==== 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 TRANSPORT PROTEIN,IMMUNE SYSTEM 17-MAY-07 2Z22 . COMPND 2 MOLECULE: PERIPLASMIC PHOSPHATE-BINDING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR M.TANABE,B.BYRNE,K.A.BROWN,O.MIRZA,T.BERTLAND . 642 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26679.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 458 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 7.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 70 10.9 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 . 4 0.6 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 . 48 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 55 8.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 197 30.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.5 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 1 8 3 0 4 0 2 0 2 2 2 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 4 6 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 0 PARALLEL BRIDGES PER LADDER . 6 6 2 0 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 4 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 X E 0 0 176 0, 0.0 2,-0.1 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 -77.2 -10.1 -21.9 35.7 2 2 X A - 0 0 8 266,-0.1 28,-3.0 270,-0.0 2,-0.4 -0.438 360.0-159.4 -83.5 157.4 -6.5 -21.2 34.9 3 3 X S E +a 30 0A 77 26,-0.2 2,-0.3 -2,-0.1 28,-0.2 -0.859 22.6 177.9-138.0 98.0 -3.6 -21.2 37.4 4 4 X L E -a 31 0A 0 26,-3.2 28,-3.3 -2,-0.4 2,-0.4 -0.720 18.4-153.6-109.5 155.2 -0.6 -19.3 36.1 5 5 X T E +a 32 0A 53 -2,-0.3 46,-2.8 26,-0.2 47,-1.0 -0.982 15.9 170.9-127.5 135.1 2.9 -18.4 37.5 6 6 X G E -ab 33 52A 1 26,-2.6 28,-2.5 -2,-0.4 2,-0.3 -0.955 7.1-173.1-138.1 155.4 5.0 -15.4 36.5 7 7 X A E +ab 34 53A 0 45,-1.6 47,-1.6 -2,-0.3 2,-0.4 -0.998 31.8 62.7-151.8 152.9 8.2 -14.1 38.0 8 8 X G E +ab 35 54A 0 26,-2.5 29,-2.1 -2,-0.3 28,-1.0 -0.996 64.6 53.8 145.1-139.1 10.6 -11.1 37.8 9 9 X A - 0 0 0 45,-2.1 46,-0.1 -2,-0.4 -1,-0.1 0.078 39.8-164.0 -40.2 135.9 10.5 -7.3 38.3 10 10 X T S > S+ 0 0 8 2,-0.1 3,-1.0 1,-0.1 -1,-0.1 0.653 78.3 86.8 -93.6 -21.3 9.3 -6.0 41.6 11 11 X F T 3 S+ 0 0 0 1,-0.3 186,-0.2 2,-0.1 -1,-0.1 0.873 104.1 23.8 -45.4 -48.1 9.0 -2.6 40.0 12 12 X P T >> S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 3,-0.6 0.379 91.7 109.4-103.3 5.1 5.4 -3.4 38.8 13 13 X A H <> S+ 0 0 17 -3,-1.0 4,-2.5 