==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 31-JAN-00 1EEJ . COMPND 2 MOLECULE: THIOL:DISULFIDE INTERCHANGE PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR A.A.MCCARTHY,P.W.HAEBEL,A.TORRONEN,V.RYBIN,E.N.BAKER, . 432 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21410.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 313 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 16 3.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 73 16.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 36 8.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 129 29.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.1 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 2 1 1 2 3 4 1 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 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 0 PARALLEL BRIDGES PER LADDER . 0 3 9 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 A D > 0 0 112 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 177.0 7.0 23.6 -17.0 2 2 A D H > + 0 0 93 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.895 360.0 55.2 -53.7 -44.6 8.8 20.6 -15.4 3 3 A A H > S+ 0 0 46 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.901 107.5 47.4 -57.9 -46.8 11.8 21.0 -17.8 4 4 A A H > S+ 0 0 16 37,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.931 114.9 46.0 -63.0 -45.1 12.5 24.6 -16.9 5 5 A I H X S+ 0 0 0 -4,-2.0 4,-2.2 36,-0.3 -2,-0.2 0.901 113.3 49.9 -64.5 -40.6 12.3 23.9 -13.2 6 6 A Q H X S+ 0 0 106 -4,-2.8 4,-1.9 -5,-0.2 -1,-0.2 0.865 109.7 50.6 -66.7 -36.5 14.5 20.8 -13.5 7 7 A Q H X S+ 0 0 131 -4,-2.3 4,-1.8 -5,-0.2 -1,-0.2 0.880 110.7 49.0 -69.8 -37.0 17.1 22.6 -15.5 8 8 A T H X S+ 0 0 8 -4,-1.9 4,-1.0 2,-0.2 -2,-0.2 0.926 111.7 48.2 -67.4 -44.2 17.3 25.4 -13.0 9 9 A L H <>S+ 0 0 2 -4,-2.2 5,-2.7 1,-0.2 3,-0.5 0.879 109.4 54.8 -63.0 -36.2 17.6 23.0 -10.1 10 10 A A H ><5S+ 0 0 65 -4,-1.9 3,-2.1 1,-0.2 -1,-0.2 0.894 100.1 59.3 -64.1 -39.5 20.3 21.2 -12.1 11 11 A K H 3<5S+ 0 0 161 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.810 108.0 46.5 -58.6 -29.9 22.3 24.4 -12.4 12 12 A M T 3<5S- 0 0 74 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.295 116.5-115.0 -95.3 8.7 22.4 24.6 -8.6 13 13 A G T < 5S+ 0 0 67 -3,-2.1 2,-0.3 1,-0.3 -3,-0.2 0.708 71.8 143.2 65.1 18.4 23.4 20.9 -8.4 14 14 A I < - 0 0 26 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.3 -0.726 43.8-145.4 -95.3 140.4 20.1 20.4 -6.7 15 15 A K - 0 0 149 -2,-0.3 18,-1.3 -3,-0.1 2,-0.3 -0.905 14.3-135.2-107.1 127.9 18.0 17.3 -7.2 16 16 A S E -A 32 0A 48 -2,-0.5 16,-0.2 16,-0.2 3,-0.1 -0.639 16.3-172.7 -84.1 137.6 14.2 17.6 -7.1 17 17 A S E S- 0 0 84 14,-3.3 2,-0.2 -2,-0.3 15,-0.2 0.669 72.6 -10.2 -99.3 -23.5 12.2 15.1 -5.1 18 18 A D E -A 31 0A 44 13,-1.2 13,-2.4 2,-0.0 2,-0.6 -0.751 53.0-146.6-179.3 127.4 8.7 16.2 -6.3 19 19 A I E +A 30 0A 34 -2,-0.2 11,-0.2 11,-0.2 -17,-0.1 -0.898 30.9 171.8-103.2 114.2 7.2 19.1 -8.2 