==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-NOV-01 1KBW . COMPND 2 MOLECULE: MAJOR OUTER MEMBRANE PROTEIN PAN 1; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA GONORRHOEAE; . AUTHOR M.J.BOULANGER,M.E.P.MURPHY . 1812 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 57997.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1391 76.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 222 12.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 454 25.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 6 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.7 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 . 307 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 168 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 81 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 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 0 3 15 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 0 12 12 0 0 0 12 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 . 30 12 7 17 0 12 7 11 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 6 6 6 6 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 13 A E 0 0 178 0, 0.0 25,-0.1 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 30.6 -37.3 -19.5 -4.5 2 14 A L - 0 0 68 23,-0.1 23,-0.2 2,-0.0 2,-0.1 0.701 360.0 -79.0 51.4 143.4 -36.6 -15.8 -4.4 3 15 A P - 0 0 63 0, 0.0 23,-2.8 0, 0.0 2,-0.4 -0.430 49.6-119.7 -69.9 144.1 -38.0 -12.9 -6.6 4 16 A V E -a 26 0A 77 21,-0.2 2,-0.4 -2,-0.1 23,-0.2 -0.732 31.5-177.0 -92.0 134.6 -36.3 -12.7 -10.0 5 17 A I E -a 27 0A 45 21,-2.9 23,-3.2 -2,-0.4 2,-0.8 -0.991 22.8-141.2-133.8 126.6 -34.5 -9.4 -10.9 6 18 A D E -a 28 0A 111 -2,-0.4 23,-0.2 21,-0.2 21,-0.1 -0.780 34.3-125.8 -86.3 115.1 -32.7 -8.6 -14.1 7 19 A A - 0 0 24 21,-2.3 2,-0.8 -2,-0.8 23,-0.2 -0.301 7.9-137.8 -63.9 140.8 -29.7 -6.7 -13.1 8 20 A V - 0 0 90 53,-0.2 2,-0.4 9,-0.1 53,-0.3 -0.893 26.2-171.3 -98.2 108.8 -29.0 -3.2 -14.6 9 21 A T - 0 0 25 -2,-0.8 2,-0.4 51,-0.1 51,-0.2 -0.872 9.0-144.5-105.0 140.1 -25.3 -3.2 -15.4 10 22 A T B -G 59 0B 17 49,-1.2 49,-2.1 -2,-0.4 2,-0.1 -0.808 10.6-124.1-111.5 144.7 -23.7 0.1 -16.4 11 23 A H > - 0 0 74 -2,-0.4 3,-1.0 47,-0.2 145,-0.1 -0.446 62.9 -60.7 -74.8 156.2 -21.0 1.0 -18.8 12 24 A A T 3 S+ 0 0 26 