1,-0.2 5,-0.2 0.854 72.7 57.5 -49.5 -43.5 4.6 -6.0 41.4 14 14 X P H 3> S+ 0 0 18 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.915 113.5 38.1 -57.9 -43.3 2.1 -3.9 43.3 15 15 X V H <> S+ 0 0 0 -3,-0.6 4,-2.9 2,-0.2 5,-0.2 0.882 114.7 53.3 -76.4 -36.1 -0.1 -3.3 40.2 16 16 X Y H X S+ 0 0 4 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.874 110.9 49.4 -63.9 -34.9 0.3 -6.8 38.8 17 17 X A H X S+ 0 0 57 -4,-2.5 4,-1.7 -5,-0.3 -1,-0.2 0.897 112.2 46.3 -70.1 -41.0 -0.8 -8.1 42.3 18 18 X K H X S+ 0 0 91 -4,-1.7 4,-2.5 -5,-0.2 5,-0.2 0.927 113.7 48.3 -67.5 -45.2 -3.9 -5.8 42.3 19 19 X W H X S+ 0 0 5 -4,-2.9 4,-3.3 1,-0.2 5,-0.2 0.933 110.2 52.6 -58.7 -47.3 -4.8 -6.7 38.7 20 20 X A H X S+ 0 0 14 -4,-2.3 4,-2.1 -5,-0.2 11,-0.2 0.869 110.1 48.7 -56.8 -39.7 -4.4 -10.4 39.5 21 21 X D H X S+ 0 0 68 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.947 115.3 42.4 -67.0 -48.6 -6.7 -10.0 42.5 22 22 X S H X S+ 0 0 20 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.875 114.2 52.7 -64.8 -39.1 -9.4 -8.2 40.5 23 23 X Y H X>S+ 0 0 12 -4,-3.3 4,-2.6 -5,-0.2 5,-0.6 0.902 107.1 51.1 -65.0 -42.5 -9.0 -10.6 37.6 24 24 X Q H X5S+ 0 0 73 -4,-2.1 4,-1.6 -5,-0.2 -1,-0.2 0.857 109.9 49.8 -64.9 -35.6 -9.5 -13.7 39.7 25 25 X K H <5S+ 0 0 156 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.833 117.3 40.9 -72.4 -31.6 -12.7 -12.4 41.3 26 26 X E H <5S+ 0 0 118 -4,-1.6 -2,-0.2 -5,-0.1 -1,-0.2 0.802 135.8 13.0 -86.2 -31.2 -14.1 -11.5 37.9 27 27 X T H <5S- 0 0 55 -4,-2.6 -3,-0.2 2,-0.2 -2,-0.2 0.586 90.1-121.3-121.4 -18.2 -13.0 -14.6 35.9 28 28 X G << + 0 0 29 -4,-1.6 -4,-0.2 -5,-0.6 2,-0.2 0.180 66.7 136.8 93.2 -18.2 -11.8 -17.2 38.4 29 29 X N - 0 0 12 -6,-0.4 2,-0.5 -28,-0.1 -1,-0.3 -0.428 45.1-145.6 -67.2 133.1 -8.4 -17.3 36.7 30 30 X K E -a 3 0A 99 -28,-3.0 -26,-3.2 -2,-0.2 2,-0.5 -0.887 15.0-174.3-106.5 122.4 -5.5 -17.3 39.2 31 31 X I E -a 4 0A 14 -2,-0.5 2,-0.5 -11,-0.2 -26,-0.2 -0.960 5.9-163.9-117.4 118.8 -2.2 -15.5 38.5 32 32 X N E -a 5 0A 89 -28,-3.3 -26,-2.6 -2,-0.5 2,-0.5 -0.898 7.4-166.1-102.7 125.4 0.7 -16.0 40.9 33 33 X Y E -a 6 0A 42 -2,-0.5 2,-0.6 -28,-0.2 -26,-0.2 -0.947 7.5-159.4-117.6 128.1 3.5 -13.5 40.7 34 34 X Q E -a 7 0A 124 -28,-2.5 -26,-2.5 -2,-0.5 2,-1.3 -0.905 10.7-148.0-106.7 115.4 6.9 -13.8 42.3 35 35 X G E +a 8 0A 40 -2,-0.6 -26,-0.2 -28,-0.2 -25,-0.1 -0.654 43.8 139.9 -83.7 93.5 8.9 -10.6 42.7 36 36 X I - 0 