==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNE SYSTEM 20-JAN-11 3QEG . COMPND 2 MOLECULE: FAB FRAGMENT OF HUMAN ANTI-HIV ANTIBODY N12-I2, H . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR Y.GUAN,A.L.DEVICO,G.K.LEWIS,M.PAZGIER . 429 5 4 3 1 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19688.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 267 62.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 13 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 166 38.7 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 . 2 0.5 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 . 1 0.2 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 . 39 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 7.2 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 . 3 0.7 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 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 RESIDUES PER ALPHA HELIX . 2 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 . 3 6 4 3 6 6 1 0 2 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 4 2 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 2 H V 0 0 82 0, 0.0 2,-0.3 0, 0.0 22,-0.1 0.000 360.0 360.0 360.0 110.2 16.6 33.3 -14.5 2 3 H Q - 0 0 124 110,-0.1 22,-2.6 20,-0.1 2,-0.5 -0.900 360.0-134.0-125.4 159.2 15.5 32.3 -11.0 3 4 H L E -Ab 23 114A 5 110,-0.5 2,-0.6 -2,-0.3 112,-0.6 -0.980 20.3-155.2-111.2 124.5 14.2 29.1 -9.5 4 5 H V E -A 22 0A 38 18,-2.9 18,-3.6 -2,-0.5 2,-0.2 -0.911 10.3-161.7-104.5 118.5 11.1 29.6 -7.4 5 6 H Q E -A 21 0A 7 -2,-0.6 16,-0.2 16,-0.3 14,-0.0 -0.622 25.5-100.3 -93.1 158.3 10.7 26.9 -4.7 6 7 H S - 0 0 30 14,-1.7 -1,-0.1 -2,-0.2 3,-0.1 -0.273 51.6 -90.1 -71.3 167.8 7.5 26.1 -2.9 7 8 H G - 0 0 51 1,-0.2 -1,-0.1 110,-0.1 13,-0.1 -0.077 52.7 -62.4 -82.3 177.2 7.1 27.5 0.6 8 9 H A - 0 0 78 108,-0.1 2,-0.4 1,-0.1 111,-0.2 -0.057 49.6-158.9 -56.8 150.1 7.9 26.2 4.1 9 10 H E E -e 119 0B 57 109,-2.6 111,-2.5 -3,-0.1 2,-0.5 -0.992 16.0-158.3-137.9 142.1 6.3 23.0 5.4 10 11 H V E +e 120 0B 78 -2,-0.4 2,-0.3 109,-0.2 111,-0.2 -0.989 27.7 177.9-115.7 126.5 5.7 21.5 8.9 11 12 H K E -e 121 0B 48 109,-2.6 111,-3.3 -2,-0.5 3,-0.1 -0.939 