==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 10-MAY-11 3RXY . COMPND 2 MOLECULE: NIF3 PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SPHAEROBACTER THERMOPHILUS; . AUTHOR K.MICHALSKA,C.TESAR,S.CLANCY,Z.OTWINOWSKI,A.JOACHIMIAK,MIDWE . 1652 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 62872.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1224 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 138 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 77 4.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 69 4.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 205 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 644 39.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 36 2.2 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 6 3 3 2 11 16 9 2 4 2 0 0 0 0 6 6 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 12 18 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 . 12 7 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 0 A A 0 0 138 0, 0.0 3,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 -26.6 47.7 -47.3 48.9 2 1 A X - 0 0 113 1,-0.1 264,-0.0 35,-0.0 0, 0.0 -0.314 360.0 -89.2 -68.9 154.8 46.7 -50.2 51.2 3 2 A A - 0 0 86 1,-0.1 -1,-0.1 -2,-0.0 33,-0.1 -0.276 51.5 -94.3 -65.2 152.1 44.8 -53.3 49.8 4 3 A G - 0 0 9 1,-0.1 2,-0.3 -3,-0.1 33,-0.2 -0.185 41.7-107.1 -63.3 159.2 41.0 -53.2 49.8 5 4 A L B -A 36 0A 5 31,-2.7 31,-2.3 30,-0.1 2,-0.2 -0.647 23.3-128.9 -93.8 148.8 39.0 -54.6 52.6 6 5 A S > - 0 0 21 -2,-0.3 4,-1.9 29,-0.2 28,-0.3 -0.529 25.9-114.1 -83.9 163.0 37.0 -57.8 52.4 7 6 A T H > S+ 0 0 4 26,-2.6 4,-1.6 1,-0.2 5,-0.1 0.834 121.0 57.3 -65.5 -32.6 33.3 -57.9 53.5 8 7 A A H > S+ 0 0 59 25,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.909 106.2 49.2 -61.0 -42.9 34.4 -60.2 56.4 9 8 A E H > S+ 0 0 78 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.884 107.6 54.2 -63.8 -38.7 36.9 -57.4 57.5 10 9 A L H X S+ 0 0 0 -4,-1.9 4,-1.1 1,-0.2 -1,-0.2 0.846 111.0 46.5 -65.6 -34.6 34.1 -54.8 57.4 11 10 A V H X S+ 0 0 18 -4,-1.6 4,-2.3 2,-0.2 3,-0.3 0.945 111.2 51.6 -70.1 -47.3 32.0 -57.0 59.7 12 11 A D H X S+ 0 0 107 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.874 104.9 55.6 -62.7 -34.7 35.0 -57.6 62.1 13 12 A I H X S+ 0 0 19 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.896 112.6 43.3 -62.1 -43.6 35.7 -53.8 62.4 14 13 A A H X S+ 0 0 0 -4,-1.1 4,-2.7 -3,-0.3 -2,-0.2 0.917 113.9 49.1 -67.8 -48.7 32.1 -53.2 63.6 15 14 A L H <>S+ 0 0 17 -4,-2.3 5,-3.3 2,-0.2 4,-0.4 0.879 113.5 48.5 -60.4 -39.1 31.9 -56.3 66.0 16 15 A E H ><5S+ 0 0 162 -4,-2.5 3,-1.1 -5,-0.2 -2,-0.2 0.950 113.0 45.6 -69.0 -43.0 35.3 -55.2 67.5 17 16 A X H 3<5S+ 0 0 45 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.895 115.1 48.6 -62.4 -43.0 34.1 -51.6 68.0 18 17 A A T 3<5S- 0 0 2 -4,-2.7 -1,-0.3 -5,-0.1 -2,-0.2 0.476 110.5-125.4 -71.4 -13.2 30.8 -52.9 69.4 19 18 A E T < 5 + 0 0 150 -3,-1.1 2,-0.3 -4,-0.4 -3,-0.2 0.900 60.2 149.5 62.2 44.0 32.7 -55.3 71.8 20 19 A X < - 0 0 40 -5,-3.3 -1,-0.2 -6,-0.1 3,-0.1 -0.781 45.4-160.5-108.6 156.4 30.7 -58.2 70.3 21 20 A R S S+ 0 0 242 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.492 77.6 36.5-109.6 -7.2 31.7 -61.9 69.9 22 21 A T S S- 0 0 113 -7,-0.1 -1,-0.1 0, 0.0 0, 0.0 -0.961 88.4-101.5-143.0 152.4 29.0 -62.9 67.2 23 22 A L - 0 0 78 -2,-0.3 4,-0.1 -3,-0.1 -11,-0.0 -0.674 44.8-121.3 -71.8 113.8 27.4 -61.3 64.3 24 23 A P > - 0 0 16 0, 0.0 3,-1.3 0, 0.0 110,-0.1 -0.270 21.2-115.9 -57.7 152.4 23.8 -60.1 65.4 25 24 A A T 3 S+ 0 0 24 1,-0.3 49,-0.4 49,-0.2 50,-0.2 0.614 110.0 65.8 -68.1 -11.5 21.0 -61.6 63.3 26 25 A D T 3 S+ 0 0 0 49,-0.2 2,-0.4 48,-0.1 -1,-0.3 0.252 94.8 68.1 -96.2 14.8 19.9 -58.2 62.0 27 26 A S < + 0 0 4 -3,-1.3 2,-0.3 106,-0.1 106,-0.2 -0.981 62.7 160.3-133.7 130.4 23.2 -57.7 60.0 28 27 A A E -B 132 0B 8 104,-0.9 104,-2.5 -2,-0.4 2,-0.6 -0.988 40.9-121.8-154.3 155.1 24.2 -59.8 57.0 29 28 A V E +B 131 0B 46 -2,-0.3 102,-0.3 102,-0.2 3,-0.2 -0.903 26.4 178.7 -96.9 119.6 26.5 -59.9 54.0 30 29 A Y E S+ 0 0 31 100,-2.5 2,-0.4 -2,-0.6 101,-0.2 0.846 76.3 17.2 -89.7 -39.0 24.3 -60.3 50.9 31 30 A V E S-B 130 0B 25 99,-2.1 99,-2.0 97,-0.0 -1,-0.3 -0.987 84.8-144.1-137.1 117.0 27.1 -60.3 48.2 32 31 A E + 0 0 156 -2,-0.4 2,-0.3 97,-0.2 -26,-0.0 -0.386 18.2 179.4 -80.6 165.8 30.7 -60.9 49.4 33 32 A S - 0 0 29 -2,-0.1 -26,-2.6 96,-0.1 -25,-0.4 -0.958 27.5-154.6-160.2 155.0 34.0 -59.5 48.3 34 33 A T S S+ 0 0 123 -2,-0.3 2,-0.2 -28,-0.3 -28,-0.1 0.503 87.9 44.0-106.4 -12.3 37.7 -59.7 49.1 35 34 A D + 0 0 95 24,-0.1 2,-0.5 -32,-0.0 -29,-0.2 -0.665 59.0 160.7-144.4 89.4 38.8 -56.2 47.8 36 35 A L B +A 5 0A 2 -31,-2.3 -31,-2.7 -2,-0.2 3,-0.1 -0.917 6.1 155.6-111.2 119.3 36.7 -53.0 48.6 37 36 A K S S+ 0 0 63 -2,-0.5 232,-2.9 1,-0.3 2,-0.4 0.692 72.4 30.4-111.8 -31.7 