==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 25-APR-12 4ARM . COMPND 2 MOLECULE: PESTICIN; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PESTIS; . AUTHOR K.ZETH,S.I.PATZER,R.ALBRECHT,V.BRAUN . 693 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33181.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 449 64.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 14 2.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 96 13.9 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 41 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 72 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 210 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.2 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 4 2 4 1 2 3 2 1 1 0 2 0 2 0 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 . 4 4 2 4 4 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 2 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 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 14 A P > 0 0 63 0, 0.0 3,-1.0 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 152.9 -5.0 8.4 -3.2 2 15 A A T 3 + 0 0 49 120,-0.4 120,-0.1 1,-0.2 4,-0.1 -0.445 360.0 4.8 -72.1 143.9 -5.9 12.1 -3.1 3 16 A F T > S+ 0 0 98 -2,-0.1 3,-2.2 1,-0.1 -1,-0.2 0.747 81.2 159.0 56.8 28.9 -9.2 13.2 -4.6 4 17 A L T < S+ 0 0 26 -3,-1.0 -2,-0.1 1,-0.3 -1,-0.1 0.789 73.7 36.0 -56.2 -34.6 -10.0 9.5 -5.3 5 18 A F T 3 S+ 0 0 85 91,-0.0 -1,-0.3 41,-0.0 2,-0.1 0.182 96.5 114.1-104.5 15.6 -13.7 10.0 -5.6 6 19 A S < + 0 0 30 -3,-2.2 110,-0.0 -4,-0.1 109,-0.0 -0.409 65.9 7.6 -82.8 161.6 -13.5 13.4 -7.3 7 20 A G S S- 0 0 24 -2,-0.1 2,-0.3 108,-0.1 109,-0.1 -0.212 93.7 -62.0 68.9-158.0 -14.6 14.1 -10.9 8 21 A S - 0 0 28 102,-0.2 2,-0.4 105,-0.1 -2,-0.1 -0.878 32.9-133.7-130.5 158.7 -16.4 11.7 -13.1 9 22 A T - 0 0 35 -2,-0.3 2,-0.6 36,-0.1 90,-0.2 -0.942 12.3-145.1-115.4 132.7 -15.9 8.2 -14.7 10 23 A L E +a 99 0A 44 88,-3.3 90,-3.6 -2,-0.4 2,-0.4 -0.863 28.3 177.9 -97.5 121.9 -16.6 7.4 -18.4 11 24 A S E -a 100 0A 34 -2,-0.6 90,-0.2 88,-0.2 91,-0.1 -0.977 39.8-172.3-135.1 133.0 -17.9 3.8 -18.8 12 25 A S S S+ 0 0 52 88,-2.1 2,-0.5 -2,-0.4 89,-0.1 0.542 81.5 83.6 -86.8 -12.2 -19.1 1.6 -21.6 13 26 A Y - 0 0 45 87,-0.4 87,-0.1 -3,-0.1 19,-0.0 -0.813 61.9-168.2 -95.2 129.3 -20.0 -0.8 -18.8 14 27 A R - 0 0 93 -2,-0.5 401,-0.0 1,-0.1 -2,-0.0 -0.923 8.8-157.3-121.2 104.2 -23.4 -0.3 -17.0 15 28 A P - 0 0 40 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.622 22.8-130.3 -60.7 -28.9 -23.4 -2.5 -13.8 16 29 A N - 0 0 90 1,-0.2 2,-0.9 397,-0.0 -2,-0.0 0.787 31.3-178.1 76.3 34.3 -27.2 -2.9 -13.2 17 30 A F - 0 0 71 1,-0.1 -1,-0.2 11,-0.0 2,-0.1 -0.549 28.8-127.6 -64.5 103.6 -27.2 -1.9 -9.6 18 31 A E > - 0 0 134 -2,-0.9 3,-0.8 394,-0.1 -1,-0.1 -0.343 20.0-133.8 -51.8 122.8 -30.9 -2.3 -8.7 19 32 A A T 3 S+ 0 0 28 1,-0.2 3,-0.1 -2,-0.1 393,-0.1 -0.304 87.9 44.6 -70.1 168.7 -32.2 0.8 -7.1 20 33 A N T 3 S+ 0 0 55 1,-0.3 -1,-0.2 391,-0.1 -2,-0.1 0.246 84.4 131.0 74.8 -10.4 -34.3 0.4 -3.9 21 34 A S X - 0 0 40 -3,-0.8 3,-0.5 1,-0.1 -1,-0.3 -0.330 62.3-135.6 -71.5 154.9 -31.8 -2.2 -2.6 22 35 A I T 3 S+ 0 0 159 1,-0.2 -1,-0.1 -3,-0.1 -3,-0.0 0.436 93.3 81.6 -89.8 -0.5 -30.5 -1.8 1.0 23 36 A T T > + 0 0 63 2,-0.1 3,-0.9 3,-0.0 -1,-0.2 0.098 60.6 120.9 -94.5 20.9 -27.0 -2.6 -0.2 24 37 A I T < S+ 0 0 96 -3,-0.5 -5,-0.0 1,-0.2 0, 0.0 -0.584 71.8 32.9 -75.4 151.5 -26.4 1.0 -1.4 25 38 A A T 3 S+ 0 0 97 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.1 0.313 102.2 103.0 73.5 -4.4 -23.4 2.6 0.5 26 39 A L S < S- 0 0 102 -3,-0.9 -1,-0.3 18,-0.1 2,-0.1 -0.833 84.5-102.3-100.7 145.8 -21.9 -0.9 0.5 27 40 A P - 0 0 57 0, 0.0 2,-0.4 0, 0.0 16,-0.2 -0.406 35.3-149.5 -63.2 140.7 -19.1 -1.7 -2.0 28 41 A H E -B 42 0A 34 14,-1.8 14,-3.2 -2,-0.1 2,-0.5 -0.930 3.0-147.1-116.3 141.0 -20.2 -3.8 -5.0 29 42 A Y E +B 41 0A 113 -2,-0.4 2,-0.4 12,-0.2 12,-0.2 -0.923 21.6 166.0-113.8 124.3 -18.0 -6.4 -6.8 30 43 A V E -B 40 0A 16 10,-1.8 10,-3.3 -2,-0.5 2,-0.5 -0.991 29.9-138.6-130.4 140.1 -18.2 -7.2 -10.5 31 44 A D E -B 39 0A 104 -2,-0.4 8,-0.2 8,-0.2 5,-0.1 -0.856 42.4-104.0 -86.5 134.2 -15.9 -9.0 -12.8 32 45 A L > - 0 0 2 6,-2.5 3,-1.8 -2,-0.5 6,-0.1 -0.471 34.1-123.7 -62.6 125.5 -15.7 -7.2 -16.1 33 46 A P T 3 S+ 0 0 98 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.788 102.7 31.7 -42.2 -54.2 -17.8 -9.2 -18.5 34 47 A G T 3 S+ 0 0 73 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 0.496 112.9 78.0 -86.6 -1.3 -15.3 -9.9 -21.3 35 48 A R < - 0 0 38 -3,-1.8 3,-0.3 3,-0.2 2,-0.2 -0.644 54.2-150.4-121.6 162.2 -12.2 -10.1 -19.1 36 49 A S S S+ 0 0 103 1,-0.3 -5,-0.0 -2,-0.2 0, 0.0 -0.724 86.6 24.9-172.4 131.5 -10.0 -11.9 -16.6 37 50 A N S S+ 0 0 50 -2,-0.2 -1,-0.3 95,-0.0 23,-0.1 0.247 94.3 109.6 -93.7 124.5 -8.3 -11.0 -14.5 38 51 A F + 0 0 5 -3,-0.3 -6,-2.5 -6,-0.1 2,-0.4 -0.454 32.7 166.7-156.1 68.9 -10.3 -7.8 -14.1 39 52 A K E -B 31 0A 57 -8,-0.2 2,-0.4 11,-0.2 11,-0.4 -0.722 17.4-158.8 -89.4 139.6 -12.3 -7.5 -10.9 40 53 A L E -B 30 0A 1 -10,-3.3 -10,-1.8 -2,-0.4 2,-0.5 -0.914 10.1-150.5-118.2 145.8 -13.8 -4.1 -10.0 41 54 A M E -BC 29 48A 12 7,-2.1 7,-2.1 -2,-0.4 2,-0.8 -0.958 12.1-150.8-114.3 116.1 -15.0 -2.6 -6.7 42 55 A Y E +BC 28 47A 8 -14,-3.2 -14,-1.8 -2,-0.5 2,-0.4 -0.755 18.7 176.6 -87.8 111.6 -17.7 -0.0 -6.9 43 56 A I E > S- C 0 46A 45 3,-2.6 3,-2.3 -2,-0.8 2,-0.3 -0.980 71.8 -21.1-119.7 133.1 -17.4 2.4 -4.0 44 57 A M T 3 S- 0 0 140 -2,-0.4 -19,-0.1 1,-0.3 -18,-0.1 -0.576 130.2 -43.7 53.2-130.3 -19.9 5.3 -4.1 45 58 A G T 3 S+ 0 0 58 -2,-0.3 -1,-0.3 -40,-0.1 -36,-0.1 0.130 117.4 111.2-103.3 21.9 -20.6 5.1 -7.9 46 59 A F E < -C 43 0A 41 -3,-2.3 -3,-2.6 -38,-0.0 2,-0.5 -0.816 65.5-129.3-112.9 134.9 -16.9 4.7 -8.7 47 60 A P E -C 42 0A 2 0, 0.0 50,-2.7 0, 0.0 2,-0.5 -0.640 24.9-166.5 -75.8 121.0 -14.9 1.7 -10.2 48 61 A I E -CD 41 96A 5 -7,-2.1 -7,-2.1 -2,-0.5 2,-0.7 -0.956 6.0-157.5-112.5 128.0 -11.8 1.0 -8.1 49 62 A D E - D 0 95A 0 46,-3.7 46,-2.6 -2,-0.5 2,-0.5 -0.905 13.2-173.4-107.1 110.1 -9.1 -1.3 -9.5 50 63 A T E - D 0 94A 13 -2,-0.7 10,-3.3 -11,-0.4 2,-0.4 -0.892 7.1-171.5-107.9 131.1 -6.8 -2.9 -6.8 51 64 A E E -eD 60 93A 0 42,-2.5 42,-3.1 -2,-0.5 2,-0.4 -0.974 8.1-179.5-116.2 130.9 -3.8 -5.0 -7.6 52 65 A M E - D 0 92A 46 8,-2.8 10,-0.3 -2,-0.4 40,-0.2 -0.988 30.1-153.9-135.7 129.5 -2.0 -6.9 -4.8 53 66 A E S S+ 0 0 125 38,-2.9 2,-0.6 -2,-0.4 -1,-0.1 0.916 95.8 65.8 -56.2 -45.1 1.1 -9.1 -4.8 54 67 A K S S- 0 0 127 37,-0.4 2,-0.4 -3,-0.1 -1,-0.1 -0.728 102.5-121.7 -79.9 116.8 -0.3 -10.8 -1.8 55 68 A D + 0 0 95 -2,-0.6 2,-0.3 -4,-0.0 -2,-0.1 -0.453 42.4 161.7 -75.6 121.4 -3.5 -12.4 -3.2 56 69 A S - 0 0 41 -2,-0.4 3,-0.4 -4,-0.2 2,-0.3 -0.719 42.7-111.0-112.7 172.5 -6.8 -11.5 -1.7 57 70 A E S S+ 0 0 135 -2,-0.3 3,-0.1 1,-0.2 0, 0.0 -0.656 108.1 46.2 -88.5 162.8 -10.3 -11.9 -3.0 58 71 A Y S S+ 0 0 105 -2,-0.3 2,-0.3 1,-0.2 -1,-0.2 0.525 109.7 79.3 75.2 9.2 -11.7 -8.5 -3.8 59 72 A S S S- 0 0 3 -3,-0.4 -1,-0.2 -10,-0.1 -8,-0.2 -0.977 72.7-125.9-146.1 157.0 -8.4 -7.8 -5.5 60 73 A N B -e 51 0A 4 -10,-3.3 -8,-2.8 -2,-0.3 2,-0.2 -0.582 