==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNE SYSTEM 07-MAR-09 3GIZ . COMPND 2 MOLECULE: FAB FRAGMENT OF ANTI-CD20 ANTIBODY OFATUMUMAB, . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.DU,H.YANG,J.DING . 427 3 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19555.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 282 66.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 171 40.0 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 . 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 . 53 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 2.3 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 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 0 0 PARALLEL BRIDGES PER LADDER . 3 5 5 2 4 10 0 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 . 1 0 5 1 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 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 E 0 0 152 0, 0.0 2,-0.6 0, 0.0 95,-0.1 0.000 360.0 360.0 360.0 164.2 16.8 28.6 55.1 2 2 L I - 0 0 0 93,-0.5 2,-0.4 91,-0.2 88,-0.1 -0.853 360.0-147.6 -90.1 124.6 18.3 31.5 53.2 3 3 L V - 0 0 71 -2,-0.6 23,-1.7 94,-0.1 2,-0.5 -0.767 7.3-158.1 -94.9 132.2 18.1 31.0 49.4 4 4 L L E -A 25 0A 8 94,-0.4 2,-0.5 -2,-0.4 96,-0.4 -0.954 3.2-160.4-113.1 126.4 20.8 32.5 47.2 5 5 L T E -A 24 0A 93 19,-2.8 19,-2.5 -2,-0.5 2,-0.4 -0.941 6.5-157.5-110.6 125.6 20.0 33.1 43.5 6 6 L Q E -A 23 0A 18 -2,-0.5 17,-0.2 17,-0.2 94,-0.0 -0.875 14.6-129.4-106.4 133.4 22.9 33.5 41.1 7 7 L S E S+A 22 0A 46 15,-1.5 15,-2.5 -2,-0.4 2,-0.1 -0.993 75.1 23.2-140.1 147.4 22.8 35.3 37.8 8 8 L P - 0 0 51 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 0.678 63.5-152.7 -82.6 167.1 23.4 34.8 35.1 9 9 L A S S+ 0 0 70 1,-0.2 94,-3.1 93,-0.2 2,-0.3 0.874 86.8 18.9 -59.6 -42.8 23.4 31.0 34.9 10 10 L T E -d 103 0B 76 92,-0.2 2,-0.4 75,-0.0 94,-0.2 -0.973 67.1-171.4-132.0 149.5 26.0 31.2 32.1 11 11 L L E -d 104 0B 34 92,-2.1 94,-3.3 -2,-0.3 2,-0.5 -0.992 7.5-158.5-142.8 126.6 28.3 34.0 30.9 12 12 L S E +d 105 0B 41 -2,-0.4 2,-0.3 92,-0.2 94,-0.2 -0.952 28.0 151.1-110.6 121.5 30.4 34.0 27.7 13 13 L