==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER IRON BINDING PROTEIN 15-APR-96 1BKA . COMPND 2 MOLECULE: LACTOFERRIN; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR H.M.BAKER,C.A.SMITH,E.N.BAKER . 688 1 16 16 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 462 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 34 4.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 9.6 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 . 3 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 0.1 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 . 32 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 105 15.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 167 24.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.7 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 5 3 1 0 3 3 4 2 0 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 1 0 1 1 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 . 0 3 5 7 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 . 1 1 1 0 1 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 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 0 172 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 142.4 -31.1 9.1 29.4 2 5 A S - 0 0 40 27,-0.1 2,-0.5 1,-0.1 29,-0.2 -0.700 360.0-133.2 -97.1 142.8 -32.8 10.3 26.3 3 6 A V E -a 31 0A 4 27,-1.1 29,-2.5 -2,-0.4 2,-0.8 -0.735 19.6-146.5 -91.5 112.0 -31.7 12.4 23.5 4 7 A Q E -a 32 0A 62 -2,-0.5 48,-3.9 27,-0.2 49,-1.8 -0.728 12.2-162.4 -84.3 99.6 -34.2 15.0 22.6 5 8 A W E -ab 33 53A 2 27,-2.8 29,-2.2 -2,-0.8 2,-0.6 -0.720 17.3-127.8 -88.7 149.4 -34.2 15.9 18.8 6 9 A a E -a 34 0A 1 47,-2.5 2,-0.3 -2,-0.3 49,-0.3 -0.849 18.1-161.1-103.0 117.9 -35.8 19.1 17.7 7 10 A A E -a 35 0A 0 27,-2.6 29,-1.2 -2,-0.6 31,-0.2 -0.665 7.1-158.4 -87.2 139.4 -38.4 18.8 14.8 8 11 A V S S+ 0 0 38 -2,-0.3 2,-0.3 27,-0.2 27,-0.1 0.173 71.6 20.6-106.5 21.2 -39.2 22.0 13.0 9 12 A S S > S- 0 0 20 1,-0.2 4,-3.2 29,-0.1 3,-0.3 -0.977 82.7 -95.8-176.7 168.4 -42.5 20.8 11.8 10 13 A Q H >> S+ 0 0 139 -2,-0.3 4,-2.5 1,-0.3 3,-0.7 0.968 119.2 43.7 -57.5 -71.3 -45.4 18.5 12.1 11 14 A P H 3> S+ 0 0 33 0, 0.0 4,-1.3 0, 0.0 -1,-0.3 0.500 114.9 52.5 -55.3 -12.7 -44.3 15.9 9.6 12 15 A E H 3> S+ 0 0 29 -3,-0.3 4,-2.6 2,-0.2 -2,-0.2 0.865 108.5 48.1 -92.4 -38.2 -40.8 16.0 11.0 13 16 A A H X S+ 0 0 75 -4,-2.5 4,-3.1 2,-0.2 3,-1.2 0.970 110.0 42.4 -49.6 -65.7 -44.1 12.6 13.1 15 18 A K H 3X S+ 0 0 3 -4,-1.3 4,-7.5 1,-0.3 5,-0.3 0.930 111.5 55.7 -49.7 -49.3 -41.1 10.9 11.6 16 19 A b H 3X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.3 -1,-0.3 0.812 109.8 48.7 -54.9 -30.5 -39.2 11.6 14.8 17 20 A F H X S+ 0 0 68 -4,-2.6 3,-2.1 -5,-0.3 4,-1.0 0.916 106.8 49.9 -42.5 -71.9 -38.9 7.2 18.3 21 24 A R H 3X S+ 0 0 116 -4,-2.2 4,-1.4 1,-0.3 -1,-0.2 0.764 108.1 50.5 -38.2 -58.6 -41.0 3.9 18.2 22 25 A N H 3X S+ 0 0 9 -4,-1.7 4,-1.0 2,-0.2 -1,-0.3 0.286 103.2 59.0 -69.7 1.4 -38.6 1.7 16.3 23 26 A M H <4>S+ 0 0 0 -3,-2.1 5,-1.9 -4,-0.5 -1,-0.2 0.877 114.0 34.9 -90.6 -62.6 -35.5 2.4 18.5 24 27 A R H <5S+ 0 0 144 -4,-1.0 3,-0.5 3,-0.3 -2,-0.2 0.760 119.5 57.1 -56.7 -30.7 -36.9 1.2 21.8 25 28 A K H <5S+ 0 0 119 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.999 111.0 38.4 -56.1 -76.9 -38.7 -1.4 19.5 26 29 A V T <5S- 0 0 48 -4,-1.0 -1,-0.2 1,-0.1 -2,-0.2 0.245 122.3-110.0 -57.1 4.7 -35.4 -2.7 18.1 27 30 A R T 5S+ 0 0 220 -3,-0.5 -3,-0.3 1,-0.2 -1,-0.1 0.289 74.0 134.2 79.0 -7.8 -33.9 -2.2 21.7 28 31 A G < - 0 0 18 -5,-1.9 -1,-0.2 -6,-0.2 239,-0.1 0.081 64.7 -57.4 -67.4 178.0 -31.6 0.7 20.8 29 32 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 -1,-0.2 -0.074 63.9-109.7 -55.9 151.4 -30.9 4.0 22.4 30 33 A P - 0 0 66 0, 0.0 -27,-1.1 0, 0.0 2,-0.4 -0.634 25.3-161.5 -89.9 148.8 -34.0 6.2 22.9 31 34 A V E -a 3 0A 4 -2,-0.2 2,-0.4 -11,-0.2 -27,-0.2 -0.996 2.9-160.1-129.6 126.0 -34.9 9.4 21.0 32 35 A S E -a 4 0A 31 -29,-2.5 -27,-2.8 -2,-0.4 2,-0.4 -0.869 18.5-137.3-102.6 133.4 -37.4 12.0 22.4 33 36 A b E -a 5 0A 18 -2,-0.4 2,-0.3 -29,-0.2 -27,-0.2 -0.760 14.8-164.5 -94.5 140.4 -38.9 14.4 19.8 34 37 A I E -a 6 0A 27 -29,-2.2 -27,-2.6 -2,-0.4 2,-0.4 -0.790 10.7-140.6-118.3 157.8 -39.5 18.2 20.2 35 38 A K E +a 7 0A 87 -2,-0.3 2,-0.3 -29,-0.2 -27,-0.2 -0.979 30.7 148.0-128.0 136.8 -41.7 20.4 18.0 36 39 A R - 0 0 75 -29,-1.2 -23,-0.1 -2,-0.4 -2,-0.0 -0.876 49.0-120.2-158.7 161.3 -40.9 23.9 17.0 37 40 A D S S+ 0 0 113 -2,-0.3 -29,-0.1 1,-0.2 3,-0.1 0.355 83.2 7.7 -91.1 -6.3 -41.7 26.0 14.0 38 