26.9-122.6-134.0 150.1 5.1 17.8 8.7 12 13 H K > - 0 0 102 -2,-0.3 3,-1.9 109,-0.2 73,-0.2 -0.633 46.5 -86.5 -87.0 149.5 4.5 14.9 11.1 13 14 H P T 3 S+ 0 0 65 0, 0.0 73,-0.2 0, 0.0 -1,-0.1 -0.255 115.9 26.6 -49.1 140.4 6.8 11.8 11.2 14 15 H G T 3 S+ 0 0 56 71,-3.2 70,-0.6 1,-0.3 72,-0.1 0.167 100.1 108.8 88.3 -17.8 5.7 9.2 8.6 15 16 H S < - 0 0 34 -3,-1.9 70,-2.6 70,-0.2 2,-0.3 -0.103 63.5-119.6 -80.3-174.8 4.1 11.7 6.3 16 17 H S - 0 0 52 67,-0.2 2,-0.4 68,-0.2 67,-0.2 -0.896 15.4-157.4-130.3 158.9 5.4 12.9 2.9 17 18 H V E - C 0 82A 2 65,-1.8 65,-2.1 -2,-0.3 2,-0.4 -0.979 3.4-162.6-134.2 142.0 6.5 16.2 1.4 18 19 H K E - C 0 81A 104 -2,-0.4 2,-0.4 63,-0.2 63,-0.3 -0.894 10.9-167.0-127.9 106.0 6.7 17.3 -2.3 19 20 H V E - C 0 80A 0 61,-2.8 61,-2.6 -2,-0.4 2,-0.2 -0.756 9.0-152.2 -92.5 132.2 8.8 20.4 -2.8 20 21 H S E - C 0 79A 31 -2,-0.4 -14,-1.7 59,-0.2 2,-0.3 -0.689 9.8-165.8-102.7 160.4 8.5 22.2 -6.3 21 22 H a E -AC 5 78A 0 57,-1.8 57,-2.4 -2,-0.2 2,-0.5 -0.865 12.0-165.9-147.9 100.1 11.2 24.2 -8.0 22 23 H R E -AC 4 77A 122 -18,-3.6 -18,-2.9 -2,-0.3 2,-0.4 -0.830 16.0-134.7-100.8 128.9 9.9 26.3 -10.9 23 24 H A E -A 3 0A 11 53,-3.0 -20,-0.2 -2,-0.5 3,-0.1 -0.611 4.7-152.8 -74.9 128.8 12.1 27.9 -13.6 24 25 H S S S+ 0 0 48 -22,-2.6 2,-0.3 -2,-0.4 -1,-0.1 0.746 84.8 18.7 -75.1 -22.6 11.1 31.5 -14.2 25 26 H R S S- 0 0 140 -23,-0.4 -1,-0.2 51,-0.1 76,-0.1 -0.994 116.4 -4.5-143.6 150.7 12.6 31.1 -17.7 26 27 H G S S- 0 0 31 76,-0.4 76,-0.2 -2,-0.3 2,-0.2 -0.191 76.9 -90.5 71.1-160.1 13.5 28.1 -19.9 27 28 H T - 0 0 44 74,-1.7 49,-0.2 -5,-0.1 48,-0.1 -0.610 20.7-114.2-137.5-170.0 13.3 24.5 -18.9 28 29 H F S > S+ 0 0 1 47,-1.9 4,-1.8 -2,-0.2 48,-0.1 0.018 77.7 118.0-113.7 23.0 15.6 21.8 -17.3 29 30 H S T 4 S+ 0 0 57 72,-0.2 -1,-0.1 1,-0.2 4,-0.1 0.827 73.7 34.8 -73.6 -31.0 15.6 19.9 -20.5 30 31 H S T 4 S+ 0 0 64 2,-0.1 23,-0.3 68,-0.1 -1,-0.2 0.861 134.1 17.7 -87.2 -33.0 19.3 19.9 -21.4 31 32 H Y T 4 S- 0 0 54 1,-0.2 77,-0.6 67,-0.1 -2,-0.2 0.446 92.6-146.9-124.1 -8.2 21.1 19.8 -18.1 32 33 H G < - 0 0 0 -4,-1.8 66,-0.4 19,-0.1 2,-0.3 -0.342 23.3 -76.1 84.9-153.6 18.5 18.6 -15.6 33 34 H I E -F 50 0B 0 17,-0.6 17,-2.5 