==== 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 VIRAL PROTEIN 13-JUL-10 3NXD . COMPND 2 MOLECULE: MAJOR CAPSID PROTEIN VP1; . SOURCE 2 ORGANISM_SCIENTIFIC: JC POLYOMAVIRUS; . AUTHOR U.NEU,L.J.STROEH,T.STEHLE . 1297 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48190.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 797 61.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 446 34.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 10 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 116 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 141 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 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 . 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 0 0 PARALLEL BRIDGES PER LADDER . 35 9 11 0 10 5 5 10 0 0 0 5 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 10 0 0 5 0 5 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 25 C E 0 0 157 0, 0.0 260,-2.5 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 130.4 27.6 21.6 65.4 2 26 C V E +A 260 0A 57 258,-0.2 258,-0.2 1,-0.0 2,-0.0 -0.879 360.0 173.3-104.8 119.9 28.1 17.9 65.0 3 27 C L E - 0 0 44 256,-2.5 257,-0.1 -2,-0.6 -1,-0.0 0.042 38.3 -29.4-104.1-147.1 29.0 15.9 68.2 4 28 C E E - 0 0 96 254,-0.1 255,-2.2 1,-0.1 2,-0.3 -0.263 55.2-112.4 -77.6 154.5 29.5 12.2 69.1 5 29 C V E -A 258 0A 47 253,-0.2 2,-0.3 1,-0.0 253,-0.2 -0.670 32.4-123.1 -79.8 134.7 27.9 9.1 67.6 6 30 C K - 0 0 93 251,-3.0 251,-0.3 -2,-0.3 2,-0.2 -0.625 29.6-157.3 -78.1 135.1 25.5 7.3 70.0 7 31 C T + 0 0 123 -2,-0.3 2,-0.1 249,-0.1 3,-0.1 -0.530 39.7 80.0-107.3 178.4 26.4 3.6 70.6 8 32 C G S > S- 0 0 46 -2,-0.2 3,-1.0 1,-0.1 4,-0.1 -0.398 88.0 -69.8 107.9 170.6 24.3 0.6 71.7 9 33 C V G > S+ 0 0 146 1,-0.2 3,-0.8 -2,-0.1 -1,-0.1 0.885 129.8 47.8 -67.4 -42.0 22.0 -1.8 69.9 10 34 C D G 3 S+ 0 0 115 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.322 91.8 83.2 -83.4 7.8 19.1 0.7 69.4 11 35 C S G < S+ 0 0 0 -3,-1.0 246,-2.1 245,-0.1 2,-0.3 0.432 85.0 62.9 -92.3 -1.3 21.5 3.3 68.0 12 36 C I E < +B 256 0A 101 -3,-0.8 2,-0.3 244,-0.2 244,-0.2 -0.941 58.7 177.1-124.7 144.9 21.5 1.9 64.5 13 37 C T E -B 255 0A 35 242,-2.1 242,-2.8 -2,-0.3 2,-0.4 -0.951 16.7-139.0-141.1 166.1 18.7 1.5 61.9 14 38 C E E -B 254 0A 96 -2,-0.3 2,-0.5 240,-0.2 240,-0.2 -0.982 4.9-161.0-132.0 135.1 18.3 0.3 58.4 15 39 C V E +B 253 0A 12 238,-2.7 238,-2.9 -2,-0.4 2,-0.4 -0.974 15.7 174.7-115.7 128.0 16.2 1.6 55.4 16 40 C E E +B 252 0A 73 -2,-0.5 2,-0.3 236,-0.2 236,-0.2 -0.996 16.7 123.3-137.9 128.8 15.5 -0.8 52.5 17 41 C C E -B 251 0A 28 234,-2.1 234,-2.8 -2,-0.4 2,-0.4 -0.985 46.7-112.7-169.4 170.9 13.3 -0.1 49.5 18 