==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CATALYTIC ANTIBODY 20-DEC-96 1HKL . COMPND 2 MOLECULE: 48G7 FAB; . SOURCE 2 FRAGMENT: CONSTANT DOMAINS OF LIGHT AND HEAVY CHAINS; . AUTHOR G.J.WEDEMAYER,L.H.WANG,P.A.PATTEN,P.G.SCHULTZ,R.C.STEVENS . 431 2 5 4 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19938.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 289 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 162 37.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 1 0.2 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 . 63 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 13 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 0 1 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 PARALLEL BRIDGES PER LADDER . 4 4 3 5 5 6 1 0 1 1 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 1 4 1 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 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 L D 0 0 98 0, 0.0 2,-0.2 0, 0.0 95,-0.1 0.000 360.0 360.0 360.0 120.6 51.7 -15.4 0.2 2 2 L I - 0 0 3 93,-0.3 2,-0.5 24,-0.1 88,-0.1 -0.470 360.0-145.2 -71.2 135.0 51.2 -17.4 3.4 3 3 L Q - 0 0 131 -2,-0.2 23,-0.9 94,-0.1 2,-0.6 -0.894 2.6-150.8-109.6 129.9 47.7 -17.4 4.8 4 4 L M E -A 25 0A 15 94,-0.7 2,-0.8 -2,-0.5 96,-0.3 -0.868 7.0-160.1 -98.1 118.5 46.9 -17.5 8.6 5 5 L T E -A 24 0A 96 19,-2.7 19,-2.4 -2,-0.6 2,-0.3 -0.873 13.8-163.2-103.4 102.5 43.6 -19.2 9.4 6 6 L Q E -A 23 0A 23 -2,-0.8 17,-0.2 17,-0.2 94,-0.0 -0.680 10.0-135.4 -90.0 140.2 42.6 -18.0 12.8 7 7 L S E +A 22 0A 70 15,-2.7 15,-2.9 -2,-0.3 2,-0.1 -0.983 66.4 25.0-153.9 144.1 40.0 -19.8 14.9 8 8 L P - 0 0 43 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.622 55.6-163.9 -85.9 177.3 37.7 -19.4 16.6 9 9 L S S S+ 0 0 88 1,-0.2 94,-2.7 93,-0.2 2,-0.3 0.903 80.2 25.6 -82.3 -48.9 36.2 -16.0 15.5 10 10 L S E +d 103 0B 88 92,-0.2 2,-0.3 94,-0.0 -1,-0.2 -0.849 66.2 175.3-116.2 151.3 34.1 -15.5 18.6 11 11 L L E -d 104 0B 34 92,-1.9 94,-3.2 -2,-0.3 2,-0.5 -0.939 13.2-163.3-157.2 130.3 34.6 -16.9 22.1 12 12 L S E +d 105 0B 29 -2,-0.3 2,-0.3 92,-0.2 94,-0.2 -0.982 24.3 166.3-118.9 