64,-0.1 2,-0.4 -0.978 29.6-154.0-150.0 151.7 18.1 19.5 -11.9 34 35 H T E -FG 49 96B 8 62,-1.9 62,-2.4 -2,-0.3 2,-0.4 -0.984 8.2-150.3-129.9 141.2 19.9 18.6 -8.7 35 36 H W E +FG 48 95B 0 13,-2.8 12,-2.8 -2,-0.4 13,-1.4 -0.930 16.6 176.6-112.8 142.4 18.5 18.7 -5.2 36 37 H V E -FG 46 94B 1 58,-2.6 58,-3.7 -2,-0.4 2,-0.3 -0.956 10.1-157.6-140.5 142.4 20.6 19.4 -2.0 37 38 H R E -FG 45 93B 22 8,-2.8 8,-2.0 -2,-0.3 2,-0.4 -0.920 5.0-158.3-125.7 167.6 19.6 19.7 1.6 38 39 H Q E - G 0 92B 26 54,-2.1 54,-2.4 -2,-0.3 6,-0.1 -0.907 11.7-146.9-147.3 108.7 21.1 21.3 4.6 39 40 H A > - 0 0 31 4,-0.5 3,-2.8 -2,-0.4 52,-0.2 -0.330 49.9 -70.9 -68.2 154.6 20.2 20.3 8.2 40 41 H P T 3 S- 0 0 102 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.238 119.5 -2.9 -56.2 125.2 20.2 23.0 10.8 41 42 H G T 3 S+ 0 0 84 1,-0.2 2,-0.1 -3,-0.1 -2,-0.1 0.484 116.0 103.6 74.0 4.5 23.8 24.1 11.5 42 43 H Q S < S- 0 0 126 -3,-2.8 -1,-0.2 1,-0.2 279,-0.0 -0.447 70.1 -93.7-113.2-175.2 25.3 21.4 9.1 43 44 H G - 0 0 21 1,-0.1 -4,-0.5 -2,-0.1 2,-0.3 -0.029 51.3 -72.3 -86.2-173.6 26.8 21.3 5.6 44 45 H L - 0 0 13 276,-0.4 2,-0.4 -6,-0.1 275,-0.3 -0.649 42.7-165.3 -84.1 144.9 25.3 20.6 2.2 45 46 H E E -F 37 0B 68 -8,-2.0 -8,-2.8 -2,-0.3 2,-0.3 -0.994 18.9-128.4-136.1 122.8 24.2 17.0 1.2 46 47 H W E +F 36 0B 8 -2,-0.4 -10,-0.2 271,-0.4 3,-0.1 -0.517 24.9 177.3 -68.1 129.0 23.4 15.8 -2.3 47 48 H M E - 0 0 0 -12,-2.8 13,-2.6 1,-0.4 2,-0.3 0.757 53.2 -73.3 -98.1 -36.1 20.0 14.1 -2.5 48 49 H G E -FH 35 59B 0 -13,-1.4 -13,-2.8 11,-0.3 -1,-0.4 -0.938 42.9-146.0 164.6-178.5 19.8 13.4 -6.2 49 50 H G E -FH 34 58B 3 9,-2.2 9,-2.6 -2,-0.3 2,-0.5 -0.989 20.7-109.5-170.0 160.1 19.4 14.7 -9.6 50 51 H I E -FH 33 57B 22 -17,-2.5 -17,-0.6 -2,-0.3 7,-0.2 -0.866 23.1-170.1 -94.0 132.5 18.2 14.3 -13.2 51 52 H I E >>> - H 0 56B 30 5,-2.6 5,-1.6 -2,-0.5 3,-1.0 -0.868 0.4-171.5-122.1 93.9 20.8 13.9 -15.9 52 52AH P G >45S+ 0 0 36 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 0.832 79.3 62.3 -58.4 -33.1 19.1 14.2 -19.3 53 53 H I G 345S+ 0 0 105 1,-0.3 -22,-0.1 -23,-0.3 54,-0.0 0.822 115.4 33.5 -70.6 -23.6 22.1 13.2 -21.4 54 54 H F G <45S- 0 0 114 -3,-1.0 -1,-0.3 2,-0.2 3,-0.1 