==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 05-DEC-01 1GQW . COMPND 2 MOLECULE: ALPHA-KETOGLUTARATE-DEPENDENT TAURINE . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR J.M.ELKINS,M.J.RYLE,I.J.CLIFTON,J.C.DUNNING-HOTOPP, . 550 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24618.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 371 67.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 136 24.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 47 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 102 18.5 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+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 1 0 2 2 0 3 0 0 1 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 8 2 4 10 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 4 2 0 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 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 4 A R 0 0 263 0, 0.0 2,-0.3 0, 0.0 26,-0.1 0.000 360.0 360.0 360.0 145.3 42.8 35.1 22.3 2 5 A L - 0 0 22 25,-0.1 2,-0.8 13,-0.0 15,-0.1 -0.671 360.0-122.7 -93.8 147.1 40.1 36.5 24.6 3 6 A S E -A 16 0A 50 13,-0.7 13,-0.7 -2,-0.3 2,-0.6 -0.761 35.3-177.7 -87.8 107.5 39.3 40.2 25.0 4 7 A I E -A 15 0A 64 -2,-0.8 11,-0.2 11,-0.2 37,-0.0 -0.924 11.2-177.3-115.6 120.2 39.7 41.0 28.7 5 8 A T E -A 14 0A 89 9,-3.6 9,-3.3 -2,-0.6 2,-0.3 -0.948 22.2-138.3-117.0 112.5 39.0 44.5 30.0 6 9 A P E -A 13 0A 76 0, 0.0 7,-0.3 0, 0.0 6,-0.1 -0.529 2.9-152.1 -69.9 128.7 39.7 44.9 33.8 7 10 A L S S- 0 0 71 5,-0.9 6,-0.2 -2,-0.3 5,-0.1 0.531 71.4 -12.6 -80.8 -6.1 37.0 46.9 35.6 8 11 A G S S- 0 0 27 4,-0.7 -1,-0.1 2,-0.3 224,-0.0 -0.979 78.8 -82.9-177.7 170.9 39.4 48.2 38.3 9 12 A P S S+ 0 0 118 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 0.830 116.8 18.2 -60.2 -31.0 42.8 47.9 39.9 10 13 A Y S S+ 0 0 113 1,-0.3 -2,-0.3 219,-0.2 -3,-0.1 -0.018 119.5 13.2-112.0-138.3 41.5 45.0 42.0 11 14 A I S S+ 0 0 2 27,-0.1 -1,-0.3 -4,-0.1 27,-0.1 0.219 93.4 47.7 -34.1 147.9 38.4 42.8 41.6 12 15 A G + 0 0 0 28,-0.1 -5,-0.9 -5,-0.1 -4,-0.7 0.337 41.2 169.3 96.0 142.1 36.5 42.8 38.3 13 16 A A E -A 6 0A 0 27,-0.3 29,-1.8 -7,-0.3 2,-0.4 -0.949 22.6-130.0-177.1 159.5 36.7 42.5 34.5 14 17 A Q E -Ab 5 42A 60 -9,-3.3 -9,-3.6 -2,-0.3 2,-0.2 -0.970 24.8-172.8-125.4 140.4 34.8 42.0 31.2 15 18 A I E -Ab 4 43A 6 27,-2.2 29,-0.5 -2,-0.4 2,-0.3 -0.827 22.2-144.6-131.2 167.2 35.4 39.6 28.3 16 19 A S E +A 3 0A 77 -13,-0.7 -13,-0.7 -2,-0.2 27,-0.1 -0.795 44.8 127.2-135.1 91.9 34.4 38.5 24.7 17 20 A G - 0 0 28 -2,-0.3 -1,-0.0 -15,-0.1 26,-0.0 0.586 60.2-102.5-111.4-105.6 34.5 34.7 24.0 18 21 A A 0 0 63 3,-0.1 27,-0.0 28,-0.0 -2,-0.0 0.417 360.0 360.0-179.5 19.6 31.7 32.6 22.5 19 22 A D 0 0 21 27,-0.0 4,-0.1 