116.0 32.7 -16.3 25.3 13 13 L A E -d 106 0B 3 92,-2.6 94,-2.4 -2,-0.5 2,-0.3 -0.825 31.2-118.5-127.9 168.5 34.5 -17.3 28.4 14 14 L S > - 0 0 49 -2,-0.3 3,-1.3 92,-0.2 64,-0.2 -0.744 46.8 -81.0-104.3 153.7 34.2 -16.8 32.2 15 15 L L T 3 S+ 0 0 87 -2,-0.3 64,-0.2 1,-0.3 -1,-0.1 -0.152 117.6 22.0 -49.3 147.6 36.7 -15.1 34.4 16 16 L G T 3 S+ 0 0 46 62,-3.2 -1,-0.3 1,-0.2 2,-0.3 0.685 92.5 143.1 65.0 19.0 39.6 -17.5 35.4 17 17 L E < - 0 0 81 -3,-1.3 61,-1.1 61,-0.4 2,-0.7 -0.643 53.8-124.0 -93.3 147.8 38.9 -19.8 32.4 18 18 L R - 0 0 196 -2,-0.3 2,-0.3 59,-0.2 58,-0.2 -0.836 38.9-179.7 -90.2 114.5 41.7 -21.5 30.5 19 19 L V E - B 0 75A 8 56,-1.8 56,-2.5 -2,-0.7 2,-0.4 -0.862 16.0-162.2-118.9 154.4 41.3 -20.5 26.8 20 20 L S E - B 0 74A 57 -2,-0.3 2,-0.4 54,-0.2 54,-0.2 -0.998 1.1-163.8-139.4 129.1 43.2 -21.4 23.7 21 21 L L E - B 0 73A 0 52,-3.1 52,-2.4 -2,-0.4 2,-0.3 -0.904 13.7-152.9-110.0 142.9 43.3 -19.6 20.3 22 22 L T E -AB 7 72A 43 -15,-2.9 -15,-2.7 -2,-0.4 2,-0.3 -0.906 15.3-177.2-122.8 148.2 44.6 -21.2 17.2 23 23 L a E -AB 6 71A 0 48,-2.2 48,-2.6 -2,-0.3 2,-0.4 -0.915 12.8-158.5-143.0 109.6 46.2 -20.0 14.0 24 24 L R E -AB 5 70A 138 -19,-2.4 -19,-2.7 -2,-0.3 2,-0.3 -0.780 9.8-140.8 -96.0 135.4 47.1 -22.4 11.1 25 25 L A E -A 4 0A 9 44,-1.6 -21,-0.2 -2,-0.4 3,-0.1 -0.662 6.5-152.9 -92.4 144.7 49.7 -21.5 8.5 26 26 L S S S+ 0 0 72 -23,-0.9 2,-0.2 -2,-0.3 -1,-0.1 0.940 86.6 30.7 -77.1 -53.8 49.4 -22.5 4.8 27 27 L Q S S- 0 0 100 -24,-0.1 2,-0.8 42,-0.1 -1,-0.1 -0.670 106.6 -83.0-102.7 162.6 53.1 -22.5 4.2 28 28 L E + 0 0 180 -2,-0.2 41,-0.1 1,-0.2 -1,-0.1 -0.498 46.9 168.6 -68.3 102.0 55.9 -23.4 6.7 29 29 L I > - 0 0 1 -2,-0.8 3,-2.2 40,-0.1 -1,-0.2 0.375 29.5-155.1 -93.5 2.2 56.5 -20.1 8.6 30 30 L N T 3 - 0 0 92 1,-0.3 2,-0.9 2,-0.1 39,-0.1 0.753 65.5 -29.2 16.1 91.5 58.6 -22.1 11.1 31 31 L G T 3 S+ 0 0 22 1,-0.1 2,-2.4 20,-0.0 -1,-0.3 0.028 105.0 116.9 74.5 -29.3 58.5 -20.2 14.4 32 32 L Y < + 0 0 114 -3,-2.2 59,-2.8 -2,-0.9 2,-0.4 -0.294 44.9 114.8 -73.7 62.5 58.1 -16.8 12.8 33 33 L L E -E 90 0B 0 -2,-2.4 18,-3.5 57,-0.2 2,-0.3 -0.978 42.4-165.4-133.5 141.7 54.6 -15.9 