0 56 -2,-1.3 4,-0.4 -28,-1.0 -27,-0.2 0.250 67.9 -90.9-116.8 10.0 12.5 -11.8 42.4 37 37 X G > - 0 0 0 -29,-2.1 4,-1.9 2,-0.1 -1,-0.3 0.117 40.9 -84.0 93.2 149.7 14.0 -9.0 40.3 38 38 X S H > S+ 0 0 0 -30,-0.3 4,-2.3 1,-0.2 5,-0.2 0.873 124.4 55.3 -56.7 -44.1 14.2 -8.6 36.5 39 39 X S H > S+ 0 0 34 99,-1.0 4,-1.6 1,-0.2 -1,-0.2 0.918 111.4 44.2 -58.1 -44.5 17.4 -10.5 36.1 40 40 X G H > S+ 0 0 22 98,-0.5 4,-2.2 -4,-0.4 -1,-0.2 0.841 109.5 57.4 -69.0 -33.4 15.9 -13.6 37.9 41 41 X G H X S+ 0 0 0 -4,-1.9 4,-2.1 13,-0.3 5,-0.2 0.920 105.8 49.3 -62.8 -43.8 12.7 -13.2 35.9 42 42 X V H X S+ 0 0 11 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.917 111.6 48.9 -61.2 -45.3 14.6 -13.5 32.6 43 43 X K H X S+ 0 0 150 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.886 110.7 51.0 -63.1 -40.2 16.5 -16.5 33.7 44 44 X Q H <>S+ 0 0 66 -4,-2.2 5,-2.6 2,-0.2 6,-0.6 0.874 110.2 46.9 -68.5 -38.4 13.3 -18.3 34.9 45 45 X I H ><5S+ 0 0 0 -4,-2.1 3,-1.5 3,-0.2 -1,-0.2 0.928 113.5 49.3 -69.6 -40.4 11.3 -17.7 31.7 46 46 X I H 3<5S+ 0 0 48 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.833 110.9 50.7 -65.1 -30.3 14.3 -18.9 29.7 47 47 X A T 3<5S- 0 0 62 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.384 112.0-126.1 -86.6 3.1 14.5 -22.0 32.0 48 48 X N T < 5S+ 0 0 80 -3,-1.5 -3,-0.2 1,-0.1 -2,-0.1 0.881 71.5 128.8 53.5 44.5 10.8 -22.6 31.4 49 49 X T < + 0 0 82 -5,-2.6 2,-0.3 -6,-0.1 -4,-0.2 0.569 69.1 33.1-101.7 -13.0 10.0 -22.6 35.2 50 50 X V S S- 0 0 21 -6,-0.6 -44,-0.2 -9,-0.1 3,-0.1 -0.860 80.3-116.8-135.0 169.6 7.2 -20.0 34.9 51 51 X D S S+ 0 0 30 -46,-2.8 210,-0.3 -2,-0.3 2,-0.3 0.771 96.1 3.8 -79.5 -28.5 4.5 -19.1 32.4 52 52 X F E -b 6 0A 2 -47,-1.0 -45,-1.6 208,-0.1 2,-0.3 -0.990 65.4-138.5-154.3 155.3 5.9 -15.6 31.9 53 53 X G E -bC 7 259A 0 206,-2.8 206,-3.4 -2,-0.3 2,-0.4 -0.778 11.5-150.1-113.1 160.2 8.8 -13.4 32.9 54 54 X A E +bC 8 258A 0 -47,-1.6 -45,-2.1 -2,-0.3 2,-0.3 -0.994 19.8 164.9-135.5 129.4 8.9 -9.7 33.9 55 55 X S E - C 0 257A 3 202,-2.3 202,-3.0 -2,-0.4 4,-0.1 -0.999 31.2-158.0-144.7 137.2 11.8 -7.3 33.4 56 56 X D S S+ 0 0 3 -2,-0.3 199,-0.2 200,-0.2 -1,-0.1 0.743 85.7 74.6 -82.7 -25.5 12.1 -3.5 33.5 57 57 X A S S- 0 0 8 200,-0.1 83,-0.1 199,-0.1 84,-0.1 -0.772 89.5-125.7 -89.5 126.0 15.2 -3.7 31.4 58 58 X P - 0 0 39 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.362 16.6-127.3 -69.5 149.3 14.4 -4.5 27.7 