L E -d 106 0B 23 92,-2.3 94,-3.1 -2,-0.5 3,-0.1 -0.955 38.5-119.1-147.0 157.0 33.4 36.4 27.6 14 14 L S > - 0 0 40 -2,-0.3 3,-2.2 92,-0.2 64,-0.3 -0.686 46.1 -86.9 -94.0 150.2 36.8 36.7 26.1 15 15 L P T 3 S+ 0 0 65 0, 0.0 64,-0.2 0, 0.0 -1,-0.1 -0.292 118.0 33.2 -50.9 139.8 40.1 36.9 28.0 16 16 L G T 3 S+ 0 0 43 62,-2.8 63,-0.1 1,-0.3 2,-0.1 0.102 95.9 111.3 94.9 -22.7 40.7 40.5 28.9 17 17 L E S < S- 0 0 78 -3,-2.2 61,-3.3 60,-0.2 2,-0.4 -0.313 72.3-104.5 -81.7 166.2 37.0 41.4 29.4 18 18 L R - 0 0 156 59,-0.2 2,-0.4 -3,-0.1 58,-0.2 -0.786 26.4-152.8 -95.3 135.5 35.3 42.1 32.7 19 19 L A E - B 0 75A 0 56,-2.8 56,-2.7 -2,-0.4 2,-0.5 -0.920 7.2-169.5-108.7 134.2 33.1 39.6 34.4 20 20 L T E - B 0 74A 79 -2,-0.4 2,-0.5 54,-0.2 54,-0.2 -0.949 8.1-173.8-125.7 104.0 30.2 40.7 36.7 21 21 L L E - B 0 73A 0 52,-3.4 52,-2.3 -2,-0.5 2,-0.4 -0.882 9.5-150.2-109.8 132.1 28.6 37.9 38.8 22 22 L S E -AB 7 72A 11 -15,-2.5 -15,-1.5 -2,-0.5 2,-0.4 -0.784 14.0-177.1-106.0 140.7 25.5 38.5 40.9 23 23 L a E -AB 6 71A 0 48,-2.4 48,-2.6 -2,-0.4 2,-0.4 -0.988 8.6-172.1-132.4 124.5 24.4 36.7 44.1 24 24 L R E -AB 5 70A 130 -19,-2.5 -19,-2.8 -2,-0.4 2,-0.3 -0.965 9.5-149.1-122.4 131.6 21.1 37.7 45.7 25 25 L A E -A 4 0A 14 44,-2.5 -21,-0.2 -2,-0.4 3,-0.1 -0.716 18.7-133.7 -97.7 149.6 19.9 36.5 49.1 26 26 L S S S+ 0 0 75 -23,-1.7 2,-0.3 -2,-0.3 -22,-0.1 0.681 95.1 8.2 -71.0 -22.8 16.2 36.0 50.1 27 27 L Q S S- 0 0 99 -24,-0.2 -1,-0.1 41,-0.1 -25,-0.0 -0.943 105.5 -63.7-148.4 169.2 17.0 37.8 53.4 28 28 L S + 0 0 72 -2,-0.3 41,-0.2 1,-0.1 3,-0.1 -0.220 36.4 175.9 -57.2 135.3 19.9 39.8 54.8 29 29 L V > - 0 0 1 39,-2.6 3,-1.8 1,-0.4 2,-0.3 0.224 31.9-146.9-116.7 7.4 23.2 37.9 55.4 30 30 L S T 3 - 0 0 54 1,-0.3 38,-1.3 38,-0.2 -1,-0.4 -0.483 66.4 -33.1 64.2-121.0 25.0 41.1 56.4 31 31 L S T 3 S+ 0 0 28 -2,-0.3 2,-2.5 36,-0.2 -1,-0.3 0.446 106.5 113.0-104.8 -3.2 28.6 40.7 55.2 32 32 L Y < + 0 0 64 -3,-1.8 59,-2.5 18,-0.2 2,-0.4 -0.372 44.1 123.4 -76.4 69.4 28.8 36.9 55.7 33 33 L L E -E 90 0B 1 -2,-2.5 18,-3.0 57,-0.2 2,-0.3 -0.995 37.5-172.7-135.4 121.9 29.0 36.0 52.0 34 34 L A E -E 89 0B 0 55,-3.1 