==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IMMUNOGLOBULIN 04-APR-97 1NQB . COMPND 2 MOLECULE: SINGLE-CHAIN ANTIBODY FRAGMENT; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR R.L.WILLIAMS,X.Y.PEI . 462 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24786.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 301 65.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 177 38.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 42 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 12 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 0 0 2 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 PARALLEL BRIDGES PER LADDER . 2 6 9 3 0 12 2 0 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 4 0 0 4 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 3 A Q 0 0 177 0, 0.0 22,-1.8 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 137.7 38.1 6.9 31.6 2 4 A L E -A 22 0A 10 106,-0.4 108,-0.8 20,-0.2 2,-0.6 -0.953 360.0-163.7-128.5 106.3 34.3 7.0 31.0 3 5 A Q E -A 21 0A 111 18,-2.6 18,-2.8 -2,-0.5 2,-0.2 -0.842 7.0-163.7 -96.9 115.9 32.8 10.5 30.4 4 6 A Q E -A 20 0A 4 -2,-0.6 16,-0.2 16,-0.2 89,-0.0 -0.635 23.7 -98.3-100.3 156.4 29.1 10.9 30.8 5 7 A S - 0 0 32 14,-1.4 -1,-0.1 -2,-0.2 3,-0.1 -0.143 47.9 -85.0 -68.5 159.9 26.8 13.7 29.6 6 8 A G - 0 0 54 1,-0.1 -1,-0.1 106,-0.1 106,-0.1 -0.077 55.8 -66.7 -66.0 167.8 25.6 16.6 31.8 7 9 A A - 0 0 86 1,-0.1 2,-0.4 105,-0.1 107,-0.2 -0.052 43.6-149.2 -52.5 148.6 22.6 16.8 34.1 8 10 A E E -d 114 0B 69 105,-2.6 107,-2.8 -3,-0.1 2,-0.6 -0.984 10.4-169.3-127.3 127.3 19.0 16.8 32.8 9 11 A L E +d 115 0B 138 -2,-0.4 2,-0.3 105,-0.2 107,-0.2 -0.963 26.8 165.8-115.8 110.9 16.0 18.6 34.3 10 12 A V E -d 116 0B 14 105,-2.9 107,-2.7 -2,-0.6 3,-0.1 -0.893 33.5-124.5-130.1 159.7 12.8 17.4 32.6 11 13 A K > - 0 0 129 -2,-0.3 3,-1.7 105,-0.2 73,-0.2 -0.569 51.5 -75.7 -94.1 160.8 9.0 17.4 33.1 12 14 A P T 3 S+ 0 0 71 0, 0.0 73,-0.2 0, 0.0 -1,-0.1 -0.247 117.0 31.4 -57.9 141.7 6.9 14.3 33.2 13 15 A G T 3 S+ 0 0 55 71,-2.4 70,-0.5 1,-0.3 72,-0.1 0.089 92.1 118.1 100.3 -22.0 6.3 12.7 