0.396 106.1-129.2 -97.3 -2.6 22.1 9.8 -19.8 55 55 H D T <<5 + 0 0 147 -3,-1.0 2,-0.3 -4,-0.6 -2,-0.1 0.915 66.6 120.8 50.8 50.3 18.3 9.7 -19.4 56 56 H V E < -H 51 0B 57 -5,-1.6 -5,-2.6 2,-0.0 2,-0.4 -0.954 56.6-146.4-136.0 159.0 18.6 8.8 -15.6 57 57 H T E -H 50 0B 51 -2,-0.3 2,-0.3 -7,-0.2 -7,-0.2 -0.989 23.7-160.2-122.6 121.3 17.7 10.1 -12.2 58 58 H N E -H 49 0B 47 -9,-2.6 -9,-2.2 -2,-0.4 2,-0.3 -0.742 5.3-166.4-103.9 145.8 20.2 9.3 -9.5 59 59 H Y E -H 48 0B 53 -2,-0.3 -11,-0.3 -11,-0.2 2,-0.1 -0.969 27.9-105.4-132.3 149.2 19.6 9.3 -5.7 60 60 H A > - 0 0 10 -13,-2.6 3,-1.6 -2,-0.3 4,-0.4 -0.456 34.8-118.7 -72.5 141.1 21.8 9.3 -2.7 61 61 H Q G > S+ 0 0 156 1,-0.3 3,-1.3 2,-0.2 -1,-0.1 0.834 108.0 65.2 -51.6 -41.6 21.9 5.9 -1.0 62 62 H N G 3 S+ 0 0 131 1,-0.3 -1,-0.3 0, 0.0 -15,-0.1 0.806 111.6 36.0 -56.0 -24.7 20.5 7.1 2.3 63 63 H F G X> S+ 0 0 2 -3,-1.6 3,-2.3 -16,-0.2 4,-0.5 0.340 80.6 136.2-108.6 2.0 17.2 8.0 0.6 64 64 H Q T <4 S+ 0 0 117 -3,-1.3 4,-0.1 -4,-0.4 -3,-0.0 -0.264 74.9 19.4 -60.4 137.2 16.8 5.2 -1.9 65 65 H G T 34 S+ 0 0 73 2,-0.3 -1,-0.3 1,-0.0 3,-0.1 0.277 122.9 59.0 88.7 -11.3 13.3 3.8 -2.0 66 66 H R T <4 S+ 0 0 32 -3,-2.3 17,-3.3 1,-0.1 2,-0.4 0.295 91.9 71.1-130.8 12.3 11.8 6.9 -0.3 67 67 H V E < -D 82 0A 8 -4,-0.5 2,-0.4 15,-0.2 -2,-0.3 -0.983 51.0-175.2-132.0 136.4 12.7 9.8 -2.7 68 68 H A E -D 81 0A 23 13,-2.4 13,-3.0 -2,-0.4 2,-0.5 -0.989 5.4-166.9-132.2 128.5 11.4 10.7 -6.1 69 69 H I E +D 80 0A 4 -2,-0.4 2,-0.2 11,-0.2 11,-0.2 -0.960 27.2 147.3-112.2 127.3 12.7 13.5 -8.3 70 70 H T E -D 79 0A 62 9,-1.9 9,-2.9 -2,-0.5 2,-0.3 -0.859 31.8-138.6-144.8 176.3 10.5 14.4 -11.3 71 71 H T E -D 78 0A 40 7,-0.3 7,-0.2 -2,-0.2 -51,-0.0 -0.935 28.1-100.8-135.3 167.0 9.4 17.2 -13.5 72 72 H D > - 0 0 38 5,-2.3 3,-1.5 -2,-0.3 5,-0.1 -0.207 52.3 -87.3 -75.1 176.8 6.2 18.4 -15.1 73 73 H A T 3 S+ 0 0 99 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.887 129.7 43.8 -56.6 -43.7 5.5 17.6 -18.8 74 74 H E T 3 S- 0 0 118 1,-0.0 -1,-0.3 -47,-0.0 -46,-0.2 0.516 105.9-128.8 -81.3 -4.2 7.2 20.8 -20.1 75 75 H M S < S+ 0 0 48 -3,-1.5 -47,-1.9 2,-0.2 -46,-0.1 0.753 78.2 113.8 64.6 26.9 10.2 20.3 -17.7 76 76 H S