20 20 A Q E -A 29 0A 58 9,-3.5 9,-2.8 -2,-0.6 -2,-0.0 -0.749 35.7 -88.0-118.5 166.0 3.7 20.0 -6.9 21 21 A P E -A 28 0A 85 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.214 35.9-145.6 -67.7 163.4 1.2 22.8 -7.6 22 22 A A - 0 0 21 5,-0.6 5,-0.2 2,-0.2 4,-0.1 -0.951 22.3-121.6-129.4 149.2 1.2 26.1 -5.7 23 23 A P S S+ 0 0 70 0, 0.0 2,-0.5 0, 0.0 5,-0.1 0.418 96.8 78.4 -71.7 6.6 -1.7 28.2 -4.6 24 24 A V S > S- 0 0 13 3,-0.2 3,-1.2 233,-0.0 -2,-0.2 -0.970 88.1-119.6-119.0 124.6 -0.1 31.1 -6.6 25 25 A A T 3 S+ 0 0 94 -2,-0.5 3,-0.1 1,-0.2 15,-0.0 -0.249 93.6 30.4 -60.2 145.4 -0.3 31.2 -10.4 26 26 A G T 3 S+ 0 0 37 1,-0.2 15,-2.6 -4,-0.1 16,-0.4 0.503 109.7 70.6 85.8 3.6 3.0 31.0 -12.3 27 27 A M E < - B 0 40A 1 -3,-1.2 -5,-0.6 13,-0.3 2,-0.3 -0.960 61.5-141.1-148.0 166.7 4.9 28.9 -9.8 28 28 A K E -AB 21 39A 57 11,-2.5 11,-2.0 -2,-0.3 2,-0.6 -0.907 23.1-116.2-130.1 156.0 5.2 25.5 -8.3 29 29 A T E -AB 20 38A 9 -9,-2.8 -9,-3.5 -2,-0.3 2,-0.5 -0.826 37.9-169.0 -90.5 119.0 5.9 23.9 -4.9 30 30 A V E -AB 19 37A 0 7,-3.3 7,-3.2 -2,-0.6 2,-0.7 -0.938 13.8-158.9-120.7 117.8 9.2 22.0 -5.2 31 31 A L E +AB 18 36A 19 -13,-2.4 -14,-3.3 -2,-0.5 -13,-1.2 -0.823 27.4 164.9 -93.7 119.0 10.5 19.7 -2.6 32 32 A T E > -AB 16 35A 4 3,-2.3 3,-1.6 -2,-0.7 -16,-0.2 -0.679 56.0 -96.2-124.8 179.1 14.3 19.2 -3.0 33 33 A N T 3 S+ 0 0 90 -18,-1.3 3,-0.1 1,-0.3 -17,-0.1 0.387 126.2 55.4 -76.6 4.5 17.2 17.8 -1.0 34 34 A S T 3 S- 0 0 74 1,-0.5 -1,-0.3 -19,-0.2 2,-0.2 0.182 123.1 -94.4-118.4 9.9 17.7 21.5 0.0 35 35 A G E < -B 32 0A 12 -3,-1.6 -3,-2.3 2,-0.1 2,-0.5 -0.553 64.6 -30.8 107.2-173.5 14.2 22.0 1.4 36 36 A V E +B 31 0A 21 -5,-0.2 13,-1.3 -2,-0.2 2,-0.3 -0.728 61.4 180.0 -88.4 123.4 11.0 23.3 -0.0 37 37 A L E -BC 30 48A 14 -7,-3.2 -7,-3.3 -2,-0.5 2,-0.6 -0.896 25.8-137.9-122.6 151.2 11.3 25.9 -2.7 38 38 A Y E -BC 29 47A 1 9,-2.4 9,-2.9 -2,-0.3 2,-0.4 -0.949 28.5-175.8-107.0 121.3 8.8 27.9 -4.8 39 39 A I E -BC 28 46A 0 -11,-2.0 -11,-2.5 -2,-0.6 7,-0.2 -0.977 25.4-118.4-123.9 131.4 10.0 28.1 -8.3 40 40 A T E > -B 27 0A 7 5,-2.1 3,-2.4 -2,-0.4 -13,-0.3 -0.272 32.0-109.8 -62.8 152.9 8.3 30.1 -11.1 41 41 A D T 3 S+ 0 0 51 -15,-2.6 -36,-0.3 1,-0.3 -37,-0.2 0.732 119.8 53.8 -55.8 -26.3 7.1 28.0 -14.1 42 42 A D T 3 S- 0 0 84 -16,-0.4 -1,-0.3 -38,-0.1 -2,-0.1 0.445 107.9-125.9 -88.5 -2.5 9.8 29.5 -16.3 43 43 A G S < S+ 0 0 2 -3,-2.4 -2,-0.1 2,-0.2 228,-0.1 0.560 79.2 115.9 70.0 9.0 12.5 28.5 -13.8 44 44 A K + 0 0 107 1,-0.1 227,-2.6 226,-0.1 228,-0.4 0.727 69.8 40.6 -82.6 -23.6 13.8 32.1 -13.7 45 45 A H E - D 0 270A 13 225,-0.2 -5,-2.1 226,-0.2 2,-0.4 -0.983 58.0-167.9-133.6 142.3 13.0 32.8 -10.0 46 46 A I E -CD 39 269A 5 223,-2.3 223,-3.2 -2,-0.4 2,-0.5 -0.982 4.9-168.4-125.4 134.3 13.3 30.8 -6.8 47 47 A I E -CD 38 268A 0 -9,-2.9 -9,-2.4 -2,-0.4 221,-0.2 -0.987 21.1-130.6-126.6 122.4 11.8 31.8 -3.5 48 48 A Q E -C 37 0A 81 219,-2.3 218,-2.3 -2,-0.5 -11,-0.2 -0.465 47.1-108.5 -68.4 140.7 