14.2 34 34 L G E -E 89 0B 6 55,-2.4 55,-2.5 -2,-0.4 2,-0.4 -0.851 12.4-139.8-123.4 160.5 53.5 -13.3 16.6 35 35 L W E -EF 88 48B 0 13,-2.8 12,-1.6 -2,-0.3 13,-1.3 -0.966 20.4-173.7-120.5 135.3 50.4 -12.7 18.7 36 36 L L E -EF 87 46B 4 51,-2.4 51,-1.4 -2,-0.4 2,-0.4 -0.827 9.2-153.6-122.3 165.3 48.8 -9.2 19.1 37 37 L Q E -EF 86 45B 4 8,-1.8 8,-2.8 -2,-0.3 2,-0.5 -0.997 0.9-161.1-142.3 136.6 46.0 -7.9 21.2 38 38 L Q E -EF 85 44B 10 47,-2.7 47,-2.6 -2,-0.4 6,-0.3 -0.964 13.8-149.6-124.4 110.3 43.8 -5.0 20.6 39 39 L K > - 0 0 81 4,-2.2 3,-1.4 -2,-0.5 45,-0.2 -0.335 43.3 -72.8 -70.7 159.6 41.9 -3.6 23.6 40 40 L P T 3 S+ 0 0 78 0, 0.0 3,-0.3 0, 0.0 -1,-0.2 -0.271 120.0 29.2 -56.4 139.5 38.5 -2.0 23.1 41 41 L D T 3 S- 0 0 171 1,-0.2 -2,-0.1 -3,-0.1 -3,-0.0 0.539 130.4 -62.4 87.4 9.0 38.8 1.5 21.5 42 42 L G S < S+ 0 0 17 -3,-1.4 -1,-0.2 1,-0.3 0, 0.0 -0.177 80.5 135.9 122.2 -49.4 42.0 0.9 19.5 43 43 L T - 0 0 103 -3,-0.3 -4,-2.2 -5,-0.1 2,-0.4 -0.134 32.6-164.3 -47.8 125.6 45.1 0.1 21.5 44 44 L I E -F 38 0B 14 -6,-0.3 2,-0.4 276,-0.2 275,-0.3 -0.900 6.2-173.9-112.9 141.9 47.1 -2.8 20.0 45 45 L K E -F 37 0B 94 -8,-2.8 -8,-1.8 -2,-0.4 2,-0.8 -0.998 26.6-125.1-142.2 133.3 49.9 -4.5 22.0 46 46 L R E +F 36 0B 20 271,-0.4 -10,-0.2 -2,-0.4 3,-0.1 -0.699 32.1 172.6 -79.6 110.2 52.4 -7.2 20.9 47 47 L L E + 0 0 0 -12,-1.6 8,-3.1 -2,-0.8 2,-0.3 0.945 61.4 10.0 -82.6 -56.8 51.9 -10.1 23.4 48 48 L I E -FG 35 54B 0 -13,-1.3 -13,-2.8 6,-0.2 2,-0.3 -0.942 57.4-174.6-130.5 147.5 54.1 -12.8 21.9 49 49 L Y E >> S+ G 0 53B 77 4,-2.7 4,-2.0 -2,-0.3 3,-0.6 -0.895 71.3 34.4-132.7 159.3 56.8 -13.0 19.2 50 50 L A T 34 S- 0 0 31 -2,-0.3 2,-1.4 1,-0.2 -16,-0.2 0.866 122.8 -78.3 62.0 34.8 58.6 -16.1 17.9 51 51 L A T 34 S+ 0 0 5 -18,-3.5 -1,-0.2 1,-0.2 21,-0.1 0.024 126.8 20.0 68.5 -28.9 55.5 -18.2 18.4 52 52 L S T <4 S+ 0 0 64 -2,-1.4 2,-0.8 -3,-0.6 12,-0.5 0.352 88.7 113.5-149.6 1.4 56.0 -18.6 22.2 53 53 L T E < -G 49 0B 57 -4,-2.0 -4,-2.7 10,-0.1 2,-0.2 -0.731 58.6-141.1 -87.8 110.1 58.3 -15.8 23.4 54 54 L L E -G 48 0B 45 -2,-0.8 -6,-0.2 -6,-0.2 2,-0.2 -0.476 18.8-114.1 -72.5 136.6 56.4 -13.4 25.6 