41 A S S > S- 0 0 35 -31,-0.2 4,-4.4 1,-0.1 5,-0.3 -0.972 70.7 -95.6-176.9 162.5 -38.1 26.7 12.9 39 42 A P H > S+ 0 0 16 0, 0.0 4,-5.0 0, 0.0 5,-0.2 0.879 118.0 48.8 -44.7 -56.1 -34.4 26.4 13.0 40 43 A I H > S+ 0 0 53 2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.881 114.9 44.4 -56.5 -43.5 -33.8 29.4 15.2 41 44 A Q H >> S+ 0 0 62 2,-0.2 4,-2.2 -3,-0.2 3,-0.6 0.950 115.7 48.8 -67.5 -39.7 -36.4 28.2 17.7 42 45 A a H 3X S+ 0 0 0 -4,-4.4 4,-1.8 1,-0.3 -2,-0.3 0.949 110.6 52.1 -62.1 -44.4 -34.8 24.7 17.3 43 46 A I H 3X S+ 0 0 1 -4,-5.0 4,-0.7 -5,-0.3 -1,-0.3 0.792 113.0 43.5 -62.5 -23.9 -31.5 26.5 17.9 44 47 A Q H <>S+ 0 0 0 -4,-2.2 5,-2.8 -3,-0.2 3,-1.6 0.990 106.7 48.0 -58.0 -61.9 -34.5 24.9 22.3 46 49 A I H ><5S+ 0 0 0 -4,-1.8 3,-1.0 3,-0.3 209,-0.2 0.758 109.2 50.1 -43.4 -41.0 -31.0 23.3 22.4 47 50 A A H 3<5S+ 0 0 38 -4,-0.7 -1,-0.3 1,-0.3 -2,-0.2 0.561 115.6 41.9 -87.4 -11.0 -29.2 26.2 24.3 48 51 A E T <<5S- 0 0 90 -3,-1.6 -1,-0.3 -4,-0.7 -2,-0.2 -0.146 122.4-109.8-126.4 34.9 -31.8 26.4 27.1 49 52 A N T < 5S+ 0 0 96 -3,-1.0 -3,-0.3 2,-0.1 -2,-0.1 0.789 80.8 129.8 37.5 61.5 -31.8 22.7 27.1 50 53 A R S > - 0 0 7 -2,-0.4 4,-2.6 193,-0.2 3,-1.1 -0.140 45.3-104.9 -65.8 160.9 -27.9 23.7 6.7 58 61 A G H 3> S+ 0 0 0 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.917 120.9 58.5 -55.4 -42.6 -24.5 25.5 6.4 59 62 A G H 3> S+ 0 0 0 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.765 113.0 40.5 -58.6 -31.2 -26.3 28.9 6.7 60 63 A F H <> S+ 0 0 7 -3,-1.1 4,-3.1 2,-0.2 -1,-0.2 0.623 101.3 63.9 -95.3 -26.4 -27.7 27.8 10.0 61 64 A I H X S+ 0 0 1 -4,-2.6 4,-0.7 2,-0.2 -2,-0.2 0.947 109.3 48.7 -58.5 -38.1 -24.7 26.0 11.5 62 65 A Y H >X S+ 0 0 21 -4,-1.7 3,-1.4 2,-0.2 4,-1.0 0.977 110.7 46.6 -55.8 -61.5 -23.3 29.6 11.2 63 66 A E H >< S+ 0 0 31 -4,-1.1 3,-2.0 1,-0.3 7,-0.3 0.959 112.9 52.2 -45.3 -57.8 -26.3 31.2 12.9 64 67 A A H 3< S+ 0 0 0 -4,-3.1 7,-2.3 1,-0.3 -1,-0.3 0.642 100.5 61.8 -54.4 -22.0 -26.1 28.5 15.5 65 68 A G H << S+ 0 0 19 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.727 86.9 99.5 -84.9 -17.0 -22.4 29.2 16.2 66 69 A L S XX S- 0 0 66 -3,-2.0 4,-1.9 -4,-1.0 3,-1.0 -0.311 79.1 -76.9 -75.5 150.5 -23.2 32.7 17.3 67 70 A A T 34 S+ 0 0 69 1,-0.3 -1,-0.1 2,-0.2 -2,-0.1 -0.410 111.1 37.2 -59.1 151.9 -23.5 33.9 20.9 68 71 A P T 34 S+ 0 0 88 0, 0.0 -1,-0.3 0, 0.0 -4,-0.1 -0.977 131.3 30.5 -87.1 -11.7 -25.6 33.6 22.8 69 72 A Y T <4 S+ 0 0 64 -3,-1.0 -2,-0.2 -6,-0.2 -4,-0.1 0.976 71.5 179.3 -60.9 -64.9 -26.4 30.1 21.5 70 73 A K < + 0 0 102 -4,-1.9 186,-0.3 -7,-0.3 -5,-0.2 0.683 11.8 175.8 57.2 44.3 -23.0 28.9 20.4 71 74 A L - 0 0 5 -7,-2.3 242,-0.3 -5,-0.2 184,-0.2 -0.133 16.0-147.9 -67.3 163.1 -23.8 25.4 19.2 72 75 A R E -D 254 0B 20 182,-2.8 182,-2.4 240,-0.1 2,-0.3 -0.983 18.8-112.5-137.8 137.8 -21.3 23.2 17.6 73 76 A P E +D 253 0B 0 0, 0.0 180,-0.3 0, 0.0 3,-0.1 -0.598 31.2 175.9 -69.2 130.4 -21.7 20.5 14.9 74 77 A V E + 0 0 3 178,-2.8 233,-2.3 1,-0.3 2,-0.3 0.633 66.1 25.6-112.9 -21.3 -21.0 16.9 16.2 75 78 A A E -DE 252 306B 0 177,-0.9 177,-2.5 231,-0.3 2,-0.4 -0.988 68.1-146.0-143.6 139.0 -21.9 14.7 13.1 76 79 A A E -DE 251 305B 0 229,-3.2 229,-0.7 -2,-0.3 175,-0.2 -0.881 23.4-115.4-107.1 131.5 -21.9 15.4 9.4 77 80 A E E - E 0 304B 1 173,-3.4 2,-0.5 -2,-0.4 227,-0.3 -0.340 31.2-145.0 -58.8 145.1 -24.4 14.0 6.8 78 81 A V E - E 0 303B 18 225,-3.5 224,-2.9 9,-0.1 225,-1.1 -0.970 21.5-176.4-113.8 142.7 -22.4 11.9 4.4 79 82 A Y E +F 86 0C 6 7,-2.6 7,-3.1 -2,-0.5 2,-0.4 -0.598 41.4 47.8-124.8 177.0 -23.5 11.9 0.9 80 83 A G E S-F 85 0C 31 220,-0.3 2,-0.3 5,-0.3 -2,-0.1 -0.678 97.5 -39.6 85.9-135.0 -22.6 10.2 -2.4 81 84 A T - 0 0 65 3,-1.6 -2,-0.1 -2,-0.4 221,-0.1 -0.909 47.4-107.1-131.9 162.1 -22.2 6.4 -2.2 82 85 A E S S+ 0 0 112 -2,-0.3 -1,-0.1 1,-0.2 220,-0.0 0.784 124.1 48.3 -53.4 -32.8 -20.7 3.9 0.1 83 86 A R S S+ 0 0 89 1,-0.3 -1,-0.2 -3,-0.0 -3,-0.0 0.915 132.4 13.8 -69.5 -51.6 -17.9 3.6 -2.4 84 87 A Q S S+ 0 0 146 2,-0.0 -3,-1.6 0, 0.0 -1,-0.3 -0.721 84.4 168.2-133.3 78.6 -17.3 7.2 -2.7 85 88 A P E -F 80 0C 64 0, 0.0 2,-0.3 0, 0.0 -5,-0.3 -0.613 12.1-166.7 -92.5 150.8 -19.1 9.0 0.1 86 89 A R E -F 79 0C 45 -7,-3.1 -7,-2.6 -2,-0.3 -2,-0.0 -0.937 33.2-143.4-142.2 159.0 -18.5 12.6 0.9 87 90 A T S S+ 0 0 29 -2,-0.3 162,-1.6 -9,-0.2 2,-0.3 -0.159 84.0 57.9-110.2 39.2 -19.0 15.3 3.5 88 91 A H E -G 248 0D 23 160,-0.3 2,-0.3 -9,-0.0 -9,-0.2 -0.923 59.5-161.0-159.8 161.8 -19.6 18.1 1.0 89 92 A Y E -G 247 0D 0 158,-2.4 158,-4.0 -2,-0.3 