29.7 14 16 A A < - 0 0 26 -3,-1.7 70,-2.4 70,-0.2 2,-0.3 -0.055 52.8-138.0 -73.0 174.5 9.7 13.7 28.2 15 17 A S - 0 0 20 67,-0.2 2,-0.3 68,-0.2 67,-0.2 -0.911 13.9-163.4-130.4 155.4 12.5 11.5 26.9 16 18 A V E - B 0 81A 7 65,-2.4 65,-2.7 -2,-0.3 2,-0.5 -0.985 11.0-148.1-142.0 149.9 16.3 11.9 27.3 17 19 A K E - B 0 80A 90 -2,-0.3 2,-0.3 63,-0.2 63,-0.2 -0.972 17.4-164.2-123.3 116.4 19.4 10.5 25.6 18 20 A L E - B 0 79A 0 61,-2.5 61,-2.0 -2,-0.5 2,-0.3 -0.746 2.9-154.5-100.4 147.9 22.5 9.9 27.7 19 21 A S E - B 0 78A 24 -2,-0.3 -14,-1.4 59,-0.2 2,-0.3 -0.834 10.1-164.9-121.2 158.4 26.0 9.3 26.4 20 22 A a E -AB 4 77A 0 57,-1.7 57,-2.2 -2,-0.3 2,-0.5 -0.857 12.7-157.7-145.6 97.9 29.2 7.6 27.8 21 23 A K E -AB 3 76A 123 -18,-2.8 -18,-2.6 -2,-0.3 2,-0.3 -0.737 11.5-153.1 -83.6 123.6 32.5 8.3 26.0 22 24 A A E +A 2 0A 13 53,-2.6 2,-0.3 -2,-0.5 -20,-0.2 -0.685 20.3 162.9-102.1 143.3 35.2 5.7 26.5 23 25 A S + 0 0 67 -22,-1.8 3,-0.1 -2,-0.3 52,-0.0 -0.984 50.8 51.5-153.0 152.3 39.0 6.2 26.3 24 26 A G S S+ 0 0 85 -2,-0.3 2,-0.3 1,-0.2 -22,-0.0 0.412 105.6 44.1 99.8 -1.0 42.1 4.2 27.5 25 27 A Y S S- 0 0 46 -24,-0.1 2,-0.9 5,-0.0 -1,-0.2 -0.969 99.6 -74.5-163.1 166.9 41.1 0.9 25.8 26 28 A T > - 0 0 91 -2,-0.3 3,-2.0 1,-0.2 4,-0.3 -0.643 42.3-150.5 -75.4 105.4 39.7 -0.6 22.6 27 29 A F G > S+ 0 0 9 -2,-0.9 3,-1.2 1,-0.3 -1,-0.2 0.837 90.2 51.1 -42.0 -53.1 36.0 0.3 22.8 28 30 A T G 3 S+ 0 0 41 1,-0.2 24,-0.4 23,-0.1 -1,-0.3 0.602 96.2 71.0 -69.1 -10.9 34.7 -2.7 20.8 29 31 A S G < S+ 0 0 54 -3,-2.0 2,-0.3 22,-0.1 -1,-0.2 0.517 96.0 52.6 -85.3 -4.2 36.6 -5.3 23.0 30 32 A Y S < S- 0 0 47 -3,-1.2 69,-0.1 -4,-0.3 68,-0.1 -0.985 77.9-121.5-135.6 143.1 34.4 -4.9 26.1 31 33 A W - 0 0 86 -2,-0.3 66,-2.2 67,-0.3 2,-0.4 -0.383 26.3-138.8 -74.8 157.5 30.7 -5.0 27.0 32 34 A M E -EF 49 96B 1 17,-2.4 17,-2.0 64,-0.2 2,-0.3 -0.982 14.8-164.6-124.7 130.2 29.1 -2.0 28.6 33 35 A H E -EF 48 95B 2 62,-3.0 62,-2.4 -2,-0.4 2,-0.4 -0.733 8.0-145.7-108.4 158.7 26.5 -2.1 31.4 34 36 A W E -EF 47 94B 0 13,-1.9 12,-2.4 -2,-0.3 13,-0.9 -0.985 14.7-169.6-126.8 137.5 24.1 0.6 32.7 35 37 A V