44,-0.4 -1,-0.1 1,-0.2 3,-0.1 -0.446 119.7 29.8 -82.5 143.2 -18.2 2.9 -17.1 13 25 A P T 3 S+ 0 0 35 0, 0.0 143,-2.1 0, 0.0 -1,-0.2 -0.857 109.5 89.4 133.9 -29.9 -18.3 6.2 -15.4 14 26 A E < - 0 0 130 -3,-1.0 45,-0.3 141,-0.2 -4,-0.2 -0.381 62.9-157.4 -76.8 145.8 -21.9 5.2 -14.6 15 27 A V - 0 0 23 139,-0.4 139,-0.1 -2,-0.1 3,-0.1 -0.915 26.3-106.7-119.2 141.6 -23.1 3.2 -11.6 16 28 A P - 0 0 3 0, 0.0 3,-0.1 0, 0.0 -7,-0.1 -0.191 52.3 -78.1 -64.0 161.4 -26.3 1.2 -11.4 17 29 A P - 0 0 92 0, 0.0 -9,-0.1 0, 0.0 3,-0.1 -0.218 56.2 -95.7 -58.2 149.0 -29.2 2.6 -9.3 18 30 A A - 0 0 37 1,-0.1 2,-0.5 -3,-0.1 43,-0.0 -0.352 50.5 -92.5 -64.9 150.0 -29.0 2.2 -5.5 19 31 A I - 0 0 35 43,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.534 40.1-175.4 -70.4 114.7 -30.8 -0.9 -4.2 20 32 A D + 0 0 103 -2,-0.5 2,-0.3 -3,-0.1 -1,-0.1 -0.365 53.9 85.6-107.4 50.7 -34.3 -0.0 -3.2 21 33 A R - 0 0 32 -2,-0.2 -2,-0.0 2,-0.0 0, 0.0 -0.989 55.7-158.4-146.2 147.5 -35.4 -3.4 -1.8 22 34 A D + 0 0 134 -2,-0.3 123,-0.0 2,-0.1 124,-0.0 -0.092 70.0 73.5-120.5 35.7 -35.0 -4.9 1.7 23 35 A Y S S- 0 0 112 122,-0.0 40,-0.1 -20,-0.0 43,-0.0 -0.978 85.3 -95.5-143.8 152.3 -35.3 -8.6 0.8 24 36 A P + 0 0 51 0, 0.0 2,-0.3 0, 0.0 42,-0.1 -0.291 44.5 177.1 -67.2 153.6 -33.1 -11.2 -1.0 25 37 A A - 0 0 0 38,-0.2 42,-2.4 -23,-0.2 2,-0.7 -0.965 37.2-108.7-152.7 164.6 -33.5 -11.9 -4.7 26 38 A K E -ab 4 67A 44 -23,-2.8 -21,-2.9 -2,-0.3 2,-0.7 -0.907 37.6-156.1 -98.2 113.5 -32.1 -13.8 -7.6 27 39 A V E -ab 5 68A 3 40,-3.1 42,-2.2 -2,-0.7 2,-0.6 -0.844 2.2-148.8 -99.2 115.1 -30.3 -11.3 -9.8 28 40 A R E -ab 6 69A 116 -23,-3.2 -21,-2.3 -2,-0.7 2,-0.4 -0.704 17.4-175.7 -84.6 121.2 -29.9 -12.3 -13.4 29 41 A V E - b 0 70A 2 40,-3.0 42,-2.9 -2,-0.6 2,-0.5 -0.949 12.1-156.1-119.1 133.4 -26.8 -10.8 -15.0 30 42 A K E + b 0 71A 142 -2,-0.4 2,-0.4 -23,-0.2 42,-0.2 -0.943 17.4 176.6-110.8 125.0 -25.9 -11.2 -18.7 31 43 A M E - b 0 72A 6 40,-2.7 42,-3.2 -2,-0.5 2,-0.4 -0.987 9.3-171.1-129.2 140.4 -22.3 -10.9 -19.6 32 44 A E E - b 0 73A 75 -2,-0.4 20,-3.4 40,-0.2 2,-0.6 -0.987 14.6-144.2-129.9 138.3 -20.6 -11.4 -23.0 33 45 A T E +Cb 51 74A 0 40,-2.8 42,-2.2 -2,-0.4 2,-0.4 -0.911 25.5 174.5-104.6 123.4 -16.9 -11.5 -23.6 34 46 A V E -C 50 0A 22 16,-1.3 16,-2.2 -2,-0.6 2,-0.5 -0.992 