2,-0.4 -0.794 23.9-105.2-141.1 174.4 -21.9 19.0 -1.8 90 93 A Y E -G 246 0D 16 -2,-0.3 118,-1.0 156,-0.3 2,-0.8 -0.923 13.9-143.3-113.5 127.0 -22.0 21.3 -4.8 91 94 A A E +GH 245 207D 1 154,-3.3 153,-3.6 -2,-0.4 154,-1.3 -0.811 35.6 179.7 -89.4 108.5 -24.0 24.5 -5.0 92 95 A V E - H 0 206D 3 114,-2.8 114,-1.4 -2,-0.8 2,-0.7 -0.727 30.3-130.5-111.6 160.0 -25.0 24.5 -8.7 93 96 A A E - H 0 205D 0 134,-0.4 134,-2.4 -2,-0.3 2,-0.5 -0.930 29.7-160.9-112.6 108.9 -27.0 26.9 -10.8 94 97 A V E +IH 226 204D 0 110,-3.3 110,-1.9 -2,-0.7 2,-0.3 -0.861 16.4 164.7-108.0 124.3 -29.7 25.0 -12.8 95 98 A V E -I 225 0D 0 130,-1.1 130,-2.4 -2,-0.5 2,-0.2 -0.768 37.7-106.6-122.0 163.1 -31.5 26.1 -15.9 96 99 A K E -I 224 0D 86 106,-0.4 3,-0.4 -2,-0.3 128,-0.3 -0.537 42.9-109.4 -84.0 157.0 -33.6 24.5 -18.6 97 100 A K S S+ 0 0 97 126,-3.7 3,-0.1 -2,-0.2 -1,-0.1 -0.535 88.9 65.3 -91.0 158.5 -32.1 24.1 -22.1 98 101 A G S S+ 0 0 81 1,-0.8 2,-0.2 -2,-0.2 -1,-0.2 -0.138 91.3 74.5 127.1 -31.8 -33.1 26.0 -25.2 99 102 A G - 0 0 34 -3,-0.4 -1,-0.8 2,-0.0 2,-0.3 -0.571 66.1-151.4-102.2 170.5 -32.0 29.4 -23.9 100 103 A S + 0 0 96 -2,-0.2 2,-0.3 -3,-0.1 -3,-0.0 -0.800 36.8 134.1-151.1 101.3 -28.5 30.6 -23.6 101 104 A F - 0 0 33 -2,-0.3 2,-0.2 5,-0.0 5,-0.1 -0.838 39.9-145.2-137.9 157.0 -27.7 33.2 -20.9 102 105 A Q > - 0 0 35 -2,-0.3 3,-1.8 125,-0.1 125,-0.1 -0.623 41.8 -76.6-119.0-176.3 -24.6 32.6 -18.8 103 106 A L T 3 S+ 0 0 9 125,-0.7 3,-0.3 1,-0.3 124,-0.0 0.505 130.4 53.8 -57.0 -10.5 -24.0 33.4 -15.1 104 107 A N T > S+ 0 0 66 1,-0.2 3,-0.5 2,-0.1 -1,-0.3 0.617 96.0 65.2 -96.5 -21.4 -23.6 37.0 -16.0 105 108 A E T < + 0 0 97 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.1 -0.101 69.8 102.8 -92.6 30.8 -26.8 37.5 -17.9 106 109 A L T > + 0 0 0 -3,-0.3 3,-1.7 2,-0.1 -1,-0.2 0.674 41.6 117.8 -88.4 -20.5 -29.1 36.9 -14.9 107 110 A Q T < S+ 0 0 137 -3,-0.5 2,-0.4 1,-0.3 43,-0.3 -0.270 89.3 8.4 -44.9 133.2 -30.0 40.5 -14.2 108 111 A G B 3 S+m 150 0E 30 41,-5.2 43,-1.3 1,-0.3 -1,-0.3 -0.116 101.9 116.5 83.8 -39.8 -33.8 40.8 -14.7 109 112 A L S < S- 0 0 46 -3,-1.7 42,-1.3 -2,-0.4 43,-0.4 -0.018 72.8-105.3 -58.8 173.2 -34.4 37.0 -15.1 110 113 A K - 0 0 64 40,-0.2 92,-2.0 41,-0.2 93,-0.5 -0.865 37.0-161.8-102.8 138.8 -36.5 35.2 -12.6 111 114 A S E -j 153 0D 0 41,-1.0 43,-1.2 -2,-0.4 2,-0.4 -0.937 12.4-151.7-126.1 149.3 -34.8 33.0 -10.0 112 115 A c E -jk 154 204D 0 91,-3.2 93,-1.9 -2,-0.3 2,-0.3 -0.948 22.3-176.0-116.0 134.0 -35.9 30.2 -7.7 113 116 A H E - 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0 0 110 -224,-4.0 -220,-0.3 -2,-0.3 -1,-0.1 -0.104 32.7-126.1 -52.6 150.1 12.5 34.5 -0.5 650 653 A L > - 0 0 13 -243,-0.3 3,-0.7 -244,-0.1 -221,-0.1 0.764 17.4-141.5 -76.4 -34.5 11.5 30.8 -0.6 651 654 A H T 3 S- 0 0 107 1,-0.2 3,-0.1 -223,-0.1 -2,-0.0 0.846 72.3 -56.3 71.7 33.0 13.4 29.5 -3.7 652 655 A G T 3 S+ 0 0 47 1,-0.1 2,-2.0 2,-0.0 -1,-0.2 0.145 107.3 118.3 84.9 -8.5 10.4 27.4 -4.7 653 656 A K < + 0 0 106 -3,-0.7 -1,-0.1 1,-0.2 0, 0.0 -0.709 33.7 140.4 -82.1 81.7 10.1 25.3 -1.5 654 657 A T + 0 0 70 -2,-2.0 2,-0.3 -3,-0.1 -1,-0.2 -0.119 42.5 73.3-125.3 39.5 6.6 26.7 -1.0 655 658 A T S >> S- 0 0 33 -250,-0.1 4,-2.7 0, 0.0 3,-0.5 -0.920 94.0-109.9-140.3 136.7 4.6 23.7 0.3 656 659 A Y H 3> S+ 0 0 40 -252,-0.3 4,-1.9 -2,-0.3 5,-0.2 0.709 120.1 50.0 -45.5 -25.7 5.3 22.5 3.8 657 660 A E H 3> S+ 0 0 99 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.847 109.7 44.3 -82.7 -43.4 6.9 19.5 2.1 658 661 A K H <4 S+ 0 0 124 -3,-0.5 -2,-0.2 2,-0.2 -5,-0.1 0.969 120.6 45.7 -64.8 -48.3 9.2 21.1 -0.3 659 662 A Y H < S+ 0 0 21 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.874 121.5 32.5 -57.9 -52.4 10.2 23.5 2.5 660 663 A L H < S- 0 0 14 -4,-1.9 4,-0.4 -5,-0.3 -3,-0.2 0.818 108.5-124.5 -77.6 -43.4 10.7 21.0 5.4 661 664 A G X - 0 0 14 -4,-1.9 4,-4.0 -5,-0.2 5,-0.3 0.144 17.7 -86.4 105.2 143.3 12.0 18.0 3.4 662 665 A P H > S+ 0 0 117 0, 0.0 4,-2.5 0, 0.0 -1,-0.1 0.841 126.2 46.0 -43.7 -43.4 11.3 14.3 2.7 663 666 A Q H > S+ 0 0 164 2,-0.2 4,-2.5 3,-0.2 -2,-0.1 0.955 115.5 41.7 -67.0 -62.7 13.4 13.4 5.8 664 667 A Y H > S+ 0 0 34 -4,-0.4 4,-2.5 1,-0.2 5,-0.3 0.908 116.9 50.6 -59.7 -43.7 12.0 15.9 8.3 665 668 A V H X S+ 0 0 18 -4,-4.0 4,-1.9 1,-0.2 -2,-0.2 0.961 109.2 50.6 -60.8 -47.6 8.5 15.2 7.0 666 669 A A H X S+ 0 0 52 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.874 110.6 51.8 -50.3 -49.7 9.0 11.5 7.3 667 670 A G H X S+ 0 0 37 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.843 