29,-0.0 37,-0.1 0.421 360.0 360.0 -28.6 360.0 29.7 30.3 24.9 20 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 21 25 A R 0 0 74 0, 0.0 -3,-0.1 0, 0.0 27,-0.0 0.000 360.0 360.0 360.0 133.4 28.7 26.3 22.1 22 26 A P - 0 0 126 0, 0.0 2,-0.3 0, 0.0 34,-0.0 -0.049 360.0-101.0 -56.8 154.4 31.4 24.7 24.4 23 27 A L - 0 0 17 -4,-0.1 2,-0.8 1,-0.1 3,-0.0 -0.575 25.1-115.0 -87.0 142.0 34.9 26.3 24.9 24 28 A S >> - 0 0 63 -2,-0.3 3,-5.3 1,-0.1 4,-0.6 -0.602 34.4-118.9 -74.2 108.7 38.1 25.3 23.2 25 29 A D H 3> S+ 0 0 125 -2,-0.8 4,-1.6 1,-0.3 5,-0.2 0.640 114.7 58.8 -7.8 -60.7 40.3 24.0 26.0 26 30 A N H 3> S+ 0 0 105 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.780 109.2 42.5 -50.9 -35.3 42.7 26.8 25.2 27 31 A Q H X> S+ 0 0 47 -3,-5.3 4,-2.5 2,-0.2 3,-1.5 0.959 108.0 56.5 -77.3 -57.0 40.1 29.5 25.8 28 32 A F H 3X S+ 0 0 15 -4,-0.6 4,-2.3 1,-0.3 -2,-0.2 0.770 105.8 56.0 -44.5 -26.9 38.6 27.9 29.0 29 33 A E H 3X S+ 0 0 100 -4,-1.6 4,-2.1 -5,-0.4 -1,-0.3 0.892 107.7 45.9 -74.3 -38.2 42.2 28.2 30.2 30 34 A Q H X S+ 0 0 5 -4,-2.5 4,-3.3 2,-0.2 3,-0.7 0.947 110.2 50.5 -60.6 -52.9 38.9 32.3 31.2 32 36 A Y H 3< S+ 0 0 55 -4,-2.3 4,-0.3 1,-0.3 -2,-0.2 0.950 111.6 46.8 -51.3 -55.9 39.8 30.3 34.3 33 37 A H H 3X S+ 0 0 107 -4,-2.1 4,-1.6 1,-0.2 -1,-0.3 0.715 113.4 52.8 -62.8 -16.2 43.0 32.3 34.8 34 38 A A H - 0 0 62 1,-0.1 4,-2.2 -2,-0.1 5,-0.2 -0.756 27.6-106.9-112.6 158.9 20.2 27.3 28.2 50 54 A P H >> S+ 0 0 38 0, 0.0 4,-2.3 0, 0.0 3,-0.7 0.954 124.0 48.0 -49.1 -57.9 20.1 25.6 31.6 51 55 A Q H 3> S+ 0 0 49 1,-0.3 4,-1.0 2,-0.2 -3,-0.0 0.899 113.6 51.2 -49.9 -41.1 21.5 22.4 30.3 52 56 A Q H 3> S+ 0 0 79 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.809 108.7 48.6 -66.3 -35.2 24.2 24.6 28.5 53 57 A Q H X S+ 0 0 0 -4,-2.3 3,-2.4 1,-0.2 4,-1.0 0.942 102.2 56.4 -60.6 -50.7 30.0 24.9 35.3 58 62 A Q H 3< S+ 0 0 106 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.840 89.9 71.8 -51.9 -40.8 31.3 21.4 35.2 59 63 A R T 3< S+ 0 0 95 -4,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.629 104.7 44.4 -54.0 -8.2 34.4 22.4 33.4 60 64 A F T <4 S- 0 0 51 -3,-2.4 2,-0.3 1,-0.4 -1,-0.2 0.813 127.3 -58.0-103.7 -41.1 35.4 24.0 36.7 61 65 A G S < S- 0 0 25 -4,-1.0 -1,-0.4 -3,-0.1 210,-0.1 -0.964 73.3 -45.2 176.3 179.7 34.5 21.3 39.2 62 66 A E - 0 0 159 -2,-0.3 208,-1.4 208,-0.1 2,-0.1 -0.262 64.2-121.4 -61.7 158.6 31.7 19.2 40.6 63 67 A L B -D 269 0A 25 206,-0.2 2,-0.3 42,-0.1 206,-0.2 -0.306 13.7-132.6 -96.6-177.8 28.5 21.1 41.2 64 68 A H - 0 0 23 204,-1.7 2,-0.6 13,-0.3 204,-0.5 -0.988 6.2-142.1-136.9 143.3 26.3 21.8 44.2 65 69 A I - 0 0 91 -2,-0.3 12,-0.1 202,-0.1 13,-0.1 -0.938 25.0-126.8-109.8 117.2 22.5 21.5 44.7 66 70 A H - 0 0 12 -2,-0.6 5,-0.0 10,-0.3 