12.7 30.1 -0.2 49 49 A G S S+ 0 0 23 -13,-1.3 2,-0.1 216,-0.2 -1,-0.1 -0.016 74.5 106.1 -77.5-169.9 9.7 29.1 1.8 50 50 A P - 0 0 30 0, 0.0 215,-2.6 0, 0.0 2,-0.4 0.591 47.1-161.3 -86.0 172.3 7.6 28.9 3.7 51 51 A M E -F 264 0B 0 213,-0.2 11,-1.4 -2,-0.1 12,-1.2 -0.888 6.6-155.9-109.7 142.2 4.5 30.3 2.0 52 52 A Y E -FG 263 61B 60 211,-3.4 211,-2.1 -2,-0.4 2,-0.7 -0.934 13.9-141.8-122.3 144.5 1.5 31.4 4.0 53 53 A D E +FG 262 60B 38 7,-2.4 7,-1.8 -2,-0.4 209,-0.2 -0.925 26.5 169.3-100.6 114.6 -2.2 31.7 3.1 54 54 A V + 0 0 14 207,-2.7 208,-0.2 -2,-0.7 -1,-0.1 -0.078 46.2 102.7-118.5 32.9 -3.4 34.8 4.8 55 55 A S S S+ 0 0 69 206,-0.4 -1,-0.1 3,-0.1 2,-0.1 0.583 79.5 55.4 -88.6 -11.7 -6.7 35.2 3.1 56 56 A G S S- 0 0 48 2,-0.3 4,-0.0 -3,-0.2 0, 0.0 -0.311 107.7 -68.6-109.8-167.1 -8.5 33.8 6.2 57 57 A T S S+ 0 0 140 -2,-0.1 156,-0.1 156,-0.1 158,-0.0 0.925 114.1 9.5 -46.5 -62.6 -8.9 34.3 9.9 58 58 A A S S- 0 0 57 154,-0.1 -2,-0.3 155,-0.1 -3,-0.1 -0.856 93.8 -87.7-122.0 158.2 -5.4 33.3 10.9 59 59 A P - 0 0 72 0, 0.0 2,-0.5 0, 0.0 -5,-0.2 -0.360 37.8-157.3 -66.2 142.7 -2.3 32.6 8.8 60 60 A V E -G 53 0B 25 -7,-1.8 -7,-2.4 -2,-0.0 2,-1.2 -0.985 17.4-130.7-125.7 123.2 -1.8 29.0 7.6 61 61 A N E > -G 52 0B 26 -2,-0.5 4,-1.8 -9,-0.2 -9,-0.2 -0.581 24.1-176.8 -72.7 98.3 1.6 27.6 6.7 62 62 A V H > S+ 0 0 12 -11,-1.4 4,-2.0 -2,-1.2 -1,-0.2 0.792 80.4 59.6 -68.4 -26.6 0.8 26.1 3.3 63 63 A T H > S+ 0 0 6 -12,-1.2 4,-2.4 2,-0.2 -1,-0.2 0.941 108.3 43.2 -65.5 -47.3 4.3 24.8 3.0 64 64 A N H > S+ 0 0 3 -13,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.849 109.1 59.8 -65.6 -34.6 3.9 22.7 6.2 65 65 A K H >< S+ 0 0 99 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.919 108.9 43.1 -59.1 -44.4 0.4 21.7 5.0 66 66 A M H >< S+ 0 0 74 -4,-2.0 3,-2.6 1,-0.2 4,-0.3 0.928 106.3 61.2 -66.5 -46.4 2.1 20.1 1.9 67 67 A L H >X S+ 0 0 7 -4,-2.4 4,-2.4 1,-0.3 3,-0.6 0.629 80.6 84.4 -57.1 -14.7 4.8 18.6 4.0 68 68 A L H S+ 0 0 117 -3,-2.6 4,-1.2 2,-0.2 -1,-0.3 0.925 105.5 42.1 -63.2 -45.7 2.5 14.3 2.9 70 70 A Q H <4 S+ 0 0 68 -3,-0.6 4,-0.5 -4,-0.3 -2,-0.2 0.880 113.5 53.9 -68.4 -39.2 6.1 13.6 4.0 71 71 A L H >< S+ 0 0 3 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.950 108.6 47.2 -61.1 -50.4 5.0 13.4 7.6 72 72 A N H >< S+ 0 0 85 -4,-3.1 3,-1.5 1,-0.3 4,-0.2 0.779 101.7 65.9 -64.2 -24.6 2.4 10.8 6.9 73 73 A A T 3< S+ 0 0 78 -4,-1.2 -1,-0.3 1,-0.3 3,-0.2 0.666 102.6 49.2 -69.5 -15.2 4.9 8.8 4.8 74 74 A L T X> S+ 0 0 24 -3,-1.8 3,-1.2 -4,-0.5 4,-0.6 0.256 76.4 114.1-105.4 9.2 6.8 8.3 8.1 75 75 A E G X4 S+ 0 0 88 -3,-1.5 3,-1.0 1,-0.3 -1,-0.1 0.850 76.5 49.6 -48.2 -44.5 3.7 7.1 10.0 76 76 A K G 34 S+ 0 0 173 1,-0.2 -1,-0.3 -4,-0.2 -2,-0.1 0.771 107.0 55.9 -69.8 -25.2 5.0 3.6 10.5 77 77 A E G <4 S+ 0 0 38 -3,-1.2 -1,-0.2 -4,-0.1 -2,-0.2 0.526 89.3 101.2 -83.9 -5.1 8.3 5.0 11.8 78 78 A M S << S- 0 0 4 -3,-1.0 2,-0.7 -4,-0.6 43,-0.2 -0.478 74.6-129.6 -79.5 151.1 6.5 7.0 14.5 79 79 