24.1-142.7-132.6 136.2 -15.8 -9.9 -26.9 35 47 A E E +C 49 0A 7 -2,-0.4 2,-0.3 14,-0.2 14,-0.2 -0.817 34.8 158.9 -95.5 130.8 -12.4 -9.2 -28.4 36 48 A K E -C 48 0A 79 12,-2.6 12,-1.8 -2,-0.5 2,-0.4 -0.997 40.6-117.7-155.5 150.7 -12.0 -5.9 -30.2 37 49 A T E +C 47 0A 56 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.740 43.1 160.9 -89.9 130.3 -9.5 -3.4 -31.5 38 50 A M E -C 46 0A 29 8,-2.2 8,-2.5 -2,-0.4 2,-0.5 -0.862 44.8 -81.3-140.0 175.7 -9.9 0.1 -30.0 39 51 A K E +C 45 0A 117 -2,-0.3 6,-0.3 6,-0.2 3,-0.1 -0.702 32.1 178.6 -85.8 124.1 -7.9 3.3 -29.6 40 52 A M E S- 0 0 1 4,-3.1 155,-3.2 -2,-0.5 2,-0.3 0.827 76.3 -19.7 -87.5 -40.7 -5.6 3.2 -26.6 41 53 A D E > S-C 44 0A 33 3,-1.4 3,-2.4 153,-0.2 -1,-0.4 -0.873 104.0 -47.2-153.6 177.3 -4.4 6.7 -27.3 42 54 A D T 3 S- 0 0 115 1,-0.3 3,-0.1 -2,-0.3 127,-0.0 -0.362 129.8 -4.5 -58.3 123.5 -4.3 9.0 -30.4 43 55 A G T 3 S+ 0 0 29 1,-0.2 129,-2.7 -2,-0.1 2,-0.5 0.574 112.4 111.3 69.6 5.3 -3.0 6.9 -33.3 44 56 A V E < -Cd 41 172A 0 -3,-2.4 -4,-3.1 127,-0.2 -3,-1.4 -0.963 46.9-170.9-117.5 120.7 -2.4 4.0 -31.0 45 57 A E E -Cd 39 173A 95 127,-2.1 129,-3.0 -2,-0.5 2,-0.3 -0.801 1.9-171.5-109.7 153.3 -4.6 0.9 -31.3 46 58 A Y E -Cd 38 174A 2 -8,-2.5 -8,-2.2 -2,-0.3 2,-1.2 -0.989 29.1-122.5-142.3 147.6 -4.8 -2.1 -29.0 47 59 A R E -C 37 0A 101 127,-0.5 -10,-0.2 -2,-0.3 2,-0.2 -0.733 39.4-165.8 -92.3 90.0 -6.5 -5.5 -29.2 48 60 A Y E -C 36 0A 0 -12,-1.8 -12,-2.6 -2,-1.2 2,-0.6 -0.503 17.5-149.6 -79.0 145.7 -8.6 -5.4 -26.0 49 61 A W E -C 35 0A 26 85,-2.3 2,-0.2 -14,-0.2 -14,-0.2 -0.977 37.4-175.8-110.5 116.2 -10.3 -8.5 -24.6 50 62 A T E -C 34 0A 0 -16,-2.2 -16,-1.3 -2,-0.6 2,-0.7 -0.717 41.4-128.9-123.4 168.8 -13.4 -7.2 -22.9 51 63 A F E > S-CE 33 54A 0 3,-0.9 3,-0.7 84,-0.3 -18,-0.2 -0.962 102.1 -15.5-108.6 106.4 -16.5 -7.8 -20.8 52 64 A D T 3 S- 0 0 22 -20,-3.4 -1,-0.1 -2,-0.7 -19,-0.1 0.762 125.9 -52.7 68.8 31.3 -19.3 -6.3 -22.9 53 65 A G T 3 S+ 0 0 14 -19,-0.2 2,-0.3 -21,-0.2 -1,-0.2 0.377 114.1 38.2 95.7 -7.7 -17.3 -4.2 -25.3 54 66 A D B < S-E 51 0A 56 -3,-0.7 -3,-0.9 2,-0.1 -1,-0.1 -0.945 85.3 -61.3-160.3-179.4 -15.0 -2.0 -23.3 55 67 A V S S+ 0 0 3 -2,-0.3 2,-0.2 137,-0.2 139,-0.1 -0.987 108.5 28.2-121.4 126.5 -12.7 -1.7 -20.3 56 68 A P S S- 0 0 1 0, 0.0 -44,-0.4 0, 0.0 82,-0.3 0.603 