59 59 X L - 0 0 23 -4,-0.1 12,-0.1 1,-0.1 179,-0.1 -0.780 33.7-102.4 -94.6 142.8 16.1 -7.5 26.0 60 60 X T > - 0 0 92 -2,-0.4 4,-2.5 1,-0.1 5,-0.2 -0.280 26.4-117.0 -61.7 150.2 17.9 -6.7 22.8 61 61 X D H > S+ 0 0 125 1,-0.2 4,-1.9 2,-0.2 -1,-0.1 0.811 116.4 59.0 -57.9 -28.3 16.0 -7.7 19.6 62 62 X E H > S+ 0 0 136 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.958 108.0 40.7 -65.6 -53.3 19.0 -10.1 19.0 63 63 X K H > S+ 0 0 85 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.891 111.7 56.9 -64.3 -39.6 18.6 -12.0 22.3 64 64 X L H X>S+ 0 0 15 -4,-2.5 5,-2.9 1,-0.2 4,-0.7 0.942 110.9 45.0 -55.6 -46.2 14.8 -12.1 22.0 65 65 X A H ><5S+ 0 0 55 -4,-1.9 3,-0.7 -5,-0.2 -2,-0.2 0.933 114.2 47.6 -62.7 -48.8 15.3 -13.7 18.6 66 66 X T H 3<5S+ 0 0 104 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.882 117.3 41.7 -61.4 -41.6 17.9 -16.2 19.8 67 67 X E H 3<5S- 0 0 77 -4,-3.1 -1,-0.2 -5,-0.2 -2,-0.2 0.473 109.5-121.3 -86.6 -2.4 15.9 -17.2 22.9 68 68 X G T <<5 + 0 0 23 -3,-0.7 194,-2.4 -4,-0.7 195,-0.5 0.926 63.6 143.0 62.5 45.9 12.7 -17.3 21.0 69 69 X L E < -D 261 0A 5 -5,-2.9 2,-0.4 192,-0.3 192,-0.2 -0.786 40.5-153.7-117.4 160.4 11.0 -14.7 23.2 70 70 X F E -D 260 0A 22 190,-2.5 190,-2.0 -2,-0.3 2,-0.4 -0.998 12.6-163.5-131.9 134.2 8.6 -11.9 22.7 71 71 X Q E +D 259 0A 11 -2,-0.4 188,-0.2 188,-0.2 166,-0.1 -0.955 9.3 176.4-125.3 142.1 8.4 -8.8 25.0 72 72 X F E -D 258 0A 0 186,-1.5 186,-2.1 -2,-0.4 2,-0.2 -0.996 29.1-115.9-141.2 144.4 5.7 -6.2 25.4 73 73 X P E +D 257 0A 0 0, 0.0 184,-0.2 0, 0.0 3,-0.1 -0.523 25.8 179.4 -79.4 147.3 5.4 -3.2 27.7 74 74 X T E - 0 0 2 182,-2.1 222,-0.7 1,-0.4 2,-0.2 0.795 56.6 -9.3-111.4 -60.0 2.5 -3.0 30.3 75 75 X V E - E 0 295A 2 181,-0.3 181,-1.0 220,-0.2 2,-0.5 -0.816 58.3-117.1-137.1 176.8 2.6 0.1 32.4 76 76 X I E +DE 255 294A 2 218,-2.8 218,-3.0 -2,-0.2 179,-0.3 -0.980 34.7 167.8-123.9 124.6 4.8 3.2 33.1 77 77 X G E -D 254 0A 0 177,-2.7 177,-2.1 -2,-0.5 2,-0.3 -0.623 23.9-124.7-123.3-175.8 6.2 3.9 36.6 78 78 X G E -D 253 0A 0 175,-0.2 118,-3.1 -2,-0.2 2,-0.5 -0.984 9.4-133.7-137.6 147.2 8.7 6.2 38.1 79 79 X V E -F 195 0B 0 173,-3.4 2,-0.3 -2,-0.3 173,-0.3 -0.858 30.4-176.3 -99.0 127.7 11.8 5.7 40.3 80 80 X V E -F 194 0B 0 114,-3.0 114,-2.0 -2,-0.5 2,-0.7 -0.749 29.1-114.9-119.5 168.4 12.1 8.0 43.3 81 81 X L E -F 193 0B 0 126,-0.3 126,-1.5 -2,-0.3 2,-0.4 -0.909 27.4-158.6-107.1 109.0 14.6 8.7 