42 C F E -B 250 0A 78 -2,-0.3 2,-0.6 232,-0.2 232,-0.2 -0.950 18.5-148.0-118.0 138.9 12.9 0.2 45.7 19 43 C L E -B 249 0A 10 230,-2.7 230,-2.3 -2,-0.4 38,-0.1 -0.951 18.5-140.5-105.6 120.4 12.3 3.3 43.8 20 44 C T - 0 0 30 -2,-0.6 208,-0.1 228,-0.2 228,-0.1 -0.489 22.6-110.4 -76.8 147.0 10.2 2.8 40.7 21 45 C P - 0 0 4 0, 0.0 2,-0.4 0, 0.0 11,-0.2 -0.418 16.1-148.6 -75.9 155.4 11.1 4.7 37.5 22 46 C E B +F 55 0B 8 33,-0.6 33,-3.3 1,-0.1 12,-0.0 -0.769 34.5 152.3-124.5 85.1 8.9 7.4 36.1 23 47 C M S S- 0 0 1 -2,-0.4 12,-0.2 31,-0.3 221,-0.2 0.579 72.7 -84.1 -93.1 -14.2 9.3 7.3 32.3 24 48 C G - 0 0 24 10,-0.2 10,-0.2 28,-0.1 28,-0.1 -0.106 41.7-141.7 135.9 -38.0 5.9 8.7 31.3 25 49 C D - 0 0 38 8,-2.1 6,-0.2 5,-0.3 9,-0.2 0.925 16.9-167.5 45.4 70.3 3.6 5.6 31.3 26 50 C P + 0 0 35 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.726 62.4 2.9 -65.7 -26.6 1.6 6.5 28.2 27 51 C D S > S- 0 0 79 24,-0.1 3,-1.2 8,-0.0 -3,-0.0 -0.872 87.1 -83.1-146.2-174.4 -1.1 3.9 28.8 28 52 C E T 3 S+ 0 0 149 -2,-0.3 3,-0.2 1,-0.2 905,-0.2 0.582 124.8 45.2 -67.5 -13.8 -2.4 1.2 31.2 29 53 C H T 3 S+ 0 0 43 1,-0.1 888,-0.3 903,-0.0 -1,-0.2 0.460 100.0 70.6-106.0 -4.9 -0.0 -1.4 29.7 30 54 C L X + 0 0 24 -3,-1.2 3,-2.1 886,-0.1 -5,-0.3 -0.068 51.2 153.9-119.4 33.9 3.2 0.7 29.6 31 55 C R T 3 S+ 0 0 25 1,-0.3 3,-0.1 -3,-0.2 -9,-0.1 -0.420 76.7 26.7 -57.1 128.4 4.5 1.3 33.1 32 56 C G T 3 S+ 0 0 0 1,-0.4 214,-2.7 -11,-0.2 2,-0.3 0.309 109.3 90.2 95.7 -7.8 8.3 1.8 32.8 33 57 C F B < -H 245 0C 0 -3,-2.1 -8,-2.1 212,-0.2 -1,-0.4 -0.833 66.8-136.1-113.8 155.1 8.1 3.1 29.2 34 58 C S - 0 0 0 210,-1.7 18,-0.2 -2,-0.3 -10,-0.2 -0.572 38.1 -87.6 -93.0 169.1 7.7 6.6 27.8 35 59 C K - 0 0 86 16,-2.9 209,-0.4 -12,-0.2 -1,-0.1 -0.458 65.7 -78.0 -63.1 150.0 5.3 7.6 25.0 36 60 C S - 0 0 36 207,-0.1 2,-0.5 1,-0.1 207,-0.2 -0.244 56.0-107.5 -52.1 140.6 7.0 7.2 21.6 37 61 C I - 0 0 6 205,-2.7 205,-0.3 -3,-0.1 2,-0.3 -0.650 36.5-168.0 -84.1 120.7 9.4 10.0 20.9 38 62 C S - 0 0 83 -2,-0.5 2,-0.5 203,-0.1 328,-0.1 -0.738 15.4-132.0-102.2 155.6 8.3 12.6 18.3 39 63 C I - 0 0 38 -2,-0.3 316,-0.2 325,-0.1 315,-0.1 -0.927 24.2-117.5-110.7 130.2 10.4 15.3 16.7 40 64 C S - 0 0 17 314,-2.9 6,-0.1 -2,-0.5 316,-0.1 -0.261 19.0-123.6 -62.3 150.8 9.1 18.9 16.5 41 65 C D S S+ 0 0 132 4,-0.2 2,-0.3 315,-0.1 -1,-0.1 0.807 93.7 12.3 -66.7 -33.9 8.7 20.5 13.1 42 66 C T S S- 0 0 54 1,-0.1 3,-0.3 456,-0.0 314,-0.3 -0.902 81.2-109.8-137.0 166.5 11.0 23.4 13.9 43 67 C F S > S+ 0 0 26 -2,-0.3 3,-1.1 1,-0.2 -1,-0.1 0.908 117.0 49.2 -64.0 -43.5 13.5 24.1 16.7 44 68 C E T 3 S+ 0 0 123 1,-0.2 -1,-0.2 91,-0.1 92,-0.1 0.683 104.2 60.4 -71.2 -20.4 11.3 26.9 18.2 45 69 C S T 3 + 0 0 