95.4-117.8 -81.5-175.7 -13.8 -2.0 -17.6 57 69 A G - 0 0 1 80,-1.5 82,-0.3 64,-0.2 2,-0.2 -0.111 49.1 -67.6 -72.8-179.8 -16.7 -4.4 -17.8 58 70 A R - 0 0 84 -7,-0.2 -47,-0.2 80,-0.1 2,-0.2 -0.495 55.1-114.2 -72.7 138.6 -20.2 -3.3 -16.8 59 71 A M B -G 10 0B 0 -49,-2.1 -49,-1.2 -45,-0.3 2,-0.4 -0.515 26.0-151.4 -75.0 138.9 -20.6 -2.7 -13.1 60 72 A I E -h 140 0C 1 79,-1.8 81,-3.5 -2,-0.2 2,-0.5 -0.917 7.9-165.9-111.9 136.2 -22.9 -5.0 -11.2 61 73 A R E +h 141 0C 15 -2,-0.4 2,-0.2 -53,-0.3 -53,-0.2 -0.967 20.7 151.3-128.1 115.6 -24.8 -3.8 -8.2 62 74 A V E -h 142 0C 0 79,-2.5 81,-3.0 -2,-0.5 2,-0.4 -0.771 39.5-103.4-132.7 178.3 -26.5 -6.3 -5.8 63 75 A R E > -h 143 0C 19 -2,-0.2 3,-2.6 79,-0.2 50,-0.2 -0.853 42.2 -94.3-110.8 143.4 -27.5 -6.7 -2.2 64 76 A E T 3 S+ 0 0 44 79,-3.0 50,-0.2 -2,-0.4 3,-0.1 -0.282 115.3 27.9 -50.7 126.8 -25.7 -8.8 0.5 65 77 A G T 3 S+ 0 0 11 48,-3.4 -1,-0.3 1,-0.4 49,-0.1 0.249 91.0 130.7 102.2 -14.1 -27.5 -12.1 0.5 66 78 A D < - 0 0 0 -3,-2.6 47,-2.8 47,-0.3 2,-0.6 -0.314 57.6-127.9 -71.1 157.0 -28.6 -12.1 -3.1 67 79 A T E -bF 26 112A 25 -42,-2.4 -40,-3.1 45,-0.2 2,-0.7 -0.937 22.1-151.5-105.0 124.5 -28.1 -15.0 -5.4 68 80 A V E -bF 27 111A 0 43,-3.5 43,-1.7 -2,-0.6 2,-0.7 -0.889 7.4-164.2-103.2 114.0 -26.4 -13.8 -8.6 69 81 A E E -bF 28 110A 58 -42,-2.2 -40,-3.0 -2,-0.7 2,-0.5 -0.875 9.5-160.9-100.4 117.2 -27.2 -15.9 -11.6 70 82 A V E -bF 29 109A 0 39,-3.2 39,-1.7 -2,-0.7 2,-0.8 -0.853 16.2-163.6-105.2 126.2 -24.8 -15.3 -14.5 71 83 A E E -bF 30 108A 77 -42,-2.9 -40,-2.7 -2,-0.5 2,-0.6 -0.922 22.5-166.2-104.1 104.6 -25.4 -16.1 -18.1 72 84 A F E -bF 31 107A 0 35,-3.2 35,-3.9 -2,-0.8 2,-0.4 -0.864 7.1-175.2-100.9 116.0 -21.9 -15.9 -19.5 73 85 A S E -bF 32 106A 24 -42,-3.2 -40,-2.8 -2,-0.6 2,-0.7 -0.932 16.5-153.8-117.0 131.0 -21.5 -15.8 -23.3 74 86 A N E -b 33 0A 3 31,-2.5 30,-2.0 -2,-0.4 31,-0.4 -0.887 34.5-115.1-101.6 113.0 -18.2 -15.8 -25.2 75 87 A N > - 0 0 36 -42,-2.2 3,-2.0 -2,-0.7 30,-0.1 -0.075 19.6-118.7 -46.2 141.5 -18.7 -14.1 -28.6 76 88 A P T 3 S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 -42,-0.1 0.748 111.7 56.3 -53.8 -29.7 -18.4 -16.4 -31.7 77 89 A S T 3 S+ 0 0 72 -42,-0.0 -2,-0.1 2,-0.0 -43,-0.1 0.519 78.9 116.7 -85.1 -5.5 -15.5 -14.3 -33.0 78 90 A S < - 0 0 9 -3,-2.0 4,-0.0 -45,-0.2 -4,-0.0 -0.305 55.2-152.0 -63.1 148.6 -13.3 -14.7 -29.9 79 91 A T S S+ 0 0 103 2,-0.1 -1,-0.1 23,-0.1 23,-0.0 0.492 73.7 32.6-100.6 -6.5 -10.1 -16.5 -30.4 80 92 A V S S- 0 0 39 21,-0.1 -2,-0.0 22,-0.0 2,-0.0 -0.943 88.5 -91.2-145.2 164.6 -9.7 -18.0 -26.9 81 93 A P - 0 0 41 0, 0.0 2,-0.3 0, 0.0 21,-0.2 -0.355 41.0-166.7 -73.0 162.1 -11.8 -19.2 -24.0 82 94 A H B +K 101 0D 0 19,-1.7 19,-2.8 17,-0.2 2,-0.2 -0.981 13.0 164.6-146.7 152.8 -12.9 -16.8 -21.3 83 95 A N - 0 0 6 -2,-0.3 2,-0.4 17,-0.2 42,-0.2 -0.810 28.1-112.6-150.3-169.0 -14.4 -17.0 -17.9 84 96 A V - 0 0 0 11,-0.3 2,-0.6 -2,-0.2 39,-0.2 -0.988 10.6-164.6-146.1 133.8 -14.9 -14.9 -14.8 85 97 A D E -I 122 0C 2 37,-3.2 37,-2.0 -2,-0.4 2,-0.6 -0.972 15.6-159.8-114.3 113.2 -13.6 -14.9 -11.3 86 98 A F E > -I 121 0C 0 8,-2.9 3,-1.7 -2,-0.6 35,-0.2 -0.867 12.5-155.7 -95.7 120.9 -15.7 -12.7 -9.0 87 99 A H T 3 S+ 0 0 3 33,-2.5 -1,-0.1 -2,-0.6 34,-0.1 0.635 97.3 62.7 -68.3 -9.6 -13.9 -11.7 -5.9 88 100 A A T 3 S+ 0 0 0 32,-0.2 27,-0.5 6,-0.1 26,-0.4 0.622 90.0 85.0 -87.3 -14.3 -17.4 -11.3 -4.4 89 101 A A < - 0 0 1 -3,-1.7 2,-0.6 5,-0.2 445,-0.2 -0.712 68.8-144.0 -95.0 140.4 -18.0 -15.0 -4.9 90 102 A T + 0 0 0 22,-0.5 445,-0.2 514,-0.4 2,-0.2 -0.893 61.8 44.8-103.0 119.4 -17.1 -17.7 -2.4 91 103 A G S > S+ 0 0 0 443,-2.8 3,-3.3 -2,-0.6 4,-0.2 -0.697 93.9 4.2 136.7 171.2 -16.0 -21.0 -3.9 92 104 A Q G > S- 0 0 73 480,-0.5 3,-2.8 1,-0.3 5,-0.5 0.175 127.1 -29.0 -27.2 111.9 -13.9 -22.6 -6.7 93 105 A G G > S- 0 0 10 481,-0.7 3,-1.3 440,-0.3 -1,-0.3 0.652 105.9 -78.3 46.9 22.0 -11.9 -19.9 -8.5 94 106 A G G < S- 0 0 0 -3,-3.3 -8,-2.9 1,-0.3 -1,-0.3 0.770 101.2 -39.2 62.0 24.3 -14.7 -17.4 -7.7 95 107 A G G <> S+ 0 0 0 -3,-2.8 4,-1.4 -10,-0.2 -11,-0.3 0.301 109.4 121.2 108.1 -7.5 -16.7 -18.9 -10.5 96 108 A A T <4 S+ 0 0 12 -3,-1.3 4,-0.3 -4,-0.2 -3,-0.2 0.877 76.0 46.6 -55.4 -45.7 -13.8 -19.4 -13.0 97 109 A A T >4 S+ 0 0 70 -5,-0.5 3,-1.0 1,-0.2 -1,-0.2 0.942 115.0 46.0 -64.1 -48.0 -14.3 -23.2 -13.3 98 110 A A T 34 S+ 0 0 51 -6,-0.3 10,-0.2 1,-0.2 -1,-0.2 0.662 115.5 47.6 -69.5 -18.4 -18.1 -22.9 -13.8 99 111 A T T 3< + 0 0 0 -4,-1.4 2,-0.6 -15,-0.2 -1,-0.2 0.284 69.4 135.1-109.5 12.0 -17.8 -20.1 -16.3 100 112 A F < - 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