55 55 L H > - 0 0 38 -8,-3.1 3,-2.7 -2,-0.2 -1,-0.1 -0.485 50.4 -84.8 -67.0 137.6 57.1 -9.7 25.3 56 56 L S T 3 S+ 0 0 107 1,-0.3 -1,-0.1 -2,-0.2 0, 0.0 -0.184 118.0 20.8 -48.1 124.3 58.8 -8.4 28.5 57 57 L G T 3 S+ 0 0 80 1,-0.4 -1,-0.3 -3,-0.1 3,-0.1 0.248 87.1 131.8 99.1 -13.8 56.1 -7.5 31.0 58 58 L V < - 0 0 8 -3,-2.7 -1,-0.4 -11,-0.2 4,-0.1 -0.622 69.6 -99.6 -74.5 126.1 53.4 -9.7 29.5 59 59 L P > - 0 0 42 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.069 22.0-122.5 -45.9 143.3 51.8 -11.7 32.2 60 60 L K T 3 S+ 0 0 182 1,-0.3 16,-0.1 -3,-0.1 -2,-0.1 0.514 103.4 82.1 -68.8 -4.0 53.0 -15.3 32.6 61 61 L R T 3 S+ 0 0 42 14,-0.1 15,-2.3 16,-0.1 2,-0.4 0.419 81.3 78.6 -80.2 2.5 49.3 -16.4 32.1 62 62 L F E < +C 75 0A 4 -3,-1.5 2,-0.3 13,-0.2 13,-0.2 -0.921 59.3 164.7-110.9 137.1 50.0 -16.1 28.4 63 63 L S E -C 74 0A 51 11,-2.0 11,-2.9 -2,-0.4 2,-0.4 -0.988 25.6-137.9-149.6 154.6 51.9 -18.7 26.5 64 64 L G E -C 73 0A 14 -12,-0.5 2,-0.3 -2,-0.3 9,-0.2 -0.940 21.3-179.6-118.5 141.0 52.5 -19.7 22.8 65 65 L S E -C 72 0A 48 7,-2.9 7,-1.5 -2,-0.4 2,-0.3 -0.805 12.6-154.6-131.7 170.9 52.5 -23.2 21.4 66 66 L R E +C 71 0A 133 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.968 12.1 175.6-151.5 132.9 53.0 -24.9 18.0 67 67 L S E > S-C 70 0A 93 3,-2.9 3,-1.6 -2,-0.3 2,-0.8 -0.820 71.0 -60.5-139.3 89.3 51.7 -28.3 16.7 68 68 L G T 3 S- 0 0 57 -2,-0.3 0, 0.0 1,-0.3 0, 0.0 -0.575 122.3 -12.2 75.6-106.5 52.8 -28.7 13.1 69 69 L S T 3 S+ 0 0 44 -2,-0.8 -44,-1.6 -3,-0.1 2,-0.5 0.662 119.1 92.3 -98.9 -23.2 51.1 -25.8 11.2 70 70 L D E < -BC 24 67A 44 -3,-1.6 -3,-2.9 -46,-0.2 2,-0.5 -0.632 54.9-169.8 -80.8 121.0 48.8 -24.8 14.1 71 71 L Y E -BC 23 66A 3 -48,-2.6 -48,-2.2 -2,-0.5 2,-0.3 -0.938 10.7-161.5-110.5 129.9 50.1 -22.1 16.4 72 72 L S E -BC 22 65A 18 -7,-1.5 -7,-2.9 -2,-0.5 2,-0.5 -0.855 16.6-152.9-117.3 150.3 48.2 -21.5 19.6 73 73 L L E -BC 21 64A 0 -52,-2.4 -52,-3.1 -2,-0.3 2,-0.4 -0.979 22.9-167.1-114.5 127.7 47.9 -18.7 22.1 74 74 L T E -BC 20 63A 26 -11,-2.9 -11,-2.0 -2,-0.5 2,-0.5 -0.974 14.3-162.1-125.9 135.2 46.9 -20.0 25.6 75 75 L I E -BC 19 62A 0 -56,-2.5 -56,-1.8 -2,-0.4 