-102.7 119.8 -10.6 -0.5 5.4 58 58 A Q E -jN 366 76A 26 307,-3.9 309,-3.7 -15,-3.1 308,-1.5 -0.797 17.0-175.1 -89.9 116.5 -10.4 3.2 6.4 59 59 A Y E -jN 367 75A 9 307,-3.7 309,-3.7 16,-2.7 16,-2.7 -0.943 12.3-151.1-109.6 126.0 -13.3 4.3 8.7 60 60 A D E +j 368 0A 81 307,-3.7 309,-4.0 308,-1.2 308,-1.2 -0.611 65.6 10.5 -97.0 153.4 -13.4 8.0 9.6 61 61 A Q E S+j 369 0A 161 307,-4.0 309,-4.0 308,-1.1 308,-1.1 0.861 77.2 163.4 56.7 49.2 -14.8 9.8 12.6 62 62 A I E - N 0 73A 10 307,-4.0 11,-2.3 11,-2.7 319,-2.3 -0.850 37.4-127.1 -98.4 125.6 -15.3 6.6 14.7 63 63 A P E + N 0 72A 86 0, 0.0 309,-3.8 0, 0.0 -47,-0.6 -0.555 33.3 175.9 -69.5 137.7 -15.7 7.1 18.5 64 64 A V E - o 0 372A 5 307,-3.8 309,-3.7 7,-2.5 308,-2.2 -0.993 20.9-150.4-143.3 131.4 -13.3 4.9 20.6 65 65 A E E -Eo 14 373A 41 307,-3.7 309,-3.9 -51,-2.5 -51,-2.2 -0.943 12.7-166.8-109.4 125.8 -12.9 4.9 24.3 66 66 A I E > S-EP 13 69A 0 307,-3.9 309,-3.8 3,-3.0 3,-2.1 -0.938 74.5 -27.0-119.1 111.3 -9.4 4.1 25.4 67 67 A X E 3 S-Qo 376 375A 56 307,-3.8 309,-3.6 -55,-2.0 308,-1.1 0.881 128.4 -49.3 47.3 39.9 -9.0 3.2 29.1 68 68 A G E 3 S+ o 0 376A 47 307,-3.6 309,-3.8 308,-1.1 308,-1.1 0.472 114.6 120.1 84.2 -3.7 -12.1 5.4 29.7 69 69 A H E < -Po 66 377A 38 307,-3.8 309,-3.7 -3,-2.1 -3,-3.0 -0.863 59.9-129.2 -99.9 132.6 -10.7 8.4 27.6 70 70 A K E + o 0 378A 164 307,-3.7 309,-3.9 308,-1.2 308,-1.2 -0.524 31.9 164.6 -90.1 144.0 -12.7 9.4 24.6 71 71 A A E - o 0 379A 4 307,-3.9 309,-3.8 308,-2.4 -7,-2.5 -0.939 19.2-161.1-143.0 157.8 -11.4 9.9 21.1 72 72 A I E + o 0 380A 94 307,-3.8 309,-3.9 308,-1.7 308,-1.7 -0.899 45.2 101.4-141.6 114.2 -13.2 10.2 17.7 73 73 A G E - o 0 381A 9 307,-3.9 309,-3.9 -11,-2.3 -11,-2.7 -0.916 66.6 -32.5-172.0-167.3 -11.1 9.6 14.7 74 74 A T E - o 0 382A 34 307,-3.9 309,-3.9 308,-1.2 308,-1.2 -0.466 44.5-173.0 -79.5 134.8 -9.9 7.3 11.9 75 75 A V E - o 0 383A 0 307,-3.9 309,-3.9 -16,-2.7 -16,-2.7 -0.999 10.3-152.2-129.7 128.6 -9.7 3.6 12.5 76 76 A L E -io 32 384A 0 307,-3.9 309,-3.9 -45,-2.9 -43,-3.1 -0.861 7.9-156.8-101.7 