55,-2.3 -2,-0.4 2,-0.4 -0.815 11.7-143.4-114.0 154.5 31.8 34.0 50.5 35 35 L W E -EF 88 48B 0 13,-2.3 12,-2.9 -2,-0.3 13,-1.4 -0.975 14.4-168.7-122.7 138.7 32.7 33.2 46.8 36 36 L Y E -EF 87 46B 0 51,-2.9 51,-2.2 -2,-0.4 2,-0.4 -0.925 12.1-150.1-125.7 146.0 34.1 29.9 45.4 37 37 L Q E -EF 86 45B 5 8,-2.4 8,-2.6 -2,-0.3 2,-0.4 -0.935 16.4-174.1-107.9 137.3 35.6 28.9 42.1 38 38 L Q E -E 85 0B 16 47,-2.7 47,-2.1 -2,-0.4 5,-0.1 -0.952 7.6-165.1-138.5 120.6 35.3 25.3 40.9 39 39 L K > - 0 0 56 4,-0.4 3,-1.8 -2,-0.4 45,-0.1 -0.614 44.6 -81.4 -90.2 156.4 36.8 23.6 37.8 40 40 L P T 3 S+ 0 0 80 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.365 117.2 10.8 -58.1 134.5 35.6 20.2 36.5 41 41 L G T 3 S+ 0 0 87 1,-0.2 2,-0.3 -3,-0.1 -3,-0.0 0.317 113.4 103.0 79.8 -7.4 37.1 17.3 38.4 42 42 L Q S < S- 0 0 107 -3,-1.8 -1,-0.2 1,-0.1 3,-0.1 -0.785 74.0-111.1-114.3 151.1 38.4 19.7 41.1 43 43 L A - 0 0 27 -2,-0.3 -4,-0.4 1,-0.1 283,-0.1 -0.313 50.7 -86.1 -64.3 155.4 37.4 20.7 44.6 44 44 L P - 0 0 6 0, 0.0 2,-0.4 0, 0.0 -6,-0.2 -0.252 38.8-143.6 -62.4 154.8 36.1 24.3 45.2 45 45 L R E -F 37 0B 90 -8,-2.6 -8,-2.4 -3,-0.1 2,-0.3 -0.991 13.9-124.5-126.9 120.7 38.6 27.1 45.8 46 46 L L E +F 36 0B 7 -2,-0.4 -10,-0.2 275,-0.3 3,-0.1 -0.504 37.6 161.3 -64.6 124.7 37.9 30.0 48.2 47 47 L L E + 0 0 0 -12,-2.9 8,-2.8 1,-0.4 2,-0.3 0.797 62.9 16.3-105.6 -54.4 38.2 33.4 46.5 48 48 L I E -FG 35 54B 0 -13,-1.4 -13,-2.3 6,-0.3 -1,-0.4 -0.956 57.4-178.3-128.4 141.5 36.4 35.9 48.7 49 49 L Y E > S+ G 0 53B 46 4,-2.7 4,-2.4 -2,-0.3 3,-0.4 -0.946 70.7 26.6-133.5 160.4 35.1 35.8 52.3 50 50 L D T 4 S- 0 0 32 269,-0.5 2,-2.7 -2,-0.3 -18,-0.2 0.907 122.6 -78.3 51.5 45.8 33.2 38.5 54.3 51 51 L A T 4 S+ 0 0 2 -18,-3.0 -1,-0.2 1,-0.2 21,-0.2 -0.069 127.9 28.8 63.1 -38.3 31.7 39.8 51.0 52 52 L S T 4 S+ 0 0 69 -2,-2.7 2,-0.6 -3,-0.4 12,-0.3 0.414 87.0 105.0-138.3 1.4 34.9 41.7 50.1 53 53 L N E < -G 49 0B 47 -4,-2.4 -4,-2.7 10,-0.1 2,-0.3 -0.803 60.9-135.4 -94.8 121.6 38.0 40.1 51.5 54 54 L R E -G 48 0B 122 -2,-0.6 -6,-0.3 -6,-0.2 3,-0.1 -0.534 22.5-120.5 -67.1 131.2 40.3 38.2 49.1 55 55 L A > - 0 0 12 -8,-2.8 3,-1.9 -2,-0.3 -1,-0.1 -0.304 52.8 -65.0 -63.9 157.7 41.5 34.8 50.5 56 56 L T T 3 S+ 0 0 148 1,-0.2 -1,-0.2 -2,-0.0 -10,-0.0 -0.184 119.6 5.5 -49.4 128.1 45.3 34.4 50.7 57 57 L G T 3 S+ 0 0 74 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.458 86.5 143.6 81.0 4.4 47.1 34.5 47.3 58 58 L I < - 0 0 10 -3,-1.9 -1,-0.2 -11,-0.1 -4,-0.1 -0.661 57.7-106.2 -80.4 125.8 44.1 35.3 45.2 59 59 L P > - 0 0 44 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.117 24.0-117.8 -51.9 149.6 45.0 37.7 42.3 60 60 L A T 3 S+ 0 0 74 1,-0.3 16,-0.1 -3,-0.1 -2,-0.1 0.609 105.1 79.4 -70.7 -15.1 43.8 41.3 42.6 61 61 L R T 3 S+ 0 0 51 14,-0.1 15,-2.0 16,-0.1 2,-0.5 0.668 80.2 82.0 -66.1 -18.2 41.6 41.0 39.6 62 62 L F E < +C 75 0A 0 -3,-1.7 2,-0.4 13,-0.2 13,-0.2 -0.804 60.1 165.6 -86.8 122.4 39.1 39.3 41.9 63 63 L S E -C 74 0A 59 11,-2.2 11,-3.1 -2,-0.5 2,-0.3 -0.994 19.1-158.7-140.7 136.1 37.0 41.7 43.9 64 64 L G E +C 73 0A 11 -2,-0.4 2,-0.3 -12,-0.3 9,-0.2 -0.840 14.1 172.8-110.1 149.8 33.8 41.3 45.9 65 65 L S E +C 72 0A 61 7,-2.2 7,-2.5 -2,-0.3 2,-0.2 -0.977 23.1 77.3-148.6 159.7 31.2 43.9 46.9 66 66 L G E -C 71 0A 38 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.481 38.6-145.0 123.3 171.3 27.8 44.1 48.6 67 67 L S E > +C 70 0A 90 3,-1.0 3,-1.3 -2,-0.2 2,-1.1 -0.948 67.0 7.8-166.8 149.6 26.0 44.0 51.9 68 68 L G T 3 S- 0 0 17 -38,-1.3 -39,-2.6 -2,-0.3 -38,-0.2 -0.543 129.6 -17.5 74.8 -99.3 22.6 42.7 53.0 69 69 L T T 3 S+ 0 0 67 -2,-1.1 -44,-2.5 -41,-0.2 2,-0.5 0.524 119.5 71.6-120.3 -14.7 21.0 40.9 50.1 70 70 L D E < +BC 24 67A 67 -3,-1.3 -3,-1.0 -46,-0.2 2,-0.3 -0.940 54.8 168.0-121.6 117.9 22.9 42.0 46.9 71 71 L F E -BC 23 66A 0 -48,-2.6 -48,-2.4 -2,-0.5 2,-0.4 -0.905 13.2-164.2-131.2 155.3 26.4 40.9 46.2 72 72 L T E -BC 22 65A 29 -7,-2.5 -7,-2.2 -2,-0.3 2,-0.5 -0.997 11.7-157.8-144.9 129.5 28.8 41.0 43.2 73 73 L L E -BC 21 64A 0 -52,-2.3 -52,-3.4 -2,-0.4 2,-0.5 -0.965 20.6-166.0 -99.8 122.8 32.0 39.2 42.2 74 74 L T E -BC 20 63A 17 -11,-3.1 -11,-2.2 -2,-0.5 2,-0.6 -0.953 15.1-168.7-111.5 125.5 33.9 41.3 39.7 75 75 L I E -BC 19 62A 0 -56,-2.7 -56,-2.8 -2,-0.5 