A I E -K 120 0C 0 41,-1.4 41,-2.5 -2,-0.1 2,-0.5 -0.914 34.0-153.0 -99.7 113.7 6.3 5.7 18.1 80 80 A V E -K 119 0C 54 -2,-0.7 2,-0.6 39,-0.2 39,-0.2 -0.794 25.6-175.0-102.2 130.0 2.6 5.9 18.9 81 81 A Y E -K 118 0C 23 37,-2.9 37,-2.0 -2,-0.5 2,-0.2 -0.850 27.7-152.0-118.1 88.5 1.0 6.4 22.3 82 82 A K - 0 0 119 -2,-0.6 35,-0.1 35,-0.2 34,-0.1 -0.418 6.9-133.9 -69.2 129.9 -2.7 6.1 21.4 83 83 A A > - 0 0 0 -2,-0.2 3,-0.8 5,-0.2 34,-0.1 -0.668 13.5-135.6 -82.0 133.4 -5.4 7.8 23.5 84 84 A P T 3 S+ 0 0 98 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.933 106.4 31.0 -54.0 -48.9 -8.3 5.5 24.3 85 85 A Q T 3 S- 0 0 140 27,-0.5 2,-0.4 -3,-0.1 32,-0.0 -0.702 94.4-157.5-110.6 75.4 -10.8 8.2 23.5 86 86 A E < + 0 0 77 -3,-0.8 30,-0.2 -2,-0.7 3,-0.1 -0.386 33.5 151.0 -62.5 112.3 -8.8 10.0 20.8 87 87 A K + 0 0 151 28,-3.1 2,-0.3 -2,-0.4 29,-0.2 0.647 68.9 28.3-110.8 -26.8 -9.9 13.6 20.3 88 88 A H E -l 116 0C 16 27,-2.2 29,-2.8 2,-0.0 2,-0.5 -0.980 61.2-158.9-136.8 147.0 -6.6 15.1 19.1 89 89 A V E +l 117 0C 45 -2,-0.3 99,-0.4 27,-0.2 2,-0.3 -0.980 17.8 175.4-130.0 117.4 -3.6 13.7 17.3 90 90 A I E -l 118 0C 3 27,-2.4 29,-2.0 -2,-0.5 2,-0.5 -0.912 22.8-142.9-122.3 150.6 -0.3 15.5 17.5 91 91 A T E -lM 119 186C 3 95,-2.1 95,-3.0 -2,-0.3 2,-0.5 -0.960 20.5-160.2-113.1 125.5 3.1 14.6 16.2 92 92 A V E -lM 120 185C 0 27,-3.3 29,-2.1 -2,-0.5 2,-0.7 -0.930 14.8-148.1-115.9 125.9 6.0 15.5 18.5 93 93 A F E +lM 121 184C 0 91,-2.7 91,-1.7 -2,-0.5 2,-0.3 -0.804 36.4 178.2 -86.5 118.3 9.6 15.9 17.5 94 94 A T E -l 122 0C 1 27,-2.2 29,-2.8 -2,-0.7 2,-0.4 -0.809 29.4-151.1-125.0 162.9 11.4 14.8 20.6 95 95 A D > - 0 0 0 -2,-0.3 3,-2.2 27,-0.2 6,-0.2 -0.989 13.6-147.2-134.1 118.8 15.0 14.3 21.9 96 96 A I T 3 S+ 0 0 24 -2,-0.4 -1,-0.1 1,-0.3 26,-0.0 0.647 101.5 58.1 -63.2 -10.7 15.7 11.6 24.5 97 97 A T T 3 S+ 0 0 68 4,-0.0 2,-0.5 5,-0.0 -1,-0.3 0.285 86.6 100.6 -99.5 9.0 18.5 13.9 25.8 98 98 A a <> - 0 0 5 -3,-2.2 4,-1.7 1,-0.1 5,-0.1 -0.844 62.8-151.0-102.4 125.5 16.0 16.8 26.4 99 99 A G H > S+ 0 0 59 -2,-0.5 4,-2.0 1,-0.2 -1,-0.1 0.872 98.3 49.1 -59.3 -42.4 14.7 17.5 29.9 100 100 A Y H > S+ 0 0 142 82,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.824 108.6 54.8 -67.6 -31.7 11.4 19.0 28.8 101 101 A a H > S+ 0 0 0 2,-0.2 4,-2.6 -6,-0.2 -1,-0.2 0.866 107.9 49.6 -69.1 -35.3 10.9 16.0 26.5 102 102 A H H X S+ 0 0 67 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.901 109.4 51.2 -68.3 -41.7 11.4 13.7 29.5 103 103 A K H < S+ 0 0 114 -4,-2.0 4,-0.5 2,-0.2 -2,-0.2 0.837 112.0 47.7 -64.5 -34.4 8.8 15.7 31.5 104 104 A L H >< S+ 0 0 3 -4,-1.8 3,-1.5 2,-0.2 -2,-0.2 0.960 112.7 47.6 -71.2 -50.8 6.4 15.5 28.7 105 105 A H H >< S+ 0 0 17 -4,-2.6 3,-2.1 1,-0.3 4,-0.3 0.852 103.0 62.0 -58.8 -37.6 6.9 11.7 28.3 106 106 A E T 3< S+ 0 0 146 -4,-2.4 -1,-0.3 1,-0.3 3,-0.2 0.733 108.1 45.3 -61.2 -22.1 6.5 11.1 32.0 107 107 A Q T X> S+ 0 0 50 -3,-1.5 4,-1.7 -4,-0.5 3,-1.0 0.139 76.1 118.6-107.4 