12,-0.0 -0.399 9.9-142.8 -63.8 130.1 21.1 24.2 46.9 67 71 A P S S+ 0 0 43 0, 0.0 106,-0.1 0, 0.0 -1,-0.1 0.443 92.7 20.2 -73.0 -1.2 19.0 22.6 49.7 68 72 A V S S+ 0 0 27 1,-0.1 -2,-0.0 2,-0.1 102,-0.0 0.606 99.6 82.2-131.6 -59.0 16.4 25.4 49.6 69 73 A Y S S- 0 0 28 1,-0.1 12,-0.1 10,-0.0 2,-0.1 -0.181 82.8-105.8 -55.7 146.6 16.3 27.5 46.4 70 74 A P - 0 0 84 0, 0.0 10,-2.7 0, 0.0 2,-0.2 -0.402 32.2-132.3 -75.6 154.2 14.3 25.9 43.5 71 75 A H E -E 79 0A 95 8,-0.3 8,-0.2 1,-0.2 5,-0.2 -0.523 22.4 -93.4-103.5 170.2 16.0 24.3 40.4 72 76 A A E > -E 75 0A 9 6,-1.8 3,-0.5 3,-1.4 -1,-0.2 -0.064 57.7 -72.7 -72.9 179.7 15.5 24.5 36.7 73 77 A E T 3 S- 0 0 105 1,-0.2 -2,-0.1 3,-0.0 3,-0.0 0.895 117.9 -13.8 -35.9 -84.5 13.3 22.3 34.5 74 78 A G T 3 S+ 0 0 59 1,-0.1 2,-0.3 2,-0.0 -1,-0.2 -0.210 120.5 88.4-120.4 40.9 15.4 19.1 34.5 75 79 A V E X +E 72 0A 10 -3,-0.5 -3,-1.4 3,-0.2 3,-0.8 -0.821 44.7 177.8-140.9 95.3 18.6 20.5 35.8 76 80 A D E 3 S+ 0 0 67 -2,-0.3 -10,-0.3 1,-0.2 -1,-0.1 0.567 79.6 64.7 -75.7 -10.0 18.9 20.4 39.6 77 81 A E E 3 S+ 0 0 40 1,-0.1 191,-1.1 -12,-0.1 2,-0.8 0.699 90.8 73.5 -84.6 -20.7 22.4 21.8 39.6 78 82 A I E < S- F 0 267A 0 -3,-0.8 -6,-1.8 189,-0.2 189,-0.2 -0.844 77.1-149.3-101.9 104.0 21.1 25.1 38.1 79 83 A I E -EF 71 266A 2 187,-2.3 187,-2.8 -2,-0.8 2,-0.6 -0.410 6.0-143.2 -70.2 140.2 19.2 27.2 40.6 80 84 A V E - F 0 265A 27 -10,-2.7 2,-0.8 185,-0.2 185,-0.2 -0.943 10.3-166.8-113.4 122.0 16.4 29.4 39.4 81 85 A L E + F 0 264A 29 183,-3.7 183,-2.0 -2,-0.6 2,-0.7 -0.818 13.8 170.5-108.8 90.9 16.0 32.8 41.0 82 86 A D E - F 0 263A 36 -2,-0.8 2,-0.3 181,-0.2 181,-0.2 -0.894 13.4-173.7-106.4 107.5 12.6 34.2 40.0 83 87 A T E + F 0 262A 12 179,-2.8 179,-1.8 -2,-0.7 2,-0.3 -0.737 22.2 113.0-105.0 150.6 11.8 37.3 42.0 84 88 A H B > S-I 87 0B 36 3,-1.9 3,-1.1 -2,-0.3 176,-0.1 -0.943 77.3 -52.7 176.8-165.6 8.7 39.5 42.2 85 89 A N T 3 S+ 0 0 103 174,-0.6 175,-0.1 -2,-0.3 -1,-0.0 0.866 131.7 49.3 -64.4 -38.5 5.9 40.4 44.6 86 90 A D T 3 S+ 0 0 159 1,-0.3 -1,-0.3 173,-0.1 -3,-0.0 0.466 127.8 26.9 -81.3 0.7 4.9 36.9 45.5 87 91 A N B < S-I 84 0B 78 -3,-1.1 -3,-1.9 2,-0.0 -1,-0.3 -0.514 85.4-157.2-160.4 80.7 8.5 36.1 46.1 88 92 A P - 0 0 80 0, 0.0 2,-0.2 0, 0.0 -3,-0.1 -0.148 31.8 -90.9 -59.8 156.2 10.6 39.1 47.2 89 93 A P - 0 0 24 0, 0.0 3,-0.1 0, 0.0 166,-0.1 -0.468 34.9-176.0 -72.3 138.4 14.4 39.2 46.7 90 94 A D + 0 0 32 -2,-0.2 165,-0.0 1,-0.1 -7,-0.0 -0.029 65.6 80.2-125.1 30.3 16.6 37.9 49.6 91 95 A N + 0 0 27 162,-0.2 162,-2.3 1,-0.1 2,-2.0 0.170 51.3 114.9-119.7 16.6 20.1 38.6 48.3 92 96 A D + 0 0 69 160,-0.2 2,-0.3 -3,-0.1 160,-0.1 -0.474 64.6 79.0 -84.9 65.1 20.2 42.3 49.2 93 97 A N S S- 0 0 34 -2,-2.0 2,-0.6 158,-0.2 158,-0.2 -0.935 91.8 -92.9-168.0 146.6 23.0 41.6 51.7 94 98 A W + 0 0 23 -2,-0.3 107,-1.9 158,-0.1 2,-0.3 -0.544 64.7 140.9 -71.6 116.1 26.7 41.0 51.8 95 99 A H B -J 251 0C 4 156,-1.4 156,-2.5 -2,-0.6 2,-0.5 -0.953 49.7-129.5-149.6 162.6 27.3 37.3 51.7 96 100 A T - 0 0 6 -2,-0.3 3,-0.5 154,-0.2 154,-0.1 -0.989 50.3 -95.8-116.8 126.7 29.5 34.6 50.2 97 101 A D S S- 0 0 6 -2,-0.5 10,-0.1 1,-0.2 0, 0.0 -0.127 88.9 -18.6 -51.0 131.2 27.5 31.8 48.5 98 102 A V + 0 0 4 1,-0.1 3,-0.3 6,-0.1 -1,-0.2 0.854 69.9 154.7 37.5 73.2 26.9 28.7 50.7 99 103 A T + 0 0 0 -3,-0.5 -1,-0.1 1,-0.2 50,-0.1 0.308 55.6 86.1-104.6 8.9 29.5 28.9 53.4 100 104 A F S S+ 0 0 1 50,-0.1 2,-0.3 3,-0.1 51,-0.2 0.152 77.8 78.9 -91.9 17.3 27.4 26.9 55.8 101 105 A I S S- 0 0 18 -3,-0.3 76,-0.1 1,-0.1 79,-0.1 -0.910 91.7-113.8-122.0 154.9 28.8 23.7 54.3 102 106 A E S S+ 0 0 59 -2,-0.3 -1,-0.1 1,-0.3 203,-0.1 0.846 114.4 35.1 -55.5 -36.2 32.2 22.2 55.1 103 107 A T S S- 0 0 45 170,-0.2 168,-0.8 -3,-0.0 -1,-0.3 -0.597 86.4-159.0-123.1 71.5 33.3 22.8 51.6 104 108 A P - 0 0 0 0, 0.0 167,-0.2 0, 0.0 -5,-0.2 -0.126 36.3 -84.6 -50.7 141.1 31.8 26.0 50.4 105 109 A P - 0 0 1 0, 0.0 165,-0.3 0, 0.0 3,-0.1 -0.118 26.9-151.7 -50.0 136.5 31.6 26.5 46.6 106 110 A A S S- 0 0 12 163,-1.2 141,-0.5 1,-0.2 2,-0.3 0.356 75.0 -2.2 -94.0 5.6 34.7 27.9 45.0 107 111 A G E -G 269 0A 7 162,-1.3 162,-2.9 138,-0.3 2,-0.3 -0.967 56.4-159.3 179.4 165.4 32.7 29.5 42.2 108 112 A A E -GH 268 244A 1 136,-1.2 136,-1.4 -2,-0.3 2,-0.5 -0.983 14.6-135.2-154.8 160.4 29.3 30.1 40.6 109 113 A I E -GH 267 243A 0 158,-2.4 158,-2.4 -2,-0.3 2,-0.5 -0.964 16.2-164.2-128.9 119.6 27.8 31.1 37.2 110 114 A L E -GH 266 242A 15 132,-3.3 132,-2.6 -2,-0.5 2,-0.5 -0.847 0.6-164.3-106.0 131.4 25.0 33.6 36.9 111 115 A A E -GH 265 241A 2 154,-2.7 154,-1.9 -2,-0.5 2,-1.5 -0.960 18.8-137.1-116.5 121.9 22.9 34.0 33.8 112 116 A A E +G 264 0A 0 128,-2.7 127,-2.6 -2,-0.5 128,-0.4 -0.616 37.0 163.7 -77.8 92.2 20.7 37.1 33.3 113 117 A K E + 0 0 48 -2,-1.5 2,-0.5 150,-1.2 126,-0.3 0.995 62.9 2.1 -74.8 -71.7 17.5 35.5 32.0 114 118 A E E S-G 263 0A 97 149,-1.5 149,-3.2 124,-0.1 -1,-0.3 -0.980 75.0-164.6-124.1 123.6 14.7 38.1 32.4 115 119 A L - 0 0 37 -2,-0.5 146,-0.2 147,-0.2 2,-0.1 -0.664 14.8-123.2-110.6 162.4 15.4 41.6 33.7 116 120 A P - 0 0 13 0, 0.0 3,-0.1 0, 0.0 142,-0.1 -0.424 47.4 -85.4 -91.7 170.9 13.5 44.6 35.0 117 121 A S S S- 0 0 94 140,-0.2 2,-0.3 -2,-0.1 140,-0.1 0.848 100.7 -36.2 -40.1 -54.3 13.5 48.2 33.7 118 122 A T S S+ 0 0 113 138,-0.1 2,-0.2 139,-0.1 -1,-0.1 -0.934 105.1 55.3-161.3 174.6 16.6 49.0 35.7 119 123 A G + 0 0 16 -2,-0.3 117,-0.3 1,-0.1 138,-0.1 -0.628 44.6 116.3 92.2-153.9 18.1 48.1 39.1 120 124 A G + 0 0 0 -2,-0.2 -1,-0.1 1,-0.2 137,-0.1 0.438 54.1 