46.0 82 82 X A E -FG 192 206B 0 110,-2.8 110,-2.2 -2,-0.7 2,-0.3 -0.715 16.6-173.0 -85.0 136.2 13.3 7.7 49.4 83 83 X V E -FG 191 205B 7 122,-3.0 122,-0.6 -2,-0.4 2,-0.4 -0.937 27.2-153.9-132.8 156.4 15.1 9.5 52.2 84 84 X N + 0 0 52 106,-2.0 105,-3.3 -2,-0.3 106,-0.4 -0.820 38.2 149.4-128.6 87.0 15.2 9.3 56.0 85 85 X I > - 0 0 8 -2,-0.4 3,-2.3 3,-0.4 -2,-0.1 -0.980 53.2 -99.4-127.0 135.7 16.4 12.8 57.2 86 86 X P T 3 S+ 0 0 77 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.259 106.9 0.2 -53.3 122.9 15.5 14.6 60.4 87 87 X G T 3 S+ 0 0 73 1,-0.2 2,-0.6 38,-0.1 37,-0.1 0.448 100.5 127.0 77.5 -0.1 12.7 17.1 59.8 88 88 X I < - 0 0 18 -3,-2.3 -3,-0.4 35,-0.1 -1,-0.2 -0.822 36.5-174.6 -97.6 119.8 12.5 16.3 56.1 89 89 X K >> - 0 0 142 -2,-0.6 3,-2.1 1,-0.2 4,-0.5 -0.605 43.2 -65.9-104.6 167.2 9.1 15.4 54.7 90 90 X S T 34 S+ 0 0 54 1,-0.3 117,-0.2 -2,-0.2 -1,-0.2 -0.223 121.4 9.1 -52.5 138.2 8.1 14.2 51.3 91 91 X G T 34 S+ 0 0 16 115,-2.6 -1,-0.3 2,-0.2 116,-0.1 0.273 99.5 102.2 75.0 -11.4 8.7 16.9 48.6 92 92 X E T <4 S+ 0 0 87 -3,-2.1 2,-0.4 114,-0.2 -2,-0.1 0.794 74.6 61.0 -75.2 -26.1 10.6 19.2 51.0 93 93 X L < - 0 0 0 -4,-0.5 115,-2.8 113,-0.4 2,-0.4 -0.825 67.2-164.7-104.6 141.6 14.0 18.2 49.6 94 94 X T E +j 208 0C 19 -2,-0.4 2,-0.3 113,-0.2 115,-0.2 -0.975 7.3 179.6-125.3 137.3 15.1 18.6 46.0 95 95 X L E -j 209 0C 0 113,-1.7 115,-1.0 -2,-0.4 2,-0.2 -0.944 13.5-146.7-132.4 153.9 18.0 17.0 44.2 96 96 X D > - 0 0 38 -2,-0.3 4,-2.1 113,-0.2 5,-0.2 -0.684 33.6 -98.2-114.2 171.4 19.3 17.3 40.6 97 97 X G H > S+ 0 0 7 113,-0.3 4,-2.3 -2,-0.2 5,-0.2 0.921 117.6 49.8 -54.9 -51.7 21.0 14.8 38.4 98 98 X K H > S+ 0 0 137 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.930 115.0 41.2 -55.2 -53.7 24.5 15.9 39.0 99 99 X T H > S+ 0 0 6 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.809 111.9 55.5 -68.6 -30.2 24.4 15.9 42.8 100 100 X L H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.916 109.2 49.0 -66.7 -41.1 22.4 12.7 42.9 101 101 X G H X S+ 0 0 0 -4,-2.3 4,-1.1 -5,-0.2 -2,-0.2 0.902 109.2 51.2 -63.5 -41.8 25.2 11.1 40.9 102 102 X D H X>S+ 0 0 24 -4,-2.0 5,-1.7 1,-0.2 6,-1.4 0.831 107.0 55.1 -65.4 -31.3 27.8 12.5 43.2 103 103 X I H <5S+ 0 0 0 -4,-1.7 3,-0.4 1,-0.2 -1,-0.2 0.924 112.1 42.0 -66.7 -43.9 25.9 11.1 46.2 104 104 X Y H <5S+ 0 0 0 -4,-1.9 66,-0.4 1,-0.2 -1,-0.2 0.620 110.4 57.5 -78.4 -11.6 26.0 7.6 44.6 105 105 