18.9 3.0 12.5 31.7 108 108 A M H <> S+ 0 0 12 -3,-2.1 4,-2.8 1,-0.3 5,-0.2 0.903 72.8 55.4 -51.3 -47.9 2.1 10.5 28.6 109 109 A A H 3> S+ 0 0 71 -4,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.829 107.3 52.0 -56.0 -32.6 -0.8 8.6 30.4 110 110 A D H <> S+ 0 0 94 -3,-1.0 4,-1.2 2,-0.2 -1,-0.2 0.880 109.0 47.5 -72.4 -39.5 -2.2 12.1 31.3 111 111 A Y H <>S+ 0 0 1 -4,-1.7 5,-2.6 -3,-0.2 3,-0.4 0.935 114.4 48.4 -64.5 -45.1 -2.1 13.3 27.7 112 112 A N H ><5S+ 0 0 25 -4,-2.8 3,-1.6 1,-0.2 -27,-0.5 0.873 107.7 54.6 -61.2 -39.8 -3.7 10.1 26.6 113 113 A A H 3<5S+ 0 0 81 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.779 104.2 55.5 -66.3 -27.2 -6.4 10.4 29.4 114 114 A L T 3<5S- 0 0 62 -4,-1.2 -1,-0.3 -3,-0.4 -2,-0.2 0.222 127.5-100.2 -89.8 14.4 -7.2 13.8 28.0 115 115 A G T < 5S+ 0 0 2 -3,-1.6 -28,-3.1 1,-0.2 -27,-2.2 0.617 79.0 137.8 79.9 13.9 -7.9 12.3 24.6 116 116 A I E < - 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p 0 305D 0 -5,-2.7 2,-0.5 -29,-0.2 -1,-0.2 -0.842 38.1-158.2-101.6 118.0 39.3 55.1 1.6 334 117 B T E - p 0 306D 1 -29,-2.9 -27,-2.6 -2,-0.6 2,-0.5 -0.781 12.2-155.4 -89.7 130.5 36.2 57.2 1.8 335 118 B V E -Op 298 307D 1 -37,-2.3 -37,-3.3 -2,-0.5 2,-0.5 -0.941 9.0-169.3-113.1 127.9 34.1 56.5 4.9 336 119 B R E -Op 297 308D 42 -29,-2.5 -27,-3.0 -2,-0.5 2,-0.3 -0.968 15.4-147.1-117.0 120.5 30.3 57.2 5.0 337 120 B Y E +Op 296 309D 0 -41,-3.3 -41,-1.6 -2,-0.5 2,-0.3 -0.665 19.0 178.6 -95.2 144.0 28.7 57.0 8.4 338 121 B L E - p 0 310D 0 -29,-2.0 -27,-2.4 -2,-0.3 2,-0.3 -0.938 38.4-106.1-129.6 149.7 25.1 55.9 9.4 339 122 B A E + p 0 311D 0 -2,-0.3 52,-0.2 -29,-0.2 -27,-0.2 -0.618 36.5 172.7 -85.9 135.3 24.1 55.9 13.1 340 123 B F - 0 0 10 -29,-2.9 2,-0.8 -2,-0.3 3,-0.1 -0.712 14.3-162.3-142.5 88.0 23.8 52.6 15.0 341 124 B P > - 0 0 0 0, 0.0 3,-2.4 0, 0.0 -29,-0.1 -0.602 5.8-158.8 -72.5 107.7 23.2 53.1 18.7 342 125 B R T 3 S+ 0 0 116 -2,-0.8 3,-0.1 1,-0.3 -30,-0.0 0.816 92.3 61.5 -56.0 -31.2 24.0 49.7 20.2 343 126 B Q T 3 S- 0 0 113 1,-0.3 -1,-0.3 -3,-0.1 2,-0.1 0.460 112.8-124.2 -75.6 -1.3 21.9 50.6 23.2 344 127 B G X - 0 0 9 -3,-2.4 3,-0.8 3,-0.1 6,-0.4 -0.289 46.0 -29.0 87.7-174.9 18.9 50.9 20.9 345 128 B L T 3 S+ 0 0 67 1,-0.2 3,-0.1 -3,-0.1 4,-0.1 -0.392 122.4 29.7 -78.4 155.5 16.5 53.7 20.3 346 129 B D T 3 S+ 0 0 133 1,-0.3 -1,-0.2 -2,-0.1 2,-0.1 0.550 92.3 132.2 73.3 8.9 15.7 56.4 22.9 347 130 B S S <> S- 0 0 14 -3,-0.8 4,-2.4 1,-0.1 -1,-0.3 -0.400 75.7-109.8 -85.6 165.6 19.1 55.9 24.3 348 131 B D H > S+ 0 0 123 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.908 122.1 54.4 -60.9 -38.6 21.5 58.7 25.2 349 132 B A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.893 107.9 47.6 -61.5 -42.3 23.6 57.5 22.3 350 133 B E H > S+ 0 0 27 -6,-0.4 4,-2.0 2,-0.2 -1,-0.2 0.910 112.5 49.2 -66.6 -41.5 20.7 57.8 19.9 351 134 B K H X S+ 0 0 126 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.901 111.8 49.6 -63.8 -41.7 19.8 61.2 21.2 