169.6 66.8 -5.3 18.7 44.6 40.3 121 125 A D - 0 0 13 132,-0.1 133,-2.7 115,-0.1 2,-0.4 0.111 21.1-151.6 -36.6 147.5 22.3 45.7 40.2 122 126 A T E -KL 234 253C 3 112,-1.8 112,-2.7 131,-0.2 2,-0.3 -0.992 8.2-164.0-132.6 136.9 24.8 43.3 41.8 123 127 A L E -KL 233 252C 15 129,-3.2 129,-2.5 -2,-0.4 2,-0.4 -0.870 4.7-156.6-120.9 155.0 28.1 44.1 43.4 124 128 A W E -KL 232 251C 0 108,-2.5 108,-2.2 -2,-0.3 2,-0.4 -0.992 5.0-159.7-130.0 135.0 31.2 42.1 44.4 125 129 A T E -KL 231 250C 1 125,-2.8 125,-1.9 -2,-0.4 2,-0.6 -0.937 20.0-124.0-116.8 140.3 33.7 42.9 47.0 126 130 A S E > - L 0 249C 0 104,-2.8 4,-2.2 -2,-0.4 123,-0.2 -0.722 13.0-165.9 -86.6 119.0 37.2 41.5 47.1 127 131 A G H > S+ 0 0 6 121,-2.9 4,-2.2 -2,-0.6 69,-1.5 0.841 91.0 58.4 -68.2 -32.5 38.4 39.7 50.3 128 132 A I H > S+ 0 0 14 120,-0.8 4,-2.2 67,-0.2 -1,-0.2 0.968 110.6 39.4 -61.9 -53.2 41.9 39.8 49.1 129 133 A A H > S+ 0 0 7 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.902 113.2 56.0 -63.6 -42.9 42.1 43.6 48.8 130 134 A A H < S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.895 109.9 47.4 -55.8 -40.4 40.1 44.0 52.0 131 135 A Y H >< S+ 0 0 27 -4,-2.2 3,-1.9 1,-0.2 -2,-0.2 0.901 106.8 54.4 -68.8 -43.1 42.7 41.9 53.7 132 136 A E H 3< S+ 0 0 104 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.799 102.6 61.8 -62.2 -24.3 45.6 43.8 52.2 133 137 A A T 3< S+ 0 0 51 -4,-1.6 -1,-0.3 -5,-0.2 2,-0.2 0.571 82.4 100.5 -78.9 -8.9 44.0 46.9 53.6 134 138 A L S < S- 0 0 6 -3,-1.9 5,-0.1 -4,-0.2 -3,-0.0 -0.580 81.6-111.9 -79.8 139.1 44.2 45.6 57.2 135 139 A S > - 0 0 60 -2,-0.2 4,-2.0 1,-0.1 3,-0.3 -0.221 34.9-105.3 -61.4 161.7 47.1 47.1 59.4 136 140 A V H >> S+ 0 0 83 1,-0.2 4,-2.7 2,-0.2 3,-0.6 0.970 120.3 53.4 -57.4 -55.8 49.7 44.5 60.2 137 141 A P H 3> S+ 0 0 85 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.836 110.9 49.0 -49.7 -32.3 48.6 44.1 63.8 138 142 A F H 3> S+ 0 0 73 -3,-0.3 4,-2.9 2,-0.2 -2,-0.2 0.878 106.9 53.4 -74.6 -37.1 45.1 43.4 62.6 139 143 A R H < S+ 0 0 0 -4,-2.9 3,-2.0 2,-0.1 2,-0.3 0.927 93.2 88.2 -82.2 -44.8 42.7 38.0 62.4 143 147 A S T 3< S+ 0 0 17 -4,-3.1 3,-0.1 1,-0.3 43,-0.1 -0.390 100.0 22.6 -57.3 111.6 44.9 35.3 60.7 144 148 A G T 3 S+ 0 0 26 1,-0.5 -1,-0.3 -2,-0.3 -2,-0.1 -0.024 92.1 115.6 119.9 -32.6 44.2 32.2 62.8 145 149 A L < - 0 0 20 -3,-2.0 39,-2.5 -4,-0.2 40,-0.5 -0.249 53.9-142.0 -67.3 161.5 40.8 33.0 64.3 146 150 A R E -M 183 0D 45 37,-0.3 61,-1.0 38,-0.1 62,-0.8 -0.957 10.4-157.4-126.1 145.7 37.9 30.9 63.4 147 151 A A E -MN 182 206D 0 35,-2.7 35,-2.2 -2,-0.4 2,-0.3 -0.955 16.6-123.0-126.9 145.9 34.3 32.0 62.8 148 152 A E E -MN 181 205D 42 57,-2.8 56,-3.0 -2,-0.4 57,-0.8 -0.651 21.2-161.2 -86.1 137.4 31.0 30.2 63.0 149 153 A H E -MN 180 203D 0 