38.5 -49.7 48.3 38 37 A R E S+c 269 0B 69 230,-0.2 21,-2.6 19,-0.1 22,-0.8 -0.985 72.9 173.8-137.1 115.2 35.6 -47.3 47.7 39 38 A V E -cd 270 60B 0 230,-3.1 232,-3.3 -2,-0.4 2,-0.5 -0.880 28.5-132.3-123.9 155.6 32.2 -48.0 49.1 40 39 A X E -cd 271 61B 0 20,-2.1 22,-2.8 -2,-0.3 2,-0.4 -0.916 25.3-167.3-102.5 130.8 28.9 -46.2 49.3 41 40 A X E +cd 272 62B 0 230,-2.6 232,-1.7 -2,-0.5 2,-0.3 -0.987 14.6 158.6-123.0 135.7 27.3 -46.2 52.7 42 41 A G E - d 0 63B 0 20,-2.2 22,-0.8 -2,-0.4 232,-0.2 -0.975 44.7-127.5-145.4 157.3 23.7 -45.2 53.5 43 42 A I S S+ 0 0 0 231,-2.2 22,-2.7 230,-0.4 21,-1.0 0.947 104.0 36.0 -70.0 -47.8 21.2 -45.8 56.3 44 43 A D S S+ 0 0 45 230,-0.4 2,-0.5 20,-0.2 -1,-0.2 -0.942 72.7 177.5-112.9 117.7 18.5 -47.0 53.9 45 44 A I + 0 0 14 -2,-0.5 18,-0.1 20,-0.3 74,-0.1 -0.965 10.3 151.6-124.2 122.2 19.6 -49.0 50.9 46 45 A G > - 0 0 12 -2,-0.5 4,-1.8 73,-0.0 5,-0.2 -0.517 63.7 -70.2-126.9-168.7 17.2 -50.5 48.3 47 46 A P H > S+ 0 0 17 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.871 129.2 54.4 -57.2 -41.1 17.5 -51.4 44.6 48 47 A A H > S+ 0 0 10 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.915 108.7 49.0 -60.4 -43.3 17.6 -47.7 43.5 49 48 A E H > S+ 0 0 15 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.863 109.7 51.3 -66.3 -34.6 20.5 -47.0 45.8 50 49 A L H X S+ 0 0 0 -4,-1.8 4,-1.9 2,-0.2 -1,-0.2 0.892 109.9 50.3 -67.4 -38.3 22.4 -50.2 44.4 51 50 A L H X S+ 0 0 6 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.914 110.7 49.7 -64.5 -41.1 21.8 -48.9 40.8 52 51 A L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 5,-0.2 0.953 106.8 53.9 -59.8 -53.7 23.2 -45.5 42.0 53 52 A A H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 4,-0.4 0.860 109.9 48.9 -50.7 -40.1 26.3 -47.2 43.5 54 53 A R H ><5S+ 0 0 90 -4,-1.9 3,-1.1 3,-0.2 -1,-0.2 0.912 110.1 51.3 -65.6 -43.2 26.9 -48.9 40.0 55 54 A Q H 3<5S+ 0 0 86 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.885 110.7 48.2 -60.6 -37.5 26.5 -45.5 38.3 56 55 A L T 3<5S- 0 0 41 -4,-2.5 -1,-0.3 -5,-0.1 -2,-0.2 0.524 115.6-118.4 -79.6 -7.8 29.1 -43.9 40.7 57 56 A G T < 5 + 0 0 46 -3,-1.1 -3,-0.2 -4,-0.4 2,-0.1 0.788 51.2 172.0 73.3 32.2 31.5 -46.9 40.1 58 57 A C < - 0 0 5 -5,-2.9 -1,-0.2 -6,-0.2 -19,-0.2 -0.454 34.3-143.8 -74.6 145.4 31.4 -48.0 43.7 59 58 A D S S- 0 0 65 -21,-2.6 2,-0.3 1,-0.2 -20,-0.2 0.721 77.5 -12.1 -76.5 -30.4 33.2 -51.3 44.7 60 59 A G E -d 