352 135 B E H X S+ 0 0 67 -4,-2.5 4,-1.8 1,-0.2 -2,-0.2 0.894 112.2 46.1 -65.7 -42.2 23.4 62.4 20.8 353 136 B M H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.820 105.8 60.1 -72.9 -28.6 23.7 61.1 17.2 354 137 B K H X S+ 0 0 42 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.945 107.2 47.6 -60.4 -45.1 20.4 62.7 16.3 355 138 B A H < S+ 0 0 8 -4,-1.6 3,-0.3 1,-0.2 4,-0.3 0.911 113.2 47.6 -61.3 -45.2 21.9 66.0 17.3 356 139 B I H >< S+ 0 0 0 -4,-1.8 3,-1.6 1,-0.2 -2,-0.2 0.941 110.9 49.4 -61.2 -51.5 25.1 65.3 15.3 357 140 B W H 3< S+ 0 0 2 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.667 112.3 50.6 -64.6 -16.4 23.3 64.2 12.1 358 141 B d T 3< S+ 0 0 21 -4,-1.0 -1,-0.3 -3,-0.3 21,-0.2 0.386 86.8 120.3-101.9 2.1 21.1 67.3 12.3 359 142 B A S < S- 0 0 27 -3,-1.6 3,-0.5 -4,-0.3 4,-0.1 -0.176 78.3-113.3 -67.8 160.0 23.9 69.8 12.7 360 143 B K S S+ 0 0 223 1,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.796 118.2 24.4 -59.4 -30.6 24.7 72.7 10.3 361 144 B D S > S- 0 0 84 1,-0.1 4,-2.5 -5,-0.1 -1,-0.3 -0.855 73.4-167.8-139.6 96.8 27.9 70.7 9.5 362 145 B K H > S+ 0 0 54 -3,-0.5 4,-2.5 -2,-0.3 5,-0.2 0.885 88.2 51.7 -52.9 -45.2 27.5 67.0 10.2 363 146 B N H > S+ 0 0 49 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.953 111.2 44.5 -60.1 -52.6 31.2 66.3 9.8 364 147 B K H > S+ 0 0 127 1,-0.2 4,-3.0 2,-0.2 -1,-0.2 0.908 114.0 51.5 -60.1 -40.8 32.3 69.1 12.2 365 148 B A H X S+ 0 0 4 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.910 111.5 45.7 -63.0 -43.7 29.6 68.0 14.7 366 149 B F H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.936 113.8 50.8 -64.9 -43.3 30.7 64.4 14.6 367 150 B D H X S+ 0 0 65 -4,-2.9 4,-1.1 -5,-0.2 -2,-0.2 0.918 110.3 49.7 -58.2 -46.7 34.4 65.5 14.9 368 151 B D H ><>S+ 0 0 47 -4,-3.0 5,-2.5 2,-0.2 3,-0.5 0.949 113.1 44.4 -59.1 -53.0 33.5 67.7 17.9 369 152 B V H ><5S+ 0 0 22 -4,-2.4 3,-2.5 1,-0.3 -2,-0.2 0.943 113.2 50.1 -58.6 -49.9 31.7 65.0 19.9 370 153 B M H 3<5S+ 0 0 23 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.728 106.0 59.7 -61.6 -19.7 34.3 62.4 19.1 371 154 B A T <<5S- 0 0 70 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.440 126.2-102.6 -87.0 -1.5 36.8 64.9 20.3 372 155 B G T < 5S+ 0 0 68 -3,-2.5 -3,-0.2 1,-0.3 -2,-0.1 0.520 82.8 124.9 93.3 5.7 35.1 65.0 23.7 373 156 B K < - 0 0 134 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.3 -0.381 63.8-105.8 -90.5 174.0 33.2 68.3 23.2 374 157 B S - 0 0 120 -2,-0.1 2,-0.2 -3,-0.1 -5,-0.0 -0.893 26.9-143.1-106.8 128.9 29.5 68.8 23.5 375 158 B V - 0 0 24 -2,-0.5 -19,-0.1 1,-0.1 -20,-0.1 -0.616 26.1-105.6 -88.5 148.3 27.3 69.2 20.4 376 159 B A - 0 0 73 -2,-0.2 -1,-0.1 1,-0.1 -11,-0.0 -0.511 42.2-101.9 -72.8 134.7 24.4 71.6 20.3 377 160 B P - 0 0 124 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.307 51.4-177.9 -55.9 137.0 21.0 69.9 20.5 378 161 B A - 0 0 36 -3,-0.1 2,-0.4 -19,-0.0 -19,-0.1 -0.991 20.2-156.5-143.7 151.3 19.5 69.8 