31,-2.6 31,-1.7 -2,-0.3 2,-0.5 -0.973 5.3-166.8-119.0 135.2 28.7 30.1 60.0 150 154 A D >> - 0 0 9 52,-1.9 3,-2.2 -2,-0.4 4,-0.5 -0.960 20.9-152.3-131.1 119.2 25.1 29.3 60.3 151 155 A F H >> S+ 0 0 2 26,-0.6 3,-0.7 -2,-0.5 4,-0.6 0.826 96.9 63.9 -51.6 -35.7 22.7 28.4 57.5 152 156 A R H 34 S+ 0 0 120 1,-0.2 -1,-0.3 2,-0.2 5,-0.1 0.700 87.2 71.2 -67.3 -16.8 19.8 29.7 59.6 153 157 A K H <4 S+ 0 0 88 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.904 111.8 27.3 -66.3 -40.1 21.2 33.2 59.7 154 158 A S H << S+ 0 0 16 -3,-0.7 -1,-0.2 -4,-0.5 -2,-0.2 0.340 131.7 42.2-101.9 2.4 20.4 33.9 56.0 155 159 A F S < S- 0 0 2 -4,-0.6 -1,-0.2 -3,-0.0 -2,-0.2 -0.420 83.5-172.0-143.8 60.4 17.5 31.4 56.0 156 160 A P - 0 0 29 0, 0.0 3,-0.4 0, 0.0 4,-0.2 -0.028 30.8-113.2 -55.5 161.8 15.7 32.0 59.3 157 161 A E S > S+ 0 0 128 1,-0.2 3,-3.1 2,-0.2 13,-0.1 0.956 107.7 61.0 -59.9 -61.1 12.9 29.7 60.4 158 162 A Y G > S+ 0 0 175 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.731 92.7 69.4 -42.2 -30.8 9.9 31.9 60.2 159 163 A K G 3 S+ 0 0 100 -3,-0.4 -1,-0.3 1,-0.3 3,-0.2 0.625 103.3 43.4 -69.4 -9.7 10.4 32.4 56.4 160 164 A Y G < S+ 0 0 33 -3,-3.1 -1,-0.3 -4,-0.2 10,-0.2 -0.114 76.7 99.6-129.5 40.8 9.4 28.8 55.8 161 165 A R < + 0 0 71 -3,-1.1 2,-1.1 5,-0.1 3,-0.2 0.234 53.3 110.6-104.0 9.7 6.4 28.2 57.9 162 166 A K S S- 0 0 69 1,-0.2 -3,-0.0 -3,-0.2 -1,-0.0 -0.762 91.3 -1.2 -88.2 97.7 4.2 28.8 54.8 163 167 A T S >> S- 0 0 68 -2,-1.1 3,-1.2 3,-0.1 4,-0.6 0.841 75.7-123.1 85.0 99.5 2.9 25.3 54.2 164 168 A E H 3> S+ 0 0 81 1,-0.3 4,-1.0 2,-0.2 5,-0.2 0.718 110.5 78.2 -41.4 -25.1 4.1 22.5 56.6 165 169 A E H 34 S+ 0 0 78 1,-0.2 -1,-0.3 2,-0.1 -2,-0.1 0.261 105.9 36.2 -70.0 16.5 5.3 20.8 53.4 166 170 A E H X> S+ 0 0 41 -3,-1.2 4,-3.7 -6,-0.1 3,-0.7 0.559 106.4 55.5-132.6 -59.9 8.0 23.5 53.9 167 171 A H H 3X S+ 0 0 46 -4,-0.6 4,-1.0 1,-0.3 -3,-0.1 0.605 116.4 49.4 -58.4 -5.3 8.8 24.0 57.6 168 172 A Q H 3X S+ 0 0 56 -4,-1.0 4,-1.0 -5,-0.3 -1,-0.3 0.717 109.6 46.1 -99.3 -35.5 9.4 20.3 57.3 169 173 A R H <> S+ 0 0 104 -3,-0.7 4,-1.5 -5,-0.2 -2,-0.2 0.791 114.9 52.7 -74.2 -29.7 11.6 20.6 54.2 170 174 A W H >X S+ 0 0 22 -4,-3.7 4,-2.4 -10,-0.2 3,-0.6 0.980 104.3 50.3 -68.0 -62.0 13.3 23.4 56.1 171 175 A R H 3X S+ 0 0 46 -4,-1.0 4,-2.5 1,-0.3 5,-0.3 0.839 109.0 57.7 -47.2 -35.6 14.1 21.5 59.3 172 176 A E H 3X S+ 0 0 143 -4,-1.0 4,-1.3 1,-0.2 -1,-0.3 0.935 107.9 42.8 -61.7 -49.6 15.5 18.8 57.0 173 177 A A H << S+ 0 0 7 -4,-1.5 -1,-0.2 -3,-0.6 -2,-0.2 0.808 114.3 54.6 -67.2 -30.9 18.0 21.2 55.4 174 178 A V H >< S+ 0 0 27 -4,-2.4 3,-2.7 2,-0.2 -2,-0.2 0.990 108.1 44.0 -66.0 -62.7 18.9 22.6 58.8 175 179 A A H 3< S+ 0 0 85 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.791 114.7 