X L H <5S- 0 0 12 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.622 112.4-124.9 -87.5 -16.9 29.6 8.2 43.6 106 106 X G T <5S+ 0 0 23 -4,-0.8 -3,-0.2 -3,-0.4 -2,-0.1 0.517 83.2 111.7 86.0 6.2 30.3 8.8 47.3 107 107 X T S -L 129 0D 67 19,-0.3 3,-1.5 1,-0.1 19,-0.2 -0.963 69.2-135.2-128.4 143.7 26.8 14.8 54.0 111 111 X W T 3 S+ 0 0 0 17,-2.2 16,-0.1 -2,-0.4 18,-0.1 0.764 107.4 54.9 -63.4 -26.6 23.3 16.1 53.8 112 112 X N T 3 S+ 0 0 55 14,-0.4 -1,-0.3 16,-0.3 15,-0.1 0.006 78.7 144.1 -97.1 28.6 24.4 19.7 54.5 113 113 X D X> - 0 0 38 -3,-1.5 4,-2.6 1,-0.1 3,-0.8 -0.353 64.3-113.5 -64.1 146.7 26.9 19.5 51.6 114 114 X P H 3> S+ 0 0 102 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.848 116.2 54.1 -51.2 -38.8 27.2 22.9 49.8 115 115 X A H 3> S+ 0 0 32 2,-0.2 4,-1.2 1,-0.2 -16,-0.1 0.834 111.7 43.8 -67.0 -34.4 25.6 21.4 46.6 116 116 X I H <> S+ 0 0 0 -3,-0.8 4,-0.8 2,-0.2 -1,-0.2 0.875 112.7 51.9 -77.7 -39.2 22.6 20.2 48.5 117 117 X V H >< S+ 0 0 66 -4,-2.6 3,-1.0 1,-0.2 6,-0.2 0.930 108.3 52.4 -60.8 -44.5 22.3 23.5 50.4 118 118 X K H 3< S+ 0 0 182 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.870 110.0 48.1 -59.9 -37.5 22.4 25.3 47.1 119 119 X L H 3< S+ 0 0 43 -4,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.607 118.1 43.6 -78.5 -11.0 19.6 23.2 45.8 120 120 X N S X< S- 0 0 7 -3,-1.0 3,-1.7 -4,-0.8 -1,-0.2 -0.491 72.8-174.6-136.3 68.7 17.6 23.8 48.9 121 121 X P T 3 S+ 0 0 112 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.390 77.2 14.6 -64.8 134.7 17.6 27.4 50.2 122 122 X G T 3 S+ 0 0 88 1,-0.3 2,-0.4 -2,-0.1 -5,-0.0 0.367 96.0 124.3 84.6 -6.5 15.8 27.8 53.5 123 123 X V < - 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0 0 7 -4,-1.8 4,-2.3 -5,-0.2 3,-0.2 -0.880 56.1-168.6-139.7 105.6 26.7 12.7 35.6 154 154 X A H > S+ 0 0 84 -2,-0.4 4,-2.0 1,-0.2 5,-0.2 0.873 91.8 54.3 -57.6 -41.6 29.7 12.4 33.3 155 155 X E H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 5,-0.4 0.874 109.2 48.8 -62.9 -37.1 31.8 10.9 36.1 156 156 X W H >>S+ 0 0 0 -7,-0.2 5,-2.6 -3,-0.2 4,-2.4 0.927 109.7 51.2 -69.1 -44.1 29.2 8.3 36.8 157 157 X K H <5S+ 0 0 134 -4,-2.3 -2,-0.2 -8,-0.3 -1,-0.2 0.859 114.7 43.6 -60.9 -37.0 29.0 7.3 33.1 158 158 X E H <5S+ 0 0 175 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.927 125.1 29.7 -75.5 -47.1 32.8 6.9 32.9 159 159 X K H <5S+ 0 0 142 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.889 