105.9 48.8 -56.8 -51.8 10.2 11.9 10.9 668 671 A I H X S+ 0 0 4 -4,-2.5 4,-3.6 1,-0.2 5,-0.2 0.923 108.7 58.7 -58.3 -44.3 7.4 14.0 12.3 669 672 A T H X S+ 0 0 52 -4,-1.9 4,-1.0 -5,-0.3 -2,-0.2 0.942 104.6 47.7 -47.9 -63.0 5.0 11.5 10.8 670 673 A N H >< S+ 0 0 78 -4,-2.2 3,-0.7 1,-0.2 4,-0.3 0.848 115.5 45.1 -44.9 -46.6 6.5 8.6 12.7 671 674 A L H >< S+ 0 0 14 -4,-1.7 3,-1.1 1,-0.3 4,-0.3 0.851 104.8 59.2 -69.4 -38.1 6.4 10.5 16.0 672 675 A K H >< S+ 0 0 24 -4,-3.6 3,-1.4 1,-0.2 -1,-0.3 0.721 92.3 75.8 -63.8 -16.1 2.9 11.8 15.4 673 676 A K T << S+ 0 0 151 -4,-1.0 -1,-0.2 -3,-0.7 3,-0.2 0.721 83.3 60.7 -61.6 -32.2 2.0 8.1 15.3 674 677 A l T < S- 0 0 33 -3,-1.1 -1,-0.3 -4,-0.3 2,-0.2 0.552 134.8 -29.1 -68.9 -17.1 2.2 7.6 19.0 675 678 A S < - 0 0 76 -3,-1.4 -1,-0.3 -4,-0.3 2,-0.3 -0.658 63.3-142.8 163.4 146.4 -0.6 10.3 19.2 676 679 A T - 0 0 74 -2,-0.2 -3,-0.0 -3,-0.2 -4,-0.0 -0.872 31.7 -92.7-124.8 159.2 -1.7 13.3 17.0 677 680 A S > - 0 0 14 -2,-0.3 4,-3.7 1,-0.1 3,-0.3 -0.351 23.4-125.4 -73.9 153.2 -3.1 16.7 18.0 678 681 A P H > S+ 0 0 80 0, 0.0 4,-2.0 0, 0.0 -368,-0.5 0.797 119.4 55.5 -56.2 -30.0 -6.8 17.3 18.3 679 682 A L H > S+ 0 0 3 2,-0.2 4,-1.8 1,-0.2 5,-0.1 0.790 107.9 42.6 -72.0 -42.4 -5.9 20.0 15.9 680 683 A L H > S+ 0 0 3 -3,-0.3 4,-1.6 2,-0.2 -1,-0.2 0.774 114.1 54.9 -75.2 -31.8 -4.2 17.6 13.3 681 684 A E H X S+ 0 0 98 -4,-3.7 4,-1.9 2,-0.2 -2,-0.2 0.954 108.4 48.0 -65.9 -45.1 -7.2 15.3 13.9 682 685 A A H X S+ 0 0 2 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.956 111.7 48.2 -57.0 -52.4 -9.6 18.2 13.0 683 686 A i H X S+ 0 0 5 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.822 106.2 57.8 -63.6 -28.1 -7.7 19.1 9.8 684 687 A E H >X S+ 0 0 95 -4,-1.6 4,-1.5 1,-0.2 3,-0.5 0.944 108.8 48.0 -63.8 -47.7 -7.6 15.5 8.8 685 688 A F H 3< S+ 0 0 15 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.816 114.2 43.0 -61.4 -44.2 -11.4 15.7 9.0 686 689 A L H 3< S+ 0 0 59 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.577 110.1 60.1 -80.9 -11.7 -11.7 18.9 7.0 687 690 A R H << 0 0 143 -4,-1.3 -2,-0.2 -3,-0.5 -3,-0.1 0.972 360.0 360.0 -75.5 -66.8 -9.2 17.8 4.4 688 691 A K < 0 0 169 -4,-1.5 -2,-0.2 -5,-0.1 -3,-0.1 0.871 360.0 360.0 -45.6 360.0 -10.8 14.7 3.0