52.8 -54.3 -29.0 19.7 19.4 60.6 176 180 A K T 3< S+ 0 0 72 -4,-1.3 -1,-0.3 -5,-0.3 -2,-0.2 0.452 115.9 40.1 -86.9 -1.1 21.7 18.4 57.5 177 181 A N S < S+ 0 0 29 -3,-2.7 -26,-0.6 -4,-0.1 -1,-0.2 -0.332 78.6 175.3-144.1 56.7 23.7 21.7 57.6 178 182 A P - 0 0 78 0, 0.0 -29,-0.1 0, 0.0 -3,-0.1 -0.078 45.9 -77.0 -60.4 162.0 24.5 22.6 61.2 179 183 A P + 0 0 52 0, 0.0 2,-0.2 0, 0.0 -29,-0.2 -0.323 60.1 175.6 -62.3 144.7 26.7 25.5 62.1 180 184 A L E -M 149 0D 27 -31,-1.7 -31,-2.6 -3,-0.1 2,-0.4 -0.842 26.9 -97.3-140.9 178.6 30.4 25.0 61.5 181 185 A L E +M 148 0D 65 -2,-0.2 -33,-0.2 -33,-0.2 25,-0.0 -0.844 29.2 174.1-110.6 141.7 33.8 26.8 61.6 182 186 A H E -M 147 0D 5 -35,-2.2 -35,-2.7 -2,-0.4 93,-0.1 -0.983 42.8 -94.0-136.8 144.4 35.8 28.5 58.8 183 187 A P E -M 146 0D 20 0, 0.0 -37,-0.3 0, 0.0 3,-0.1 -0.339 22.8-136.1 -62.5 139.4 39.0 30.4 59.2 184 188 A V S S+ 0 0 0 -39,-2.5 13,-3.0 -42,-0.3 2,-0.5 0.822 101.1 40.7 -63.4 -31.6 38.5 34.2 59.5 185 189 A V E S-O 196 0E 0 -40,-0.5 2,-0.3 -43,-0.3 -1,-0.2 -0.958 83.4-162.8-122.3 113.6 41.5 34.6 57.1 186 190 A R E -O 195 0E 1 9,-2.3 9,-2.0 -2,-0.5 2,-0.4 -0.680 11.1-141.0 -97.7 146.6 41.5 32.1 54.3 187 191 A T E -OP 194 275E 10 88,-3.1 88,-0.6 -2,-0.3 7,-0.2 -0.893 32.6-107.1-104.6 136.7 44.4 31.2 52.0 188 192 A H > - 0 0 3 5,-2.3 4,-1.0 -2,-0.4 60,-0.0 -0.481 16.4-142.6 -69.4 120.8 43.6 30.7 48.3 189 193 A P T 4 S+ 0 0 39 0, 0.0 -1,-0.1 0, 0.0 84,-0.0 0.890 99.3 16.4 -44.6 -49.0 43.8 27.0 47.3 190 194 A V T 4 S+ 0 0 77 3,-0.0 -2,-0.1 1,-0.0 -154,-0.0 0.905 136.2 34.4 -94.7 -57.7 45.3 28.0 43.9 191 195 A S T 4 S- 0 0 53 1,-0.1 3,-0.1 2,-0.1 -1,-0.0 0.850 86.4-147.3 -71.1 -30.1 46.6 31.6 44.2 192 196 A G < + 0 0 40 -4,-1.0 2,-0.1 1,-0.3 -1,-0.1 0.604 45.6 147.5 73.4 10.5 47.6 31.1 47.7 193 197 A K - 0 0 109 -6,-0.1 -5,-2.3 1,-0.1 2,-0.3 -0.426 50.9-111.9 -75.7 154.0 46.8 34.8 48.4 194 198 A Q E +O 187 0E 38 -7,-0.2 2,-0.3 -3,-0.1 -7,-0.2 -0.685 42.0 169.6 -90.3 144.3 45.4 35.8 51.8 195 199 A A E -O 186 0E 1 -9,-2.0 -9,-2.3 -2,-0.3 -67,-0.2 -0.998 39.1-104.1-154.6 146.5 41.9 37.0 52.1 196 200 A L E -O 185 0E 11 -69,-1.5 -11,-0.2 -2,-0.3 -65,-0.1 -0.481 33.1-167.9 -68.7 142.1 39.2 37.9 54.8 197 201 A F + 0 0 6 -13,-3.0 2,-0.3 -2,-0.1 -12,-0.1 -0.170 45.1 98.7-132.0 43.6 36.6 35.1 54.9 198 202 A V - 0 0 3 -14,-0.2 2,-0.4 5,-0.1 3,-0.1 -0.897 47.0-165.4-121.2 154.0 33.6 36.1 56.9 199 203 A N >> - 0 0 0 -2,-0.3 4,-2.2 1,-0.1 3,-1.3 -0.990 29.0-131.2-143.5 134.4 30.4 37.4 55.4 200 204 A E T 34 S+ 0 0 85 -2,-0.4 -105,-0.2 1,-0.3 -1,-0.1 0.850 104.7 70.1 -49.5 -32.2 27.5 39.2 57.1 201 205 A G T 34 S- 0 0 3 -107,-1.9 -1,-0.3 1,-0.1 -106,-0.1 0.845 123.8 -4.7 -55.8 -42.0 25.3 36.7 55.4 202 206 A F T <4 S+ 0 0 5 -3,-1.3 -52,-1.9 -49,-0.1 -2,-0.2 0.682 96.9 107.2-126.0 -32.5 26.3 33.7 57.5 203 207 A T E < +N 149 0D 0 -4,-2.2 -54,-0.3 -54,-0.2 3,-0.1 -0.350 36.1 175.3 -57.4 121.2 29.1 34.5 60.0 204 208 A T E - 0 0 48 -56,-3.0 2,-0.3 1,-0.3 -1,-0.2 0.774 58.3 -21.4-100.4 -32.9 27.6 34.5 63.4 205 209 A R E -N 148 0D 112 -57,-0.8 -57,-2.8 13,-0.0 2,-1.0 -0.907 57.6-107.0-175.7 147.7 30.6 35.0 65.7 206 210 A I E > -N 147 0D 1 -2,-0.3 3,-0.8 -59,-0.3 -59,-0.3 -0.754 33.3-156.1 -84.1 107.4 34.4 34.7 65.9 207 211 A V T 3 S+ 0 0 42 -61,-1.0 -1,-0.2 -2,-1.0 -60,-0.1 0.617 79.8 66.9 -61.2 -16.7 34.6 31.7 68.2 208 212 A D T 3 S+ 0 0 51 -62,-0.8 2,-0.3 2,-0.1 -1,-0.2 -0.065 97.5 47.3-103.5 36.7 38.1 32.5 69.5 209 213 A V S < S- 0 0 37 -3,-0.8 5,-0.1 -64,-0.0 0, 0.0 -0.949 98.3 -67.8-160.4 165.5 37.5 35.8 71.4 210 214 A S > - 0 0 54 -2,-0.3 4,-3.9 1,-0.1 5,-0.3 -0.209 48.8-109.7 -61.5 152.7 35.0 37.1 74.0 211 215 A E H > S+ 0 0 172 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.922 123.5 45.8 -48.9 -50.2 31.4 37.5 72.9 212 216 A K H > S+ 0 0 153 2,-0.2 4,-2.3 1,-0.2 -1,-0.3 0.849 114.4 49.7 -64.5 -31.9 31.9 41.3 73.1 213 217 A E H > S+ 0 0 101 -3,-0.2 4,-2.7 2,-0.2 5,-0.2 0.948 111.1 47.0 -70.6 -48.7 35.2 41.0 71.3 214 218 A S H X S+ 0 0 5 -4,-3.9 4,-2.4 1,-0.2 5,-0.2 0.923 113.1 51.7 -57.3 -42.4 33.7 38.9 68.5 215 219 A E H X S+ 0 0 111 -4,-2.7 4,-1.8 -5,-0.3 -1,-0.2 0.937 110.1 47.5 -61.1 -47.2 30.9 41.3 68.3 216 220 A A H X S+ 0 0 58 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.924 113.1 47.9 -60.7 -46.9 33.2 44.3 68.0 217 221 A L H X S+ 0 0 24 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.871 109.6 51.6 -63.4 -41.5 35.4 42.7 65.3 218 222 A L H X S+ 0 0 11 -4,-2.4 4,-3.4 -5,-0.2 5,-0.3 0.884 106.3 54.6 -67.4 -33.3 32.5 41.5 63.2 219 223 A S H X S+ 0 0 67 -4,-1.8 4,-1.2 -5,-0.2 -1,-0.2 0.949 112.2 44.5 -62.3 -45.9 31.0 45.0 63.1 220 224 A F H X S+ 0 0 86 -4,-1.7 4,-3.6 2,-0.2 3,-0.3 0.951 117.5 44.0 -62.0 -51.7 34.2 46.4 61.9 221 225 A L H X S+ 0 0 2 -4,-2.9 4,-2.2 2,-0.2 5,-0.2 0.962 108.3 54.6 -61.9 -52.3 34.7 43.7 59.3 222 226 A F H < S+ 0 0 28 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.826 119.0 39.3 -53.2 -25.6 31.2 43.6 58.0 223 227 A A H >< S+ 0 0 59 -4,-1.2 3,-2.5 -5,-0.3 4,-0.5 0.898 107.8 60.8 -85.5 -48.3 31.7 47.3 57.4 224 228 A H H >< S+ 0 0 32 -4,-3.6 3,-1.3 1,-0.3 -2,-0.2 0.852 98.0 58.2 -47.4 -44.8 35.3 47.2 56.2 225 229 A I T 3< S+ 0 0 3 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.1 0.562 95.2 69.7 -67.4 -5.7 34.4 45.0 53.2 226 230 A T T < + 0 0 64 -3,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.743 63.9 124.1 -83.0 -25.9 32.0 47.8 52.2 227 231 A K X - 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