E -EF 45 93B 5 58,-2.6 58,-2.6 -2,-0.4 2,-0.4 -0.956 9.4-146.2-130.0 145.9 23.1 1.1 36.4 36 38 A K E -EF 44 92B 3 8,-2.5 8,-1.9 -2,-0.3 2,-0.4 -0.902 10.9-176.1-114.8 140.5 20.4 3.2 38.2 37 39 A Q E -EF 43 91B 62 54,-2.0 54,-2.5 -2,-0.4 6,-0.2 -0.895 11.7-155.9-138.0 105.8 20.6 4.8 41.6 38 40 A R E >> -E 42 0B 59 4,-0.7 3,-2.5 -2,-0.4 4,-0.7 -0.455 49.5 -68.3 -77.3 153.1 17.5 6.7 43.0 39 41 A P T 34 S- 0 0 87 0, 0.0 -1,-0.2 0, 0.0 50,-0.0 -0.175 112.8 -25.8 -45.6 105.1 18.0 9.4 45.7 40 42 A G T 34 S+ 0 0 89 -3,-0.1 -2,-0.0 1,-0.1 -3,-0.0 0.768 117.1 103.8 55.8 37.0 19.2 7.5 48.7 41 43 A R T <4 S- 0 0 163 -3,-2.5 2,-0.2 1,-0.3 -1,-0.1 0.648 76.3-101.0-121.8 -18.7 17.5 4.2 47.7 42 44 A G E < -E 38 0B 36 -4,-0.7 -4,-0.7 2,-0.0 2,-0.3 -0.724 40.4 -59.1 127.2-177.0 20.0 1.7 46.3 43 45 A L E -E 37 0B 103 -2,-0.2 2,-0.3 -6,-0.2 -6,-0.2 -0.843 36.5-175.8-113.9 145.7 21.3 0.2 43.0 44 46 A E E -E 36 0B 53 -8,-1.9 -8,-2.5 -2,-0.3 2,-0.5 -0.994 24.9-125.7-137.3 144.1 19.6 -1.6 40.2 45 47 A W E -E 35 0B 83 -2,-0.3 -10,-0.2 -10,-0.2 3,-0.1 -0.781 23.7-178.8 -90.2 127.4 20.9 -3.2 37.0 46 48 A I E - 0 0 1 -12,-2.4 13,-2.8 -2,-0.5 2,-0.3 0.914 46.9 -76.5 -90.5 -55.4 19.3 -1.9 33.8 47 49 A G E -EG 34 58B 0 -13,-0.9 -13,-1.9 11,-0.3 -1,-0.3 -0.975 38.0-118.2 174.6-173.9 20.9 -3.9 30.9 48 50 A R E -EG 33 57B 48 9,-2.6 9,-2.1 -2,-0.3 2,-0.3 -0.987 8.1-154.2-151.7 161.6 24.0 -4.3 28.7 49 51 A I E -EG 32 56B 5 -17,-2.0 -17,-2.4 -2,-0.3 7,-0.2 -0.982 17.1-137.1-138.1 146.0 25.3 -4.1 25.1 50 52 A D > - 0 0 22 5,-2.5 4,-2.6 -2,-0.3 5,-0.2 -0.924 15.8-158.5-100.7 109.9 28.2 -5.8 23.3 51 53 A P T 4 S+ 0 0 1 0, 0.0 -23,-0.1 0, 0.0 -1,-0.1 0.767 85.7 58.3 -60.9 -25.8 29.7 -2.9 21.1 52 54 A N T 4 S+ 0 0 81 -24,-0.4 -23,-0.1 -25,-0.1 -24,-0.1 0.966 124.8 13.0 -70.3 -54.7 31.3 -5.4 18.7 53 55 A S T 4 S- 0 0 81 -25,-0.1 -1,-0.1 2,-0.1 -25,-0.0 0.640 97.3-123.4 -98.0 -18.9 28.2 -7.4 17.5 54 56 A G < + 0 0 41 -4,-2.6 2,-0.1 1,-0.3 16,-0.0 0.491 55.9 150.4 89.6 2.5 25.5 -5.1 18.8 55 57 A G - 0 0 31 -5,-0.2 -5,-2.5 -6,-0.1 2,-0.3 -0.393 25.0-164.0 -70.1 149.2 23.7 -7.7 20.9 