138.2 11.5 -83.1 -42.3 33.4 5.1 36.1 160 160 X V T <5S- 0 0 24 -4,-2.4 7,-0.3 -5,-0.4 -3,-0.2 0.826 78.4-176.1-106.7 -43.3 30.3 3.0 36.7 161 161 X G < - 0 0 17 -5,-2.6 2,-0.3 5,-0.1 -3,-0.1 -0.405 36.7 -64.0 77.3-156.2 28.1 3.1 33.6 162 162 X A + 0 0 49 -5,-0.1 2,-0.3 -2,-0.1 -19,-0.1 -0.917 62.7 118.1-133.0 158.7 24.6 1.5 33.6 163 163 X G S S- 0 0 16 -21,-0.3 -17,-0.3 -2,-0.3 3,-0.1 -0.906 72.0 -85.6 163.9 171.3 23.2 -2.0 33.9 164 164 X S S S+ 0 0 29 -2,-0.3 -25,-2.5 1,-0.2 2,-0.3 0.650 124.2 25.2 -74.3 -15.0 21.0 -4.2 36.0 165 165 X T S S+ 0 0 98 -27,-0.2 2,-0.3 -23,-0.1 -1,-0.2 -0.982 77.0 167.8-145.3 137.1 24.1 -4.8 38.0 166 166 X V - 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h 0 131B 0 -3,-1.7 -106,-2.0 -106,-0.4 2,-0.3 -0.405 33.2-167.6 -85.8 159.9 19.7 7.0 54.3 191 191 X I E +Fh 83 132B 0 -60,-1.9 -58,-2.1 -108,-0.2 2,-0.3 -0.989 13.2 166.7-142.9 136.5 18.8 7.4 50.7 192 192 X G E -Fh 82 133B 0 -110,-2.2 -110,-2.8 -2,-0.3 2,-0.4 -0.988 31.4-122.8-153.0 144.7 17.6 4.6 48.4 193 193 X Y E +F 81 0B 0 -60,-0.7 2,-0.3 -2,-0.3 -112,-0.2 -0.770 39.2 157.3 -93.7 133.7 16.0 4.4 45.0 194 194 X V E -F 80 0B 0 -114,-2.0 -114,-3.0 -2,-0.4 2,-0.1 -0.980 49.8 -89.0-149.0 155.1 12.6 2.6 44.6 195 195 X E E >> -F 79 0B 0 -2,-0.3 3,-1.8 -116,-0.2 4,-0.7 -0.450 53.0-107.5 -63.5 140.8 9.7 2.5 42.3 196 196 X Y H >> S+ 0 0 10 -118,-3.1 4,-2.3 1,-0.3 3,-1.0 0.777 114.4 61.9 -41.4 -47.0 7.2 5.2 43.5 197 197 X A H 3> S+ 0 0 6 1,-0.3 4,-3.3 2,-0.2 -1,-0.3 0.844 99.7 57.0 -53.5 -35.4 4.6 2.8 44.9 198 198 X Y H <> S+ 0 0 5 -3,-1.8 4,-0.5 2,-0.2 -1,-0.3 0.811 107.9 45.9 -68.1 -30.4 7.1 1.4 47.4 199 199 X A H <<>S+ 0 0 0 -3,-1.0 5,-3.4 -4,-0.7 -2,-0.2 0.917 117.8 44.3 -76.1 -44.1 7.8 4.8 48.9 200 200 X K H ><5S+ 0 0 97 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.948 111.8 48.8 -65.9 -51.9 4.1 5.6 49.0 201 201 X Q H 3<5S+ 0 0 106 -4,-3.3 -1,-0.2 1,-0.3 -3,-0.2 0.696 117.6 44.0 -64.6 -17.3 2.8 2.2 50.4 202 202 X N T 3<5S- 0 0 46 -4,-0.5 -1,-0.3 -5,-0.3 -2,-0.2 0.266 110.7-120.1-109.0 9.6 5.5 2.4 53.1 203 203 X N T < 5 + 0 0 155 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.853 54.9 163.2 55.4 38.6 5.0 6.1 54.0 204 204 X L < - 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0 0 14 -5,-2.9 -1,-0.2 -6,-0.1 2,-0.2 -0.757 45.0-113.6 -97.1 144.1 35.9 6.5 91.2 527 205 A A E -V 405 0H 17 -122,-0.6 -122,-2.6 -2,-0.3 2,-0.3 -0.522 36.5-168.9 -74.2 142.1 36.8 10.1 90.3 528 206 A Y E -V 404 0H 36 -124,-0.3 -115,-3.5 -2,-0.2 -113,-0.4 -0.903 13.5-120.7-130.1 160.3 38.0 10.5 86.7 529 207 A T - 0 0 0 -126,-1.4 -126,-0.2 -2,-0.3 2,-0.2 -0.464 16.0-119.8 -98.4 169.5 39.6 13.4 84.8 530 208 A K E -y 416 0I 76 -115,-3.0 -113,-1.5 -2,-0.1 2,-0.3 -0.602 32.7-153.6 -94.9 164.6 38.7 15.5 81.8 531 209 A L E -yZ 417 539I 0 8,-1.8 8,-2.8 -2,-0.2 2,-0.5 -0.913 19.1-104.1-137.0 164.7 41.1 15.3 78.9 532 210 A I E - Z 0 538I 34 -115,-1.0 -113,-0.2 -2,-0.3 8,-0.0 -0.807 37.4-131.3 -93.7 127.9 42.1 17.6 76.0 533 211 A S > - 0 0 6 4,-3.3 3,-2.1 -2,-0.5 -114,-0.1 -0.147 29.4 -99.6 -69.7 170.2 40.6 16.6 72.6 534 212 A A T 3 S+ 0 0 30 32,-0.7 33,-0.2 37,-0.3 -1,-0.1 0.802 127.5 57.1 -60.8 -27.4 42.7 16.4 69.5 535 213 A D T 3 S- 0 0 53 33,-0.3 -1,-0.3 31,-0.3 32,-0.1 0.430 123.4-107.1 -83.9 0.8 41.2 19.8 68.6 536 214 A G S < S+ 0 0 50 -3,-2.1 -2,-0.1 1,-0.3 -4,-0.0 0.625 78.4 122.5 87.1 14.8 42.6 21.2 71.9 537 215 A K - 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0 0 33 -3,-2.2 2,-0.6 1,-0.0 -1,-0.2 -0.565 44.9-137.2 -76.2 136.3 34.4 7.3 60.0 554 232 A D + 0 0 78 -2,-0.3 3,-0.2 1,-0.1 4,-0.2 -0.851 27.8 170.8 -98.3 119.0 34.2 4.9 57.0 555 233 A W + 0 0 7 -2,-0.6 -1,-0.1 1,-0.1 5,-0.1 0.328 52.0 101.5-105.0 4.2 34.0 1.2 58.0 556 234 A S S S+ 0 0 67 1,-0.2 -1,-0.1 3,-0.1 3,-0.1 0.779 87.4 38.8 -61.0 -30.3 33.3 -0.1 54.5 557 235 A K S S- 0 0 196 1,-0.3 2,-0.3 -3,-0.2 -1,-0.2 0.737 132.2 -1.9 -93.0 -25.2 36.9 -1.3 53.9 558 236 A S - 0 0 37 -4,-0.2 -1,-0.3 1,-0.1 3,-0.0 -0.922 46.2-145.7-167.0 138.8 37.6 -2.6 57.4 559 237 A F S S+ 0 0 30 -2,-0.3 2,-2.1 1,-0.2 -1,-0.1 0.616 84.7 91.7 -80.2 -13.4 36.0 -2.9 60.8 560 238 A A + 0 0 35 -5,-0.1 2,-0.3 -179,-0.1 -1,-0.2 -0.351 61.0 164.3 -81.2 60.6 39.3 -2.5 62.4 561 239 A Q - 0 0 56 -2,-2.1 2,-0.5 -3,-0.0 16,-0.4 -0.618 36.0-133.7 -85.4 136.0 39.0 1.3 62.7 562 240 A D + 0 0 80 -2,-0.3 14,-0.1 1,-0.1 -1,-0.0 -0.760 23.1 178.4 -87.5 121.6 41.2 3.4 65.0 563 241 A L > + 0 0 2 -2,-0.5 12,-0.7 12,-0.4 3,-0.5 0.126 37.1 121.7-111.7 21.4 39.1 5.8 67.1 564 242 A T B 3 S-B 574 0K 2 1,-0.2 10,-0.2 10,-0.2 -2,-0.1 -0.646 78.9 -3.0 -89.9 144.5 41.9 7.4 69.1 565 243 A N T 3 S+ 0 0 43 8,-3.3 -1,-0.2 -2,-0.3 2,-0.2 0.862 85.8 173.6 45.2 51.1 42.6 11.2 69.1 566 244 A Q < - 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