135.1 -8.2 1.2 10.0 77 77 A V E + o 0 385A 1 307,-3.9 309,-3.9 -20,-2.4 -20,-2.6 -0.946 39.6 96.9-117.2 123.5 -9.5 -2.4 9.9 78 78 A G E S-Ro 386 387A 2 307,-3.9 308,-2.3 308,-2.3 2,-2.0 -0.973 77.5 -41.4-179.1-175.3 -7.3 -5.1 8.5 79 79 A P + 0 0 75 0, 0.0 309,-3.7 0, 0.0 76,-0.3 -0.382 65.6 151.4 -73.0 62.5 -4.8 -8.0 9.1 80 80 A T - 0 0 13 307,-3.7 308,-1.4 -2,-2.0 -45,-0.1 -0.734 49.0-133.0 -86.6 144.3 -2.6 -6.5 11.7 81 81 A P S S+ 0 0 64 0, 0.0 309,-3.9 0, 0.0 2,-0.3 0.775 92.1 19.5 -66.7 -25.0 -0.9 -9.1 14.1 82 82 A V E S- s 0 390A 24 307,-3.9 309,-3.8 308,-2.2 308,-2.2 -0.991 89.2-107.5-141.5 138.4 -1.9 -7.0 17.2 83 83 A N E - s 0 391A 13 307,-3.8 309,-3.9 308,-1.2 -60,-3.1 -0.526 44.9-164.6 -61.9 134.5 -4.6 -4.3 17.6 84 84 A I E -hs 23 392A 0 307,-3.9 309,-3.9 -52,-3.1 308,-1.8 -0.970 25.0-151.8-133.5 135.2 -2.8 -0.9 17.9 85 85 A I E -hs 24 393A 0 307,-3.9 309,-3.8 -62,-3.3 -60,-2.7 -0.934 32.3-166.6 -98.5 114.7 -3.8 2.6 19.0 86 86 A G E >> - s 0 394A 0 307,-3.8 309,-3.9 308,-0.7 4,-2.3 -0.257 37.2 -80.3 -98.8-173.1 -1.6 4.9 17.1 87 87 A R H 3> S+Ts 396 395A 31 307,-3.9 309,-3.9 -59,-3.3 4,-2.4 0.754 117.1 71.6 -63.9 -27.5 -0.7 8.6 17.4 88 88 A N H 34 S+ s 0 396A 37 307,-3.9 309,-3.8 -59,-1.2 308,-1.1 0.889 116.2 24.0 -58.5 -36.3 -3.8 9.8 15.6 89 89 A L H <> S+ s 0 397A 0 307,-3.8 309,-3.7 -3,-1.4 4,-1.4 0.731 114.6 65.6 -95.6 -30.1 -5.9 8.8 18.7 90 90 A L H <>S+ s 0 398A 0 307,-3.7 309,-3.7 -4,-2.3 5,-2.4 0.908 102.2 52.0 -58.3 -39.1 -3.0 8.9 21.3 91 91 A T E <5S+ s 0 399A 33 307,-3.7 309,-3.9 -4,-2.4 308,-1.1 0.866 103.9 56.8 -63.7 -33.6 -2.9 12.6 20.7 92 92 A Q E 45S+ s 0 400A 88 307,-3.9 309,-3.9 308,-1.1 308,-1.1 0.819 108.4 46.2 -69.8 -27.8 -6.7 13.0 21.3 93 93 A I E <5S- s 0 401A 1 307,-3.9 309,-4.0 -4,-1.4 211,-1.3 0.386 117.7-112.9 -95.0 4.3 -6.4 11.4 24.8 94 94 A G E 5 + s 0 402A 29 307,-4.0 309,-3.9 308,-1.0 308,-1.0 0.762 54.0 170.8 71.4 33.1 -3.4 13.6 25.7 95 95 A X E < + s 0 403A 4 307,-3.9 309,-3.8 -5,-2.4 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