56 58 A T E -G 49 0B 60 -7,-0.2 2,-0.3 -2,-0.1 -7,-0.2 -0.910 16.8-164.7-133.7 159.4 21.8 -6.5 24.0 57 59 A K E -G 48 0B 121 -9,-2.1 -9,-2.6 -2,-0.3 2,-0.3 -0.981 16.7-163.6-144.3 127.9 20.3 -8.0 27.2 58 60 A Y E -G 47 0B 39 -2,-0.3 2,-0.6 -11,-0.3 -11,-0.3 -0.789 29.3-112.3-115.9 157.9 17.8 -6.1 29.4 59 61 A N >> - 0 0 49 -13,-2.8 3,-2.4 -2,-0.3 4,-0.7 -0.788 38.6-127.8 -80.7 125.0 16.4 -6.3 33.0 60 62 A E G >4 S+ 0 0 134 -2,-0.6 3,-0.9 1,-0.3 4,-0.4 0.820 106.3 62.4 -46.2 -36.3 12.7 -7.2 32.1 61 63 A K G 34 S+ 0 0 122 1,-0.2 -1,-0.3 2,-0.1 3,-0.2 0.753 110.5 37.5 -61.7 -28.3 11.6 -4.3 34.4 62 64 A F G X> S+ 0 0 12 -3,-2.4 4,-2.6 -16,-0.3 3,-0.9 0.379 83.6 103.7-108.7 5.6 13.3 -1.7 32.1 63 65 A K T << S+ 0 0 120 -3,-0.9 -1,-0.1 -4,-0.7 -2,-0.1 0.842 87.0 42.4 -58.0 -37.6 12.7 -3.2 28.7 64 66 A S T 34 S+ 0 0 120 -4,-0.4 -1,-0.3 -3,-0.2 -2,-0.1 0.648 119.5 45.8 -84.9 -12.5 9.9 -0.8 27.8 65 67 A K T <4 S+ 0 0 40 -3,-0.9 17,-1.5 1,-0.1 2,-0.3 0.783 107.7 48.9 -99.2 -34.6 11.8 2.2 29.3 66 68 A A E < -C 81 0A 2 -4,-2.6 2,-0.4 15,-0.2 15,-0.2 -0.889 49.3-173.8-120.3 147.8 15.4 1.9 28.0 67 69 A T E -C 80 0A 79 13,-1.5 13,-2.5 -2,-0.3 2,-0.4 -0.999 14.7-152.3-135.4 128.0 17.1 1.3 24.6 68 70 A L E +C 79 0A 8 -2,-0.4 2,-0.3 11,-0.2 11,-0.2 -0.855 22.9 156.1-107.4 136.2 20.9 0.8 24.3 69 71 A T E -C 78 0A 63 9,-1.8 9,-3.2 -2,-0.4 2,-0.3 -0.913 21.0-148.8-145.5 168.2 23.0 1.7 21.2 70 72 A V E -C 77 0A 38 -2,-0.3 2,-0.5 7,-0.2 7,-0.2 -0.944 10.9-144.7-139.6 159.3 26.7 2.5 20.3 71 73 A D E >> -C 76 0A 66 5,-2.5 5,-1.8 -2,-0.3 4,-0.5 -0.947 13.8-164.4-126.1 104.9 28.6 4.6 17.8 72 74 A K T >45S+ 0 0 69 -2,-0.5 3,-1.5 1,-0.2 -1,-0.1 0.935 81.5 56.6 -57.7 -50.2 31.9 2.8 16.9 73 75 A P T 345S+ 0 0 120 0, 0.0 -1,-0.2 0, 0.0 -2,-0.0 0.865 116.4 35.0 -53.3 -41.1 33.8 5.7 15.3 74 76 A S T 345S- 0 0 60 -3,-0.2 -2,-0.2 2,-0.1 -52,-0.1 0.385 104.6-124.6 -95.1 3.5 33.5 8.0 18.4 75 77 A S T <<5 + 0 0 38 -3,-1.5 -53,-2.6 -4,-0.5 2,-0.4 0.880 61.9 143.3 55.0 46.4 33.8 5.2 21.0 76 78 A T E < -BC 21 71A 4 -5,-1.8 -5,-2.5 -55,-0.2 2,-0.3 -0.936 39.8-155.8-125.1 136.3 