S S+ 0 0 29 -49,-0.2 -53,-3.0 1,-0.2 2,-0.4 0.448 72.2 50.6-106.7 -2.3 10.0 23.8 -16.3 77 77 H T E S-C 22 0A 15 -55,-0.2 -5,-2.3 -5,-0.1 2,-0.3 -0.997 70.2-168.7-129.4 131.9 9.0 22.7 -12.8 78 78 H A E -CD 21 71A 0 -57,-2.4 -57,-1.8 -2,-0.4 2,-0.4 -0.789 6.4-156.2-116.3 157.0 10.9 20.0 -11.0 79 79 H Y E -CD 20 70A 60 -9,-2.9 -9,-1.9 -2,-0.3 2,-0.5 -0.989 14.6-158.7-138.5 143.9 9.9 18.2 -7.8 80 80 H M E -CD 19 69A 0 -61,-2.6 -61,-2.8 -2,-0.4 2,-0.5 -0.964 13.3-171.8-121.6 116.6 11.4 16.4 -4.9 81 81 H E E -CD 18 68A 57 -13,-3.0 -13,-2.4 -2,-0.5 2,-0.5 -0.910 1.2-173.3-105.8 124.1 9.1 14.1 -3.0 82 82 H L E -CD 17 67A 0 -65,-2.1 -65,-1.8 -2,-0.5 3,-0.2 -0.981 10.6-165.2-121.2 120.6 10.5 12.5 0.2 83 82AH R + 0 0 85 -17,-3.3 -67,-0.2 -2,-0.5 -68,-0.1 -0.451 60.3 32.4-105.9 174.7 8.3 9.9 1.9 84 82BH S S S- 0 0 76 -70,-0.6 -1,-0.2 -2,-0.1 -69,-0.2 0.891 84.8-154.1 47.4 53.4 8.3 8.3 5.4 85 82CH L - 0 0 3 -70,-2.6 -71,-3.2 -3,-0.2 2,-0.3 -0.164 17.2-173.5 -64.1 140.2 9.6 11.5 6.9 86 83 H K > - 0 0 96 -73,-0.2 3,-2.1 -3,-0.1 4,-0.2 -0.850 41.6-101.0-123.5 169.8 11.5 11.4 10.2 87 84 H S G > S+ 0 0 73 -2,-0.3 3,-1.7 1,-0.3 34,-0.4 0.808 118.1 65.5 -63.5 -26.9 12.7 14.3 12.3 88 85 H E G 3 S+ 0 0 132 1,-0.3 -1,-0.3 -49,-0.0 -3,-0.0 0.585 89.6 68.3 -63.9 -12.6 16.3 14.0 10.9 89 86 H D G < + 0 0 1 -3,-2.1 2,-0.3 2,-0.1 -1,-0.3 0.461 69.7 119.7 -87.7 -3.3 14.9 15.0 7.5 90 87 H S < + 0 0 23 -3,-1.7 2,-0.3 -4,-0.2 30,-0.2 -0.534 44.6 113.2 -57.9 118.7 14.2 18.5 9.0 91 88 H A E S- I 0 119B 5 28,-1.9 28,-3.0 -2,-0.3 2,-0.5 -0.969 73.5 -87.2-169.5 172.9 16.3 20.7 6.7 92 89 H V E -GI 38 118B 36 -54,-2.4 -54,-2.1 -2,-0.3 2,-0.5 -0.923 44.1-151.4 -94.9 129.1 16.3 23.4 4.1 93 90 H Y E -GI 37 117B 0 24,-2.9 24,-1.9 -2,-0.5 2,-0.4 -0.904 12.6-167.5-105.3 133.9 16.0 21.7 0.7 94 91 H Y E -G 36 0B 11 -58,-3.7 -58,-2.6 -2,-0.5 2,-0.4 -0.939 11.1-156.0-119.2 142.0 17.5 23.5 -2.4 95 92 H a E -G 35 0B 0 -2,-0.4 19,-2.8 -60,-0.2 2,-0.3 -0.878 14.9-171.2-106.8 152.7 17.2 22.9 -6.1 96 93 H A E +GJ 34 113B 0 -62,-2.4 -62,-1.9 -2,-0.4 17,-0.2 -0.996 6.7 172.4-146.3 140.6 19.9 24.0 -8.5 97 94 H S E - 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