39 0B 0 -22,-0.8 -20,-2.1 68,-0.1 2,-0.4 -0.967 62.0-123.0-161.0 173.0 30.6 -52.2 47.3 61 60 A V E -de 40 130B 1 68,-1.9 70,-1.7 -2,-0.3 2,-0.5 -0.998 11.4-161.8-132.7 132.9 27.6 -50.9 49.4 62 61 A I E -de 41 131B 0 -22,-2.8 -20,-2.2 -2,-0.4 2,-0.3 -0.959 13.0-174.0-112.2 121.5 27.2 -50.7 53.2 63 62 A A E -de 42 132B 0 68,-2.7 70,-2.1 -2,-0.5 -20,-0.2 -0.782 18.4-157.6-104.0 161.9 23.6 -50.3 54.4 64 63 A H S S+ 0 0 2 -21,-1.0 -21,-0.2 -22,-0.8 -20,-0.2 0.819 76.4 67.1 -99.8 -54.6 22.6 -49.8 58.1 65 64 A H S S- 0 0 96 -22,-2.7 -20,-0.3 -23,-0.1 -23,-0.1 -0.353 103.8 -92.0 -66.3 140.1 19.0 -51.0 58.0 66 65 A P - 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -21,-0.1 -0.226 37.1-164.4 -48.8 134.0 18.3 -54.7 57.2 67 66 A A - 0 0 11 1,-0.4 52,-0.4 -39,-0.1 2,-0.3 0.257 49.0 -83.4-112.9 16.1 17.9 -55.0 53.4 68 67 A G S >> S+ 0 0 4 51,-0.1 4,-1.4 50,-0.1 3,-1.1 -0.894 89.8 84.8 120.1-153.7 16.4 -58.5 53.3 69 68 A G H 3> S- 0 0 21 47,-2.8 4,-2.2 -2,-0.3 3,-0.3 -0.156 112.8 -23.8 56.5-143.7 17.9 -61.9 53.4 70 69 A S H 3> S+ 0 0 58 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.698 135.4 65.7 -74.6 -19.3 18.6 -63.4 56.8 71 70 A A H <> S+ 0 0 0 -3,-1.1 4,-0.5 2,-0.2 -1,-0.2 0.932 111.4 33.5 -68.3 -46.2 18.8 -59.8 58.4 72 71 A T H < S+ 0 0 33 -4,-1.4 3,-0.4 -3,-0.3 -2,-0.2 0.889 121.5 51.2 -75.1 -41.6 15.1 -59.2 57.7 73 72 A L H < S+ 0 0 33 -4,-2.2 -2,-0.2 1,-0.2 -3,-0.2 0.922 121.0 30.5 -60.0 -51.1 14.2 -62.9 58.3 74 73 A N H >< S+ 0 0 57 -4,-2.8 3,-2.1 -49,-0.4 4,-0.4 0.366 82.8 115.5 -98.0 8.2 16.0 -63.2 61.7 75 74 A F G >< + 0 0 41 -4,-0.5 3,-2.1 -3,-0.4 4,-0.5 0.834 67.5 66.0 -43.6 -45.3 15.6 -59.6 62.9 76 75 A P G > S+ 0 0 6 0, 0.0 3,-1.0 0, 0.0 -1,-0.3 0.748 86.8 69.7 -58.1 -23.0 13.3 -60.7 65.8 77 76 A E G X S+ 0 0 122 -3,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.753 92.3 58.9 -61.8 -26.9 16.3 -62.6 67.5 78 77 A V G X S+ 0 0 8 -3,-2.1 3,-2.3 -4,-0.4 -1,-0.2 0.802 85.6 78.7 -73.0 -25.2 17.9 -59.2 68.3 79 78 A L G X S+ 0 0 1 -3,-1.0 3,-1.5 -4,-0.5 4,-0.4 0.611 74.7 76.0 -58.8 -18.9 14.8 -58.1 70.4 80 79 A T G X> S+ 0 0 78 -3,-0.8 3,-1.5 1,-0.3 4,-1.2 0.782 79.1 73.7 -63.6 -26.5 16.0 -60.3 73.4 81 80 A R H <> S+ 0 0 34 -3,-2.3 4,-2.4 1,-0.3 -1,-0.3 0.788 85.7 64.2 -54.5 -28.9 18.6 -57.4 73.9 82 81 A H H <> S+ 0 0 0 -3,-1.5 4,-1.7 120,-0.3 -1,-0.3 0.834 100.9 51.4 -64.9 -31.2 15.5 -55.4 75.3 83 82 A V H <> S+ 0 0 9 -3,-1.5 4,-2.8 -4,-0.4 -2,-0.2 0.936 109.8 47.0 -66.6 -52.0 15.4 -58.0 78.1 84 83 A E H X S+ 0 0 99 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.856 113.5 49.1 -60.1 -42.3 19.1 -57.6 79.0 85 84 A L H X S+ 0 0 2 -4,-2.4 4,-0.8 2,-0.2 -1,-0.2 0.891 113.2 46.2 -65.9 -39.7 18.8 -53.8 79.0 86 85 A X H ><>S+ 0 0 0 -4,-1.7 5,-2.3 1,-0.2 3,-0.9 0.934 111.6 51.8 -67.3 -42.8 15.7 -54.0 81.2 87 86 A V H ><5S+ 0 0 69 -4,-2.8 3,-1.5 1,-0.2 -2,-0.2 0.833 104.0 58.4 -59.5 -39.7 17.4 -56.5 83.6 88 87 A E H 3<5S+ 0 0 118 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.748 107.8 46.9 -62.3 -31.1 20.5 -54.1 83.9 89 88 A H T <<5S- 0 0 58 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.229 131.5 -91.6 -97.7 12.5 18.1 -51.4 85.2 90 89 A G T < 5S+ 0 0 51 -3,-1.5 -3,-0.2 1,-0.3 -2,-0.1 0.508 77.0 140.4 96.1 6.8 16.4 -53.7 87.7 91 90 A V < - 0 0 2 -5,-2.3 -1,-0.3 -6,-0.1 -2,-0.1 -0.706 59.4-111.8 -77.9 128.3 13.4 -55.1 85.8 92 91 A P > - 0 0 68 0, 0.0 4,-2.0 0, 0.0 5,-0.2 -0.241 25.9-114.0 -60.5 146.0 13.1 -58.9 86.7 93 92 A A H > S+ 0 0 39 1,-0.2 4,-1.3 2,-0.2 -6,-0.1 0.741 115.8 48.2 -50.7 -33.5 13.9 -61.2 83.8 94 93 A T H > S+ 0 0 99 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.895 110.8 48.3 -79.1 -43.1 10.1 -62.5 83.6 95 94 A A H > S+ 0 0 28 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.775 113.5 50.3 -64.2 -29.6 8.5 -58.9 83.8 96 95 A A H X S+ 0 0 0 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.870 111.6 46.8 -75.3 -37.8 11.1 -58.0 81.0 97 96 A R H X S+ 0 0 141 -4,-1.3 4,-0.8 -5,-0.2 -2,-0.2 0.876 111.4 52.3 -71.9 -34.8 10.0 -61.0 78.9 98 97 A D H >< S+ 0 0 124 -4,-2.4 3,-0.8 1,-0.2 4,-0.4 0.929 107.2 52.3 -65.8 -44.3 6.4 -60.2 79.5 99 98 A A H 3< S+ 0 0 17 -4,-1.7 4,-0.3 1,-0.2 3,-0.2 0.779 114.2 41.5 -64.2 -32.9 6.9 -56.6 78.3 100 99 A I H 3X S+ 0 0 7 -4,-1.3 4,-2.8 1,-0.2 -1,-0.2 0.525 88.5 94.0 -91.9 -5.7 8.6 -57.6 74.9 101 100 A Q H S+ 0 0 29 -4,-0.4 4,-2.2 -3,-0.2 5,-0.2 0.916 115.1 45.4 -65.9 -47.6 3.8 -58.4 72.0 103 102 A L H > S+ 0 0 29 -4,-0.3 4,-2.5 1,-0.2 -2,-0.2 0.914 114.8 50.6 -62.3 -41.5 6.5 -56.7 69.9 104 103 A L H X S+ 0 0 39 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.924 111.1 47.3 -60.2 -49.3 8.3 -60.2 69.6 105 104 A T H X S+ 0 0 55 -4,-2.5 4,-1.8 2,-0.2 -2,-0.2 0.924 116.9 42.6 -61.4 -46.8 5.0 -62.0 68.3 106 105 A R H X S+ 0 0 85 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.874 