3,-0.4 -0.957 13.9-162.1-109.8 108.2 36.8 39.9 37.6 76 76 L S S S+ 0 0 63 -15,-2.0 2,-0.2 -2,-0.6 -1,-0.1 0.738 74.6 12.8 -74.7 -28.7 38.2 43.0 36.1 77 77 L S S S- 0 0 53 -16,-0.1 -1,-0.3 -59,-0.1 -59,-0.2 -0.720 88.8-128.1-150.2 94.1 40.3 41.6 33.2 78 78 L L - 0 0 1 -61,-3.3 -62,-2.8 -3,-0.4 -61,-0.1 -0.049 19.4-161.8 -54.7 136.2 39.6 37.9 32.5 79 79 L E > - 0 0 72 -64,-0.2 3,-1.9 -63,-0.1 4,-0.3 -0.769 33.3-111.2-108.0 155.4 42.4 35.3 32.3 80 80 L P G > S+ 0 0 77 0, 0.0 3,-1.1 0, 0.0 26,-0.1 0.846 118.6 57.4 -55.5 -34.4 42.1 31.8 30.7 81 81 L E G 3 S+ 0 0 85 1,-0.2 -3,-0.0 3,-0.0 0, 0.0 0.479 93.7 70.9 -71.2 -4.8 42.4 30.2 34.2 82 82 L D G < + 0 0 0 -3,-1.9 2,-0.7 2,-0.0 -1,-0.2 0.576 68.0 103.9 -90.4 -9.1 39.3 32.2 35.3 83 83 L F < + 0 0 27 -3,-1.1 2,-0.2 -4,-0.3 22,-0.1 -0.664 55.1 97.3 -84.4 112.1 36.9 30.2 33.2 84 84 L A S S- 0 0 8 -2,-0.7 20,-2.7 20,-0.2 2,-0.3 -0.868 79.2 -66.4-171.7-178.2 35.1 27.9 35.6 85 85 L V E -EH 38 103B 37 -47,-2.1 -47,-2.7 -2,-0.2 2,-0.4 -0.805 44.4-153.1 -96.1 141.4 31.9 27.7 37.7 86 86 L Y E -EH 37 102B 0 16,-2.3 16,-1.9 -2,-0.3 2,-0.3 -0.973 10.7-172.8-122.5 128.8 31.4 30.3 40.5 87 87 L Y E -E 36 0B 15 -51,-2.2 -51,-2.9 -2,-0.4 2,-0.3 -0.907 12.3-148.2-117.4 144.5 29.3 29.7 43.7 88 88 L a E -E 35 0B 0 -2,-0.3 11,-2.1 -53,-0.2 2,-0.3 -0.777 15.5-166.1-103.4 155.7 28.3 32.1 46.4 89 89 L Q E -EI 34 98B 0 -55,-2.3 -55,-3.1 -2,-0.3 2,-0.4 -0.993 9.6-144.9-143.7 133.8 27.8 30.9 50.0 90 90 L Q E -EI 33 97B 0 7,-1.9 7,-0.7 -2,-0.3 -57,-0.2 -0.813 13.8-178.9-102.9 145.4 26.2 32.5 53.0 91 91 L R + 0 0 25 -59,-2.5 -58,-0.1 -2,-0.4 3,-0.1 -0.117 60.9 93.0-129.1 31.3 27.5 32.1 56.6 92 92 L S S S+ 0 0 54 -60,-0.4 2,-0.3 1,-0.2 4,-0.1 0.796 88.4 21.4 -88.5 -30.4 24.9 34.2 58.4 93 93 L N S S- 0 0 62 2,-0.2 -1,-0.2 -91,-0.1 -91,-0.2 -0.980 89.8 -71.6-153.2 132.6 22.3 31.6 59.3 94 94 L W S S+ 0 0 133 -2,-0.3 2,-0.1 -3,-0.1 179,-0.1 -0.597 104.7 46.6 -66.0 138.5 21.8 27.9 59.8 95 95 L P S S- 0 0 14 0, 0.0 -93,-0.5 0, 0.0 2,-0.3 0.697 87.5-128.1 -82.1 161.3 21.8 26.0 57.5 96 96 L I - 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