3,-0.3 -0.979 4.2-163.6-115.7 115.0 45.7 -18.0 28.6 76 76 L S S S+ 0 0 61 -15,-2.3 2,-0.7 -2,-0.5 -1,-0.2 0.999 82.0 19.7 -58.3 -73.7 45.9 -19.9 31.9 77 77 L S S S- 0 0 55 -59,-0.1 2,-1.2 -16,-0.0 -1,-0.3 -0.900 81.5-139.4-106.2 109.2 43.7 -17.7 34.1 78 78 L L - 0 0 13 -61,-1.1 -62,-3.2 -2,-0.7 -61,-0.4 -0.543 26.8-170.3 -69.9 94.8 41.4 -15.5 32.0 79 79 L E > - 0 0 71 -2,-1.2 3,-2.2 -64,-0.2 4,-0.1 -0.560 36.0-102.4 -85.2 156.5 41.5 -12.2 33.9 80 80 L S G > S+ 0 0 77 1,-0.3 3,-1.4 -2,-0.2 -1,-0.1 0.772 117.9 61.5 -47.1 -37.9 39.1 -9.4 33.1 81 81 L E G 3 S+ 0 0 106 1,-0.3 -1,-0.3 -42,-0.0 -3,-0.0 0.350 87.0 77.4 -76.3 10.1 41.7 -7.3 31.2 82 82 L D G < + 0 0 2 -3,-2.2 2,-1.3 2,-0.0 -1,-0.3 0.334 61.3 110.0 -96.5 1.9 42.0 -10.2 28.8 83 83 L F < + 0 0 51 -3,-1.4 2,-0.3 -4,-0.1 22,-0.1 -0.718 57.7 94.7 -80.2 95.8 38.7 -9.1 27.1 84 84 L A S S- 0 0 0 -2,-1.3 20,-1.5 20,-0.2 2,-0.4 -0.912 78.0 -74.1-164.6-175.3 40.2 -7.9 23.9 85 85 L D E -EH 38 103B 30 -47,-2.6 -47,-2.7 -2,-0.3 2,-0.4 -0.820 36.0-158.4-101.8 140.5 41.0 -8.9 20.3 86 86 L Y E +EH 37 102B 0 16,-1.9 16,-1.9 -2,-0.4 2,-0.3 -0.919 10.5 179.0-120.2 142.3 43.8 -11.3 19.3 87 87 L Y E -E 36 0B 11 -51,-1.4 -51,-2.4 -2,-0.4 2,-0.5 -0.994 22.2-136.1-140.1 140.9 45.5 -11.6 15.9 88 88 L a E -E 35 0B 0 -2,-0.3 2,-0.6 -53,-0.2 -53,-0.2 -0.874 17.5-157.3-101.2 130.8 48.4 -13.8 14.7 89 89 L L E -E 34 0B 21 -55,-2.5 -55,-2.4 -2,-0.5 2,-0.3 -0.944 4.0-152.1-112.8 116.7 51.0 -12.1 12.6 90 90 L Q E +EI 33 97B 0 7,-2.8 7,-1.0 -2,-0.6 -57,-0.2 -0.642 20.9 168.3 -83.9 137.2 53.1 -14.2 10.3 91 91 L Y + 0 0 35 -59,-2.8 -58,-0.1 -2,-0.3 -1,-0.1 0.027 44.6 103.3-140.9 32.5 56.5 -12.9 9.4 92 92 L A S S+ 0 0 38 -60,-0.3 2,-0.3 1,-0.2 4,-0.1 0.892 94.6 6.2 -79.5 -41.6 58.4 -15.8 7.8 93 93 L S S S- 0 0 39 2,-0.2 -1,-0.2 -61,-0.1 -91,-0.1 -0.888 96.1 -60.7-136.8 166.0 58.0 -14.3 4.3 94 94 L Y S S+ 0 0 76 -2,-0.3 2,-0.1 -3,-0.1 -3,-0.1 -0.742 104.5 47.2 -93.8 141.3 56.7 -11.1 2.6 95 95 L P S S- 0 0 6 0, 0.0 -93,-0.3 0, 0.0 -2,-0.2 0.608 85.9-132.9 -78.5 164.4 54.0 -10.0 2.7 96 96 L R - 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