28.5-108.4 -98.6 162.1 -6.5 -8.4 -8.8 61 74 A K - 0 0 99 -10,-0.2 -8,-0.2 -2,-0.2 2,-0.1 -0.610 54.9 -75.6 -86.2 153.4 -3.0 -9.9 -9.4 62 75 A I - 0 0 58 -10,-0.3 2,-0.2 -2,-0.2 -1,-0.1 -0.254 52.1-135.2 -54.3 114.8 -0.2 -7.6 -10.5 63 76 A R - 0 0 13 -2,-0.1 70,-0.1 1,-0.1 -1,-0.1 -0.472 22.8-105.9 -74.4 142.5 -0.7 -6.9 -14.2 64 77 A Q - 0 0 155 -2,-0.2 70,-2.0 68,-0.1 2,-0.4 -0.306 33.2-112.8 -66.3 148.3 2.3 -7.1 -16.6 65 78 A E B -f 134 0A 130 68,-0.2 70,-0.2 1,-0.1 -1,-0.1 -0.685 32.7-118.5 -85.1 135.5 3.8 -3.9 -17.9 66 79 A S - 0 0 21 68,-3.1 70,-0.2 -2,-0.4 -1,-0.1 -0.272 3.7-136.3 -72.4 157.0 3.4 -3.2 -21.7 67 80 A K S S+ 0 0 135 274,-0.1 -1,-0.1 2,-0.1 275,-0.1 0.602 70.4 115.4 -85.4 -14.1 6.4 -2.9 -24.1 68 81 A I S S- 0 0 39 1,-0.1 2,-0.3 273,-0.1 -2,-0.1 -0.296 72.9-112.7 -63.4 137.2 4.7 0.1 -25.7 69 82 A S > - 0 0 41 1,-0.1 4,-1.5 5,-0.1 -1,-0.1 -0.555 12.3-153.6 -75.1 127.9 6.5 3.5 -25.4 70 83 A K T 4 S+ 0 0 73 -2,-0.3 -1,-0.1 1,-0.2 76,-0.1 0.757 97.8 41.9 -66.4 -25.2 4.8 6.2 -23.3 71 84 A T T 4 S+ 0 0 71 74,-0.0 -1,-0.2 75,-0.0 -2,-0.0 0.721 135.3 8.7 -98.6 -26.2 6.6 8.8 -25.3 72 85 A E T 4 S+ 0 0 132 2,-0.0 -2,-0.2 77,-0.0 -1,-0.0 0.503 102.1 102.6-130.9 -14.4 6.4 7.5 -28.9 73 86 A G < - 0 0 6 -4,-1.5 2,-0.3 203,-0.1 77,-0.1 -0.006 47.0-154.5 -77.4 176.7 4.0 4.6 -28.9 74 87 A T - 0 0 19 75,-0.1 2,-0.3 76,-0.1 73,-0.1 -0.962 11.1-136.4-143.4 158.9 0.4 4.0 -29.9 75 88 A V - 0 0 5 -2,-0.3 6,-0.0 71,-0.3 198,-0.0 -0.875 50.7 -80.1-110.2 151.7 -2.6 1.7 -29.1 76 89 A S > - 0 0 12 -2,-0.3 3,-1.6 1,-0.2 197,-0.1 -0.243 32.4-139.1 -51.3 130.7 -4.8 0.3 -31.9 77 90 A Y T 3 S+ 0 0 50 1,-0.3 27,-0.2 195,-0.2 -1,-0.2 0.545 102.9 56.1 -72.6 -4.5 -7.3 2.9 -33.0 78 91 A E T 3 S+ 0 0 81 194,-0.1 2,-0.3 25,-0.1 -1,-0.3 0.371 93.8 87.4-104.8 0.5 -9.9 0.1 -33.2 79 92 A Q S < S- 0 0 76 -3,-1.6 25,-0.4 193,-0.1 2,-0.2 -0.710 72.5-127.6-101.5 153.2 -9.5 -1.0 -29.6 80 93 A K - 0 0 73 -2,-0.3 50,-0.3 23,-0.1 2,-0.3 -0.651 28.3-155.2 -89.1 154.9 -11.2 0.3 -26.4 81 94 A I E -G 102 0A 1 21,-2.9 21,-2.5 -2,-0.2 2,-0.5 -0.906 14.8-140.1-130.9 157.9 -9.0 1.3 -23.5 82 95 A T E - H 0 128A 1 46,-1.4 46,-3.5 -2,-0.3 2,-0.5 -0.986 19.2-160.8-116.8 123.1 -9.3 1.6 -19.7 83 96 A V E -GH 99 127A 0 16,-1.8 15,-2.6 -2,-0.5 16,-1.9 -0.898 12.2-175.0-105.8 130.7 -7.6 4.7 -18.2 84 97 A E E -GH 97 126A 0 42,-3.2 42,-2.7 -2,-0.5 2,-0.4 -0.904 14.3-163.9-127.1 154.1 -6.8 4.7 -14.5 85 98 A T E +GH 96 125A 0 11,-2.6 11,-3.5 -2,-0.3 2,-0.3 -0.999 39.8 84.6-135.7 136.3 -5.4 7.1 -11.9 86 99 A G E -GH 95 124A 0 38,-2.6 38,-2.8 -2,-0.4 2,-0.3 -0.952 60.0 -62.6 172.0-152.2 -4.0 6.3 -8.5 87 100 A Q E -G 94 0A 72 7,-2.1 7,-2.8 -2,-0.3 2,-0.3 -0.891 26.0-160.6-135.8 159.0 -1.1 5.2 -6.3 88 101 A E E +G 93 0A 42 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.992 15.9 155.9-141.6 147.1 1.3 2.2 -5.8 89 102 A K E > -G 92 0A 148 3,-2.7 3,-1.0 -2,-0.3 -2,-0.0 -0.845 62.5 -5.9-170.4 135.6 3.5 0.9 -3.0 90 103 A D T 3 S- 0 0 156 1,-0.3 -37,-0.1 -2,-0.2 3,-0.1 0.843 130.1 -43.1 51.3 48.1 5.1 -2.3 -1.8 91 104 A G T 3 S+ 0 0 29 1,-0.2 -38,-2.9 -38,-0.1 2,-0.4 0.737 118.4 113.9 71.2 22.9 3.3 -4.6 -4.2 92 105 A V E < -DG 52 89A 47 -3,-1.0 -3,-2.7 -40,-0.2 2,-0.4 -0.977 41.3-178.0-131.4 120.6 0.1 -2.8 -3.7 93 106 A K E -DG 51 88A 34 -42,-3.1 -42,-2.5 -2,-0.4 2,-0.5 -0.969 5.8-173.6-120.9 128.8 -1.7 -0.7 -6.3 94 107 A V E +DG 50 87A 42 -7,-2.8 -7,-2.1 -2,-0.4 2,-0.4 -0.954 15.3 177.5-122.7 111.7 -4.9 1.2 -5.8 95 108 A Y E -DG 49 86A 0 -46,-2.6 -46,-3.7 -2,-0.5 2,-0.4 -0.938 24.9-144.8-123.1 135.1 -6.4 2.8 -9.0 96 109 A R E -DG 48 85A 0 -11,-3.5 -11,-2.6 -2,-0.4 2,-0.6 -0.793 27.6-126.5 -87.5 133.4 -9.5 4.8 -9.7 97 110 A V E + G 0 84A 0 -50,-2.7 -13,-0.2 -2,-0.4 3,-0.2 -0.746 32.6 171.5 -83.2 120.1 -11.0 4.0 -13.1 98 111 A M E S+ 0 0 0 -15,-2.6 -88,-3.3 -2,-0.6 2,-0.4 0.813 76.5 20.7 -95.2 -41.1 -11.5 7.3 -15.1 99 112 A V E S-aG 10 83A 0 -16,-1.9 -16,-1.8 -90,-0.2 2,-0.7 -0.997 71.3-159.9-128.0 126.7 -12.4 5.6 -18.4 100 113 A L E S-a 11 0A 0 -90,-3.6 -88,-2.1 -2,-0.4 -87,-0.4 -0.909 74.4 -33.0-110.7 106.8 -13.7 2.1 -18.4 101 114 A E E S+ 0 0 38 -2,-0.7 -19,-0.2 27,-0.2 2,-0.2 0.920 94.2 158.1 48.9 54.0 -13.4 0.4 -21.9 102 115 A G E - G 0 81A 0 -21,-2.5 -21,-2.9 -92,-0.1 -1,-0.2 -0.649 46.1-100.2-101.2 161.7 -13.9 3.7 -23.8 103 116 A T > - 0 0 28 -2,-0.2 4,-2.0 -23,-0.2 -23,-0.1 -0.345 36.8-110.6 -70.5 163.0 -12.9 4.6 -27.3 104 117 A I H > S+ 0 0 8 -25,-0.4 4,-2.0 1,-0.2 -1,-0.1 0.914 117.8 49.5 -64.1 -43.5 -9.8 6.7 -27.7 105 118 A A H > S+ 0 0 61 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.885 110.3 50.8 -63.6 -41.8 -11.7 9.8 -28.8 106 119 A E H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.911 109.1 52.4 -58.3 -45.2 -14.1 9.5 -25.9 107 120 A S H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.884 104.7 54.8 -61.0 -42.6 -11.1 9.3 -23.5 108 121 A I H X S+ 0 0 9 -4,-2.0 4,-0.6 1,-0.2 -1,-0.2 0.930 112.8 41.5 -59.4 -48.3 -9.5 12.4 -24.8 109 122 A E H < S+ 0 0 122 -4,-1.6 3,-0.4 1,-0.2 4,-0.4 0.882 115.0 51.7 -67.1 -39.9 -12.6 14.6 -24.2 110 123 A H H >< S+ 0 0 2 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.884 109.2 48.9 -64.1 -40.8 -13.3 13.0 -20.9 111 124 A L H 3< S+ 0 0 3 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.626 105.8 60.4 -75.7 -12.5 -9.8 13.5 -19.6 112 125 A D T 3< S+ 0 0 66 -4,-0.6 -1,-0.2 -3,-0.4 -2,-0.2 0.542 78.5 118.0 -89.4 -9.4 -10.0 17.1 -20.7 113 126 A K X - 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0 0 22 -4,-2.9 6,-0.2 -5,-0.3 -1,-0.2 -0.024 36.2-106.4 121.0 133.2 -33.7 1.8 -54.6 639 304 B F S S+ 0 0 81 1,-0.2 2,-2.4 -4,-0.1 3,-0.2 0.746 99.3 85.2 -63.7 -27.7 -35.8 1.3 -51.5 640 305 B K >> + 0 0 85 1,-0.2 4,-2.6 -6,-0.1 3,-2.2 -0.464 57.4 175.8 -77.2 77.1 -36.4 -2.4 -51.9 641 306 B L H 3> S+ 0 0 2 -2,-2.4 4,-2.5 1,-0.3 8,-0.4 0.772 70.5 69.1 -57.2 -31.7 -33.1 -3.3 -50.2 642 307 B S H 34 S+ 0 0 50 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.804 117.4 24.9 -57.0 -28.8 -33.9 -7.0 -50.4 643 308 B R H <4 S+ 0 0 178 -3,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.796 128.5 42.8 -99.9 -40.1 -33.4 -6.6 -54.1 644 309 B T H < S+ 0 0 22 -4,-2.6 -3,-0.2 1,-0.2 -2,-0.2 0.727 134.5 13.8 -86.7 -23.8 -31.1 -3.6 -54.4 645 310 B A S X S+ 0 0 5 -4,-2.5 4,-2.5 -5,-0.3 3,-0.4 -0.439 73.7 169.3-146.9 67.5 -28.7 -4.4 -51.6 646 311 B P H > S+ 0 0 62 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.824 76.4 48.4 -55.7 -44.1 -29.3 -8.1 -50.8 647 312 B T H > S+ 0 0 73 2,-0.2 4,-1.6 1,-0.2 16,-0.1 0.845 112.1 49.5 -69.4 -37.4 -26.3 -8.6 -48.6 648 313 B V H > S+ 0 0 0 -3,-0.4 4,-2.1 15,-0.2 -1,-0.2 0.933 114.1 46.7 -61.5 -47.0 -27.0 -5.5 -46.6 649 314 B W H X S+ 0 0 38 -4,-2.5 4,-2.6 -8,-0.4 -2,-0.2 0.920 109.8 51.9 -63.8 -46.7 -30.6 -6.6 -46.2 650 315 B N H X S+ 0 0 100 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.869 110.9 49.1 -57.0 -38.6 -29.7 -10.1 -45.1 651 316 B K H X>S+ 0 0 66 -4,-1.6 5,-2.4 2,-0.2 4,-0.6 0.894 110.7 49.5 -69.7 -41.7 -27.3 -8.8 -42.5 652 317 B V H ><5S+ 0 0 0 -4,-2.1 3,-1.0 3,-0.2 -2,-0.2 0.934 110.8 49.8 -58.9 -49.9 -29.9 -6.4 -41.1 653 318 B I H 3<5S+ 0 0 51 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.868 113.5 45.7 -59.2 -38.7 -32.6 -9.1 -40.9 654 319 B A H 3<5S- 0 0 71 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.549 107.5-128.2 -81.2 -8.5 -30.2 -11.4 -39.1 655 320 B K T <<5 + 0 0 74 -3,-1.0 2,-1.1 -4,-0.6 39,-0.2 0.846 55.0 153.5 58.2 35.7 -29.1 -8.5 -36.8 656 321 B D >< + 0 0 70 -5,-2.4 4,-1.7 1,-0.2 -1,-0.2 -0.781 17.2 177.7 -92.8 90.0 -25.5 -9.3 -37.7 657 322 B W H > S+ 0 0 12 -2,-1.1 4,-1.7 2,-0.2 -1,-0.2 0.860 76.7 46.6 -73.2 -38.3 -24.1 -5.8 -37.1 658 323 B N H > S+ 0 0 68 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.888 113.2 51.4 -64.4 -40.8 -20.5 -6.6 -37.8 659 324 B G H > S+ 0 0 6 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.816 105.6 56.7 -64.6 -31.6 -21.6 -8.4 -40.9 660 325 B L H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.911 105.6 49.3 -66.7 -43.6 -23.6 -5.4 -41.9 661 326 B V H X S+ 0 0 7 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.933 112.5 48.7 -58.9 -46.2 -20.5 -3.2 -41.8 662 327 B N H X S+ 0 0 80 -4,-2.1 4,-1.7 1,-0.2 -2,-0.2 0.863 107.1 56.1 -61.1 -37.9 -18.7 -5.7 -43.9 663 328 B A H X S+ 0 0 6 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.915 109.9 44.8 -61.7 -45.1 -21.6 -5.8 -46.4 664 329 B F H >< S+ 0 0 0 -4,-2.1 3,-0.9 1,-0.2 -2,-0.2 0.924 114.2 50.1 -62.4 -46.4 -21.4 -2.0 -46.9 665 330 B N H 3< S+ 0 0 52 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.758 109.0 52.7 -62.8 -27.8 -17.6 -2.2 -47.2 666 331 B N H 3< S+ 0 0 100 -4,-1.7 2,-0.2 -5,-0.2 -1,-0.2 0.512 79.4 112.1 -93.1 -5.5 -17.8 -5.1 -49.8 667 332 B I << - 0 0 24 -3,-0.9 2,-0.5 -4,-0.6 8,-0.1 -0.515 47.8-164.9 -68.7 130.9 -20.2 -3.4 -52.2 668 333 B V + 0 0 144 -2,-0.2 -2,-0.0 1,-0.1 -3,-0.0 -0.956 40.1 123.4-116.1 108.3 -18.5 -2.5 -55.6 669 334 B D S S- 0 0 47 -2,-0.5 -1,-0.1 0, 0.0 -2,-0.0 0.428 81.7 -91.0-151.6 -1.2 -20.8 -0.1 -57.4 670 335 B G S S+ 0 0 71 0, 0.0 -2,-0.1 0, 0.0 3,-0.0 0.401 121.0 65.1 97.4 -5.7 -19.3 3.2 -58.4 671 336 B M >> + 0 0 81 2,-0.1 4,-2.0 1,-0.0 3,-0.7 -0.140 60.1 133.0-132.6 32.6 -20.3 4.9 -55.2 672 337 B S H 3> + 0 0 39 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.744 64.9 61.5 -66.3 -25.2 -18.1 2.8 -53.0 673 338 B D H 3> S+ 0 0 53 2,-0.2 4,-1.5 1,-0.2 -1,-0.3 0.916 110.1 42.7 -62.7 -41.2 -16.7 5.8 -51.1 