112.8 53.0 -69.5 -39.2 4.2 -59.2 65.8 107 106 A S H X S+ 0 0 5 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.823 107.7 51.9 -61.8 -39.4 7.8 -58.9 64.6 108 107 A L H X S+ 0 0 78 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.938 111.7 46.7 -64.0 -44.9 7.9 -62.7 63.9 109 108 A L H X S+ 0 0 10 -4,-1.8 4,-0.8 1,-0.2 -2,-0.2 0.921 114.4 47.8 -62.3 -42.5 4.7 -62.4 61.8 110 109 A R H >X S+ 0 0 122 -4,-2.5 4,-0.7 1,-0.2 3,-0.6 0.887 109.2 53.1 -66.7 -41.1 6.3 -59.3 60.0 111 110 A A H >< S+ 0 0 9 -4,-2.8 3,-0.7 1,-0.2 -2,-0.2 0.905 108.0 51.5 -61.9 -39.2 9.6 -61.2 59.4 112 111 A Q H 3< S+ 0 0 8 -4,-2.2 1241,-0.3 1,-0.2 -1,-0.2 0.711 109.3 50.7 -68.2 -24.3 7.7 -64.2 57.8 113 112 A S H << S+ 0 0 25 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.537 86.2 104.8 -97.1 -6.2 5.7 -61.8 55.4 114 113 A A S << S- 0 0 28 -4,-0.7 2,-1.3 -3,-0.7 1240,-0.3 -0.288 77.8-119.9 -71.4 160.2 8.7 -59.8 53.8 115 114 A N > + 0 0 25 1,-0.2 3,-1.8 1238,-0.1 4,-0.4 -0.689 40.0 179.1 -98.1 76.0 10.1 -60.3 50.4 116 115 A H T 3 S+ 0 0 19 -2,-1.3 -47,-2.8 1,-0.3 -1,-0.2 0.758 73.3 49.7 -51.0 -38.8 13.5 -61.2 51.9 117 116 A D T 3> S+ 0 0 45 -49,-0.2 4,-2.3 -3,-0.2 1262,-0.4 0.435 85.1 93.6 -89.9 4.9 15.2 -61.8 48.5 118 117 A H H <> S+ 0 0 27 -3,-1.8 4,-1.4 1261,-0.2 1261,-0.5 0.980 95.6 26.7 -58.9 -73.1 14.0 -58.6 46.8 119 118 A T H > S+ 0 0 19 -52,-0.4 4,-2.4 -4,-0.4 3,-0.4 0.932 122.5 53.8 -63.1 -42.4 17.0 -56.2 47.4 120 119 A P H > S+ 0 0 3 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.870 105.6 54.8 -57.7 -35.1 19.6 -59.1 47.6 121 120 A S H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.879 108.8 48.5 -63.3 -38.0 18.4 -60.4 44.2 122 121 A V H X S+ 0 0 0 -4,-1.4 4,-2.5 -3,-0.4 5,-0.2 0.947 110.6 49.8 -64.2 -53.4 19.1 -56.9 42.7 123 122 A A H X>S+ 0 0 0 -4,-2.4 5,-2.9 1,-0.2 4,-0.8 0.875 112.0 49.2 -54.9 -39.5 22.6 -56.8 44.3 124 123 A R H <5S+ 0 0 114 -4,-2.2 3,-0.5 3,-0.2 -1,-0.2 0.918 111.2 48.3 -68.9 -41.2 23.4 -60.3 42.9 125 124 A L H <5S+ 0 0 51 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.880 116.3 43.3 -65.6 -35.5 22.2 -59.3 39.3 126 125 A L H <5S- 0 0 6 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.616 107.7-131.8 -79.4 -14.0 24.3 -56.1 39.5 127 126 A E T <5 + 0 0 159 -4,-0.8 -3,-0.2 -3,-0.5 -4,-0.1 0.926 51.5 160.0 56.1 46.7 27.2 -58.3 41.1 128 127 A X < - 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