47 -3,-0.3 -1,-0.2 90,-0.1 -4,-0.2 0.267 67.4 143.9 -94.9 10.6 8.2 24.7 18.2 46 70 C D < + 0 0 2 -3,-1.1 90,-2.8 -6,-0.1 309,-0.1 -0.330 15.5 161.7 -51.4 117.7 9.6 22.0 20.5 47 71 C S - 0 0 65 307,-0.2 90,-0.1 88,-0.2 -1,-0.1 -0.566 18.9-165.2-145.7 72.9 6.6 20.9 22.6 48 72 C P - 0 0 6 0, 0.0 2,-0.1 0, 0.0 5,-0.1 -0.382 20.7-123.9 -67.3 137.4 7.1 17.5 24.3 49 73 C N > - 0 0 97 1,-0.1 3,-1.6 88,-0.1 4,-0.3 -0.444 24.6-111.3 -73.7 154.4 4.0 15.8 25.8 50 74 C R G > S+ 0 0 117 1,-0.3 3,-1.8 2,-0.2 -1,-0.1 0.889 115.5 53.0 -54.6 -47.4 4.0 14.9 29.5 51 75 C D G 3 S+ 0 0 43 1,-0.3 -16,-2.9 -17,-0.1 -1,-0.3 0.487 102.8 60.8 -73.4 -1.4 4.0 11.1 28.9 52 76 C M G < S+ 0 0 8 -3,-1.6 -1,-0.3 -18,-0.2 -2,-0.2 0.434 91.7 82.3 -97.3 -4.6 7.1 11.5 26.6 53 77 C L S < S- 0 0 3 -3,-1.8 -1,-0.1 -4,-0.3 2,-0.0 -0.886 71.0-143.7-112.5 110.0 9.2 13.0 29.4 54 78 C P - 0 0 9 0, 0.0 116,-2.5 0, 0.0 117,-0.4 -0.393 24.3-155.8 -60.7 143.9 11.0 10.8 32.0 55 79 C C B -FG 22 169B 8 -33,-3.3 -33,-0.6 114,-0.3 2,-0.1 -0.827 21.9 -92.6-121.0 160.5 11.0 12.4 35.4 56 80 C Y - 0 0 0 112,-2.7 110,-0.6 -2,-0.3 111,-0.4 -0.475 39.6-134.2 -64.3 140.4 13.2 12.2 38.5 57 81 C S E -I 228 0C 5 171,-2.9 171,-1.8 -2,-0.1 2,-0.3 -0.783 26.4-179.1 -95.5 145.4 12.0 9.6 41.1 58 82 C V E -I 227 0C 23 -2,-0.3 2,-0.4 169,-0.2 169,-0.2 -0.995 12.6-176.8-146.8 138.7 11.9 10.5 44.8 59 83 C A E -I 226 0C 29 167,-2.8 167,-3.0 -2,-0.3 2,-0.6 -0.997 11.4-158.1-132.9 132.1 10.9 8.8 48.0 60 84 C R E -I 225 0C 135 -2,-0.4 165,-0.2 165,-0.2 -2,-0.0 -0.960 17.5-162.2-105.3 119.1 10.8 10.3 51.5 61 85 C I E -I 224 0C 34 163,-3.1 163,-2.8 -2,-0.6 2,-0.2 -0.893 14.6-129.7-109.1 124.6 11.1 7.6 54.1 62 86 C P E -I 223 0C 97 0, 0.0 161,-0.2 0, 0.0 160,-0.1 -0.516 24.6-155.6 -69.7 135.6 10.1 8.1 57.8 63 87 C L - 0 0 16 159,-3.0 3,-0.1 -2,-0.2 -48,-0.0 -0.625 39.1 -66.5-105.1 166.3 12.7 7.0 60.3 64 88 C P - 0 0 64 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.323 66.8-101.0 -53.3 131.6 12.2 5.9 63.9 65 89 C N - 0 0 100 -3,-0.1 2,-0.2 1,-0.0 3,-0.2 -0.367 45.0-167.7 -62.8 125.5 11.1 9.0 65.8 66 90 C L + 0 0 15 1,-0.2 -1,-0.0 -2,-0.1 8,-0.0 -0.630 57.6 37.4-107.8 170.0 13.9 10.7 67.8 67 91 C N + 0 0 77 -2,-0.2 -1,-0.2 1,-0.1 -2,-0.0 0.910 57.7 159.4 55.6 50.8 13.9 13.4 70.5 68 92 C E + 0 0 139 -3,-0.2 2,-0.3 2,-0.1 -1,-0.1 0.772 65.3 54.0 -71.0 -28.9 10.7 12.2 72.3 69 93 C D 0 0 145 1,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.807 360.0 360.0-104.1 150.1 11.8 14.0 75.4 70 94 C L 0 0 226 -2,-0.3 -2,-0.1 2,-0.0 -1,-0.1 -0.274 360.0 360.0 -71.7 360.0 12.7 17.8 75.4 71 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 72 99 C I 0 0 112 0, 0.0 