30.5 6.2 22.6 77 79 A A E -BC 20 70A 0 -57,-2.2 -57,-1.7 -2,-0.4 2,-0.3 -0.840 16.8-158.4-104.2 146.2 27.7 4.2 24.2 78 80 A Y E -BC 19 69A 59 -9,-3.2 -9,-1.8 -2,-0.3 2,-0.4 -0.933 14.5-166.5-130.0 152.0 24.1 5.6 24.5 79 81 A M E -BC 18 68A 0 -61,-2.0 -61,-2.5 -2,-0.3 2,-0.5 -0.955 9.9-159.3-138.8 115.1 21.0 5.0 26.6 80 82 A Q E -BC 17 67A 23 -13,-2.5 -13,-1.5 -2,-0.4 2,-0.4 -0.848 7.1-168.3 -96.7 124.9 17.6 6.4 25.6 81 83 A L E -BC 16 66A 3 -65,-2.7 -65,-2.4 -2,-0.5 2,-0.3 -0.934 10.4-167.4-112.9 136.1 15.0 6.7 28.3 82 84 A S + 0 0 39 -17,-1.5 -67,-0.2 -2,-0.4 -68,-0.1 -0.829 54.4 14.0-126.4 162.7 11.3 7.5 27.4 83 85 A S S S- 0 0 78 -70,-0.5 -68,-0.2 -2,-0.3 -1,-0.2 0.863 81.6-154.3 43.9 51.9 8.0 8.6 28.9 84 86 A L - 0 0 2 -70,-2.4 -71,-2.4 -3,-0.2 2,-0.2 -0.173 17.8-177.9 -60.5 142.7 9.7 9.6 32.2 85 87 A T > - 0 0 65 -73,-0.2 3,-2.1 -72,-0.1 4,-0.2 -0.743 46.9 -87.6-129.2 177.0 7.9 9.7 35.5 86 88 A S G > S+ 0 0 90 1,-0.3 3,-1.7 -2,-0.2 30,-0.2 0.853 124.3 62.4 -58.5 -35.0 8.8 10.6 39.1 87 89 A E G 3 S+ 0 0 90 1,-0.3 -1,-0.3 -49,-0.0 -3,-0.0 0.517 94.7 64.7 -70.3 -2.2 10.1 7.1 39.7 88 90 A D G < S+ 0 0 11 -3,-2.1 2,-0.3 2,-0.0 -1,-0.3 0.482 70.5 113.1 -97.1 -7.8 12.7 7.7 37.0 89 91 A S < + 0 0 23 -3,-1.7 2,-0.3 -4,-0.2 26,-0.2 -0.542 49.1 104.1 -66.8 127.1 14.5 10.5 38.8 90 92 A A E S- H 0 114B 5 24,-1.9 24,-2.8 -2,-0.3 2,-0.5 -0.976 74.2 -80.5 178.9 179.6 18.0 9.1 39.7 91 93 A V E -FH 37 113B 37 -54,-2.5 -54,-2.0 -2,-0.3 2,-0.4 -0.938 43.5-154.8-104.5 127.0 21.7 9.1 38.9 92 94 A Y E -FH 36 112B 4 20,-2.5 20,-2.0 -2,-0.5 2,-0.3 -0.929 10.9-169.3-108.8 131.9 22.5 6.9 35.9 93 95 A Y E -F 35 0B 49 -58,-2.6 -58,-2.6 -2,-0.4 2,-0.3 -0.887 15.1-150.0-119.3 152.7 25.9 5.2 35.4 94 96 A a E -F 34 0B 0 -2,-0.3 15,-2.3 -60,-0.2 2,-0.3 -0.871 22.1-173.7-114.1 147.1 27.7 3.3 32.6 95 97 A A E -FI 33 108B 0 -62,-2.4 -62,-3.0 -2,-0.3 2,-0.4 -0.988 21.9-120.1-147.8 140.4 30.3 0.7 33.6 96 98 A R E -FI 32 107B 28 11,-2.0 10,-2.1 -2,-0.3 11,-0.7 -0.647 24.6-134.0 -86.5 132.1 32.8 -1.5 31.7 97 99 A Y - 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