674 339 B R H <> S+ 0 0 10 -3,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.871 109.0 56.9 -73.8 -36.8 -20.2 6.5 -50.0 675 340 B R H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 -2,-0.2 0.904 108.2 49.9 -57.5 -40.0 -21.0 2.9 -49.3 676 341 B K H X S+ 0 0 93 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.861 108.1 51.4 -66.2 -39.5 -18.0 3.0 -46.9 677 342 B R H X S+ 0 0 69 -4,-1.5 4,-1.1 2,-0.2 -1,-0.2 0.842 109.3 51.4 -67.3 -33.4 -19.2 6.1 -45.1 678 343 B E H X S+ 0 0 0 -4,-2.1 4,-1.2 2,-0.2 3,-0.2 0.903 110.7 48.2 -68.0 -42.4 -22.6 4.3 -44.7 679 344 B G H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.860 106.5 57.3 -63.7 -36.3 -20.8 1.4 -43.2 680 345 B A H X S+ 0 0 56 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.792 100.3 58.4 -67.7 -28.4 -18.8 3.7 -40.9 681 346 B L H X S+ 0 0 21 -4,-1.1 4,-1.5 -3,-0.2 -1,-0.2 0.913 108.3 45.4 -62.8 -44.0 -22.1 5.0 -39.5 682 347 B V H X S+ 0 0 0 -4,-1.2 4,-2.2 1,-0.2 -2,-0.2 0.915 110.2 53.7 -66.2 -42.9 -23.0 1.5 -38.4 683 348 B Q H X S+ 0 0 55 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.851 105.6 55.0 -60.1 -34.1 -19.5 0.9 -37.0 684 349 B K H X S+ 0 0 65 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.883 107.1 48.9 -68.6 -37.0 -20.0 4.1 -34.9 685 350 B D H <>S+ 0 0 1 -4,-1.5 5,-2.7 2,-0.2 6,-1.1 0.880 112.2 50.0 -67.5 -38.5 -23.2 2.8 -33.4 686 351 B I H ><5S+ 0 0 21 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.946 111.5 47.1 -61.1 -49.9 -21.4 -0.5 -32.7 687 352 B D H 3<5S+ 0 0 59 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.772 109.7 54.3 -65.9 -26.3 -18.5 1.3 -31.0 688 353 B S T 3<5S- 0 0 17 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.475 115.6-116.7 -85.0 -3.1 -20.9 3.5 -29.0 689 354 B G T < 5S+ 0 0 35 -3,-1.5 -3,-0.2 -4,-0.3 -2,-0.1 0.696 82.6 122.5 74.9 20.0 -22.6 0.3 -27.7 690 355 B L < + 0 0 33 -5,-2.7 2,-0.6 1,-0.2 -4,-0.2 0.728 68.8 53.9 -83.9 -24.4 -25.9 1.2 -29.4 691 356 B L S S- 0 0 10 -6,-1.1 2,-0.3 -9,-0.1 -1,-0.2 -0.921 83.4-148.7-113.3 105.8 -25.9 -2.0 -31.4 692 357 B K - 0 0 145 -2,-0.6 -35,-0.2 -3,-0.1 2,-0.1 -0.571 19.2-121.5 -78.0 132.4 -25.6 -5.0 -29.1 693 358 B L 0 0 96 -2,-0.3 -37,-0.1 -7,-0.1 -1,-0.1 -0.384 360.0 360.0 -78.6 152.4 -23.8 -8.0 -30.6 694 359 B E 0 0 222 -39,-0.2 -37,-0.1 -2,-0.1 -2,-0.0 -0.575 360.0 360.0 65.1 360.0 -25.5 -11.5 -30.9