17.0 379 162 B S + 0 0 110 -2,-0.3 2,-0.3 -21,-0.2 -24,-0.0 -0.982 27.7 134.6-129.7 139.1 16.3 68.7 15.3 380 163 B d - 0 0 50 -2,-0.4 -22,-0.1 2,-0.3 -23,-0.0 -0.899 66.0 -78.5-162.0-174.3 15.7 67.8 11.6 381 164 B D S S+ 0 0 143 -2,-0.3 2,-0.1 2,-0.1 -23,-0.0 0.459 84.9 117.7 -82.1 1.5 14.0 65.1 9.5 382 165 B V - 0 0 8 -28,-0.1 2,-0.6 1,-0.1 -2,-0.3 -0.465 51.3-157.7 -66.5 136.3 16.8 62.5 9.9 383 166 B D >> - 0 0 72 -2,-0.1 3,-1.9 1,-0.1 4,-0.8 -0.916 11.6-165.5-121.7 104.9 15.4 59.5 11.7 384 167 B I H 3> S+ 0 0 0 -2,-0.6 4,-2.8 1,-0.3 5,-0.2 0.771 86.6 72.2 -57.4 -26.9 18.1 57.4 13.5 385 168 B A H 3> S+ 0 0 26 1,-0.2 4,-2.9 2,-0.2 -1,-0.3 0.821 94.1 54.1 -59.5 -30.5 15.6 54.6 13.8 386 169 B D H <> S+ 0 0 81 -3,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.900 109.0 46.2 -70.6 -40.9 16.0 54.1 10.0 387 170 B H H X S+ 0 0 0 -4,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.950 117.7 44.1 -64.4 -48.9 19.7 53.7 10.3 388 171 B Y H X S+ 0 0 65 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.949 115.0 47.7 -60.4 -52.2 19.4 51.4 13.2 389 172 B A H X S+ 0 0 45 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.911 112.8 48.4 -57.5 -46.1 16.5 49.4 11.7 390 173 B L H X S+ 0 0 10 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.909 110.2 52.0 -62.6 -42.2 18.4 49.0 8.3 391 174 B G H X>S+ 0 0 0 -4,-2.4 5,-3.0 -5,-0.2 4,-1.0 0.935 110.4 48.7 -58.7 -45.5 21.5 47.9 10.1 392 175 B V H ><5S+ 0 0 72 -4,-2.5 3,-1.0 1,-0.2 -2,-0.2 0.935 110.4 50.2 -59.8 -47.1 19.5 45.3 12.0 393 176 B Q H 3<5S+ 0 0 62 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.831 110.0 52.2 -60.4 -33.2 17.9 44.0 8.8 394 177 B L H 3<5S- 0 0 35 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.651 125.8 -99.9 -78.5 -16.8 21.4 43.8 7.2 395 178 B G T <<5 + 0 0 43 -4,-1.0 2,-0.2 -3,-1.0 -3,-0.2 0.562 59.8 165.6 109.3 11.3 22.7 41.7 10.0 396 179 B V < + 0 0 12 -5,-3.0 -1,-0.2 -6,-0.2 3,-0.1 -0.445 4.6 163.8 -63.4 125.6 24.6 44.3 12.1 397 180 B S + 0 0 107 1,-0.3 2,-0.3 -2,-0.2 -1,-0.1 0.099 63.1 2.9-130.1 19.1 25.3 42.8 15.5 398 181 B G S S- 0 0 26 14,-0.0 -1,-0.3 -88,-0.0 14,-0.2 -0.897 85.6 -62.0 171.0 163.6 28.0 45.2 16.8 399 182 B T S S+ 0 0 19 -2,-0.3 -82,-0.2 1,-0.1 14,-0.2 -0.921 100.5 34.3-125.0 148.0 29.9 48.4 15.9 400 183 B P S S+ 0 0 1 0, 0.0 12,-2.4 0, 0.0 2,-0.4 0.568 76.0 174.4 -78.1 150.6 31.7 49.4 13.9 401 184 B A E -QR 310 411D 0 -91,-1.6 -91,-2.9 10,-0.2 2,-0.4 -0.994 17.4-146.5-125.5 129.7 30.1 47.4 11.1 402 185 B V E -QR 309 410D 1 8,-2.2 8,-3.9 -2,-0.4 2,-0.6 -0.807 8.5-163.3-103.9 134.0 31.2 47.8 7.5 403 186 B V E -QR 308 409D 1 -95,-3.2 -95,-2.4 -2,-0.4 6,-0.2 -0.965 21.8-139.7-113.4 119.3 29.1 47.6 4.4 404 187 B L > - 0 0 6 4,-3.3 3,-2.2 -2,-0.6 -97,-0.1 -0.270 26.3-102.8 -75.3 163.5 31.2 47.1 1.2 405 188 B S T 3 S+ 0 0 109 -99,-0.3 -1,-0.1 1,-0.3 -98,-0.1 0.695 123.7 53.4 -59.1 -20.9 30.4 48.8 -2.2 406 189 B N T 3 S- 0 0 73 2,-0.1 -1,-0.3 0, 0.0 -2,-0.0 0.492 126.4-100.4 -92.6 -4.9 29.0 45.6 -3.5 407 190 B G S < S+ 0 0 21 -3,-2.2 -2,-0.1 1,-0.3 2,-0.1 0.276 72.7 144.4 107.0 -10.6 26.7 45.3 -0.5 408 191 B T - 0 0 59 -5,-0.1 -4,-3.3 1,-0.1 2,-0.5 -0.384 43.2-136.5 -67.3 135.2 28.5 42.8 1.7 409 192 B L E +R 403 0D 40 -6,-0.2 -6,-0.2 -15,-0.1 -1,-0.1 -0.805 22.2 179.1 -94.8 127.8 28.4 43.3 5.5 410 193 B V E -R 402 0D 30 -8,-3.9 -8,-2.2 -2,-0.5 2,-0.1 -0.863 16.6-151.4-130.4 95.8 31.7 42.9 7.3 411 194 B P E +R 401 0D 68 0, 0.0 -10,-0.2 0, 0.0 -12,-0.1 -0.369 50.2 49.4 -67.0 143.8 31.3 43.5 11.1 412 195 B G S S- 0 0 29 -12,-2.4 2,-0.3 -14,-0.2 -10,-0.1 -0.221 77.9 -76.2 115.5 158.2 34.3 44.7 13.0 413 196 B Y - 0 0 40 -14,-0.2 -95,-0.1 -2,-0.1 -96,-0.0 -0.694 36.5-179.6 -93.1 144.2 37.1 47.3 13.2 414 197 B Q - 0 0 37 -2,-0.3 -2,-0.0 4,-0.0 0, 0.0 -0.992 29.2-116.2-142.6 134.1 40.2 47.1 11.1 415 198 B P > - 0 0 36 0, 0.0 4,-3.6 0, 0.0 5,-0.3 -0.254 38.6 -96.8 -66.5 162.2 43.1 49.6 11.2 416 199 B P H > S+ 0 0 7 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.890 121.1 42.7 -44.4 -59.4 43.9 51.8 8.1 417 200 B K H > S+ 0 0 154 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.936 118.9 44.5 -58.7 -48.5 46.7 49.7 6.6 418 201 B E H > S+ 0 0 102 1,-0.2 4,-3.1 2,-0.2 -1,-0.2 0.923 113.4 51.1 -62.3 -44.7 44.8 46.4 7.2 419 202 B M H X S+ 0 0 2 -4,-3.6 4,-2.8 1,-0.2 5,-0.2 0.904 109.6 50.5 -59.6 -42.1 41.5 47.8 6.0 420 203 B K H X S+ 0 0 48 -4,-2.6 4,-2.4 -5,-0.3 -1,-0.2 0.917 112.4 46.3 -63.0 -43.4 43.2 49.0 2.8 421 204 B E H X S+ 0 0 101 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.951 113.2 50.1 -63.3 -48.5 44.8 45.6 2.2 422 205 B F H X S+ 0 0 63 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.909 113.2 45.4 -55.1 -48.0 41.4 43.9 2.9 423 206 B L H X S+ 0 0 5 -4,-2.8 4,-2.7 2,-0.2 -1,-0.2 0.863 110.4 53.1 -67.7 -36.9 39.5 46.2 0.5 424 207 B D H X S+ 0 0 40 -4,-2.4 4,-2.1 -5,-0.2 -2,-0.2 0.941 113.5 44.5 -63.3 -43.7 42.1 45.9 -2.2 425 208 B E H X S+ 0 0 68 -4,-2.5 4,-3.3 2,-0.2 5,-0.2 0.920 113.2 49.6 -65.2 -45.7 41.8 42.1 -1.9 426 209 B H H X S+ 0 0 30 -4,-2.7 4,-3.0 1,-0.2 5,-0.2 0.923 111.4 49.6 -59.7 -44.8 38.0 42.2 -1.8 427 210 B Q H X S+ 0 0 102 -4,-2.7 4,-1.0 2,-0.2 6,-0.2 0.896 114.6 44.9 -61.3 -40.7 37.9 44.5 -4.9 428 211 B K H <>S+ 0 0 77 -4,-2.1 5,-2.6 -5,-0.2 -2,-0.2 0.909 115.4 46.6 -70.4 -41.1 40.2 42.1 -6.7 429 212 B M H ><5S+ 0 0 124 -4,-3.3 3,-0.9 1,-0.2 -2,-0.2 0.872 111.4 51.9 -67.8 -37.2 38.3 39.0 -5.6 430 213 B T H 3<5S+ 0 0 82 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.748 115.5 42.3 -69.9 -24.3 35.0 40.7 -6.5 431 214 B S T 3<5S- 0 0 62 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.272 112.9-117.6-104.7 8.1 36.5 41.4 -9.9 432 215 B G T < 5 0 0 65 -3,-0.9 -3,-0.2 1,-0.2 -4,-0.1 0.648 360.0 360.0 65.1 15.2 38.1 38.0 -10.3 433 216 B K < 0 0 200 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.1 -0.307 360.0 360.0-107.8 360.0 41.5 39.7 -10.5