188,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 130.5 19.2 16.9 69.8 73 100 C L E -C 259 0A 31 186,-0.2 2,-0.3 184,-0.0 186,-0.2 -0.868 360.0-176.7-102.7 139.9 19.7 13.5 68.1 74 101 C M E -C 258 0A 29 184,-2.8 184,-2.9 -2,-0.4 2,-0.4 -0.981 30.7-112.1-131.3 146.8 19.6 13.0 64.3 75 102 C W E -C 257 0A 4 144,-0.5 144,-2.9 -2,-0.3 2,-0.5 -0.643 32.1-155.3 -73.6 131.1 19.8 10.0 62.1 76 103 C E E -CD 256 218A 0 180,-3.0 180,-2.2 -2,-0.4 2,-0.5 -0.958 10.5-135.9-113.6 121.6 23.0 10.0 60.1 77 104 C A E +C 255 0A 0 140,-2.6 178,-0.2 -2,-0.5 3,-0.1 -0.665 32.3 165.8 -77.6 121.7 23.2 8.1 56.8 78 105 C V E + 0 0 22 176,-3.0 131,-3.3 -2,-0.5 132,-0.6 0.828 53.9 18.0-106.6 -46.2 26.5 6.2 56.7 79 106 C T E -CE 254 208A 19 175,-1.2 175,-1.5 129,-0.2 2,-0.4 -0.924 55.4-159.0-134.4 156.6 26.5 3.6 54.0 80 107 C L E -CE 253 207A 0 127,-2.3 127,-3.1 -2,-0.3 2,-0.4 -0.999 5.8-170.6-137.6 131.6 24.5 2.8 50.8 81 108 C K E +C 252 0A 38 171,-2.3 171,-2.2 -2,-0.4 2,-0.3 -0.989 27.0 162.7-112.6 133.9 24.1 -0.4 48.8 82 109 C T E +C 251 0A 31 -2,-0.4 2,-0.3 123,-0.3 169,-0.2 -0.999 11.6 154.8-152.2 146.7 22.3 0.2 45.5 83 110 C E E -C 250 0A 13 167,-0.9 167,-2.7 -2,-0.3 2,-0.3 -0.969 45.7 -90.8-162.6 162.2 21.7 -1.4 42.1 84 111 C V E -C 249 0A 9 116,-0.4 2,-0.5 -2,-0.3 3,-0.5 -0.610 42.0-136.6 -75.7 133.9 19.3 -1.4 39.1 85 112 C I E S+C 248 0A 6 163,-3.0 163,-0.6 -2,-0.3 875,-0.1 -0.845 79.3 19.1-100.0 125.5 16.5 -4.1 39.5 86 113 C G > + 0 0 1 -2,-0.5 3,-1.4 873,-0.2 4,-0.4 0.770 65.4 155.0 91.9 32.2 15.5 -6.3 36.6 87 114 C V G > S+ 0 0 0 -3,-0.5 3,-1.1 1,-0.3 -2,-0.1 0.817 70.4 60.5 -58.8 -32.8 18.6 -5.8 34.4 88 115 C T G > S+ 0 0 0 1,-0.2 3,-2.2 2,-0.2 -1,-0.3 0.691 83.6 78.8 -71.1 -19.9 17.9 -9.2 32.6 89 116 C S G X S+ 0 0 0 -3,-1.4 3,-2.0 1,-0.3 -1,-0.2 0.807 80.2 70.4 -57.4 -28.7 14.5 -8.0 31.4 90 117 C L G < S+ 0 0 5 -3,-1.1 19,-0.4 -4,-0.4 -1,-0.3 0.493 81.4 75.3 -69.0 -2.6 16.4 -6.1 28.7 91 118 C M G < + 0 0 6 -3,-2.2 2,-1.3 864,-0.1 -1,-0.3 0.524 63.4 109.0 -85.1 -7.7 17.2 -9.5 27.2 92 119 C N < + 0 0 4 -3,-2.0 3,-0.2 863,-0.2 17,-0.1 -0.595 33.6 156.4 -69.1 97.3 13.6 -9.7 25.8 93 120 C V + 0 0 3 -2,-1.3 13,-2.4 1,-0.1 -1,-0.2 0.026 58.7 68.1-110.4 23.5 14.5 -9.3 22.1 94 121 C H + 0 0 3 11,-0.1 730,-3.0 729,-0.1 2,-1.3 0.367 63.1 104.1-124.7 0.7 11.3 -11.0 20.9 95 122 C S S S- 0 0 1 -3,-0.2 732,-0.1 728,-0.2 728,-0.1 -0.570 108.6 -67.3 -95.3 74.9 8.4 -8.7 21.9 96 123 C N S S+ 0 0 25 -2,-1.3 142,-1.7 730,-0.2 -1,-0.2 0.833 89.0 150.0 48.9 42.9 7.5 -7.0 18.5 97 124 C G B -O 237 0D 3 140,-0.2 2,-0.7 -4,-0.1 140,-0.2 -0.171 56.1 -80.9 -87.3-173.0 10.8 -5.1 18.2 98 125 C Q - 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