==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER NON SPECIFIC MONO-ESTERASE 18-AUG-95 1AJD . COMPND 2 MOLECULE: ALKALINE PHOSPHATASE INTERMEDIATE II OF HOLO . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR C.G.DEALWIS,L.CHEN,C.ABAD-ZAPATERO . 898 2 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28337.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 614 68.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 95 10.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 80 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 59 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 97 10.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 207 23.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.8 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 2 7 3 1 1 2 3 1 0 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 1 1 6 0 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 PARALLEL BRIDGES PER LADDER . 9 6 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 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 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 T 0 0 159 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 38.9 66.8 52.9 2.4 2 2 A P + 0 0 130 0, 0.0 2,-0.3 0, 0.0 33,-0.0 -0.453 360.0 161.5 -65.3 125.0 68.3 50.0 4.3 3 3 A E - 0 0 136 -2,-0.2 354,-0.0 32,-0.0 0, 0.0 -0.954 39.8-118.3-136.2 151.3 67.3 50.3 8.0 4 4 A M - 0 0 31 -2,-0.3 32,-0.1 353,-0.2 356,-0.1 -0.878 32.8-130.6-102.8 114.2 67.3 47.5 10.6 5 5 A P - 0 0 51 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 -0.176 14.0-157.1 -58.6 151.1 63.8 46.7 12.0 6 6 A V - 0 0 17 72,-0.1 2,-1.2 73,-0.1 72,-0.2 -0.875 44.5 -86.2-124.6 152.3 62.9 46.4 15.7 7 7 A L - 0 0 23 70,-2.9 3,-0.3 -2,-0.3 69,-0.1 -0.505 47.1-178.0 -65.1 97.2 59.8 44.5 16.9 8 8 A E S S- 0 0 144 -2,-1.2 -1,-0.2 1,-0.3 2,-0.1 0.661 71.4 -1.7 -71.7 -15.9 57.3 47.3 16.5 9 9 A N + 0 0 92 -3,-0.1 -1,-0.3 68,-0.1 4,-0.1 -0.525 54.5 154.4-179.7 106.3 54.6 45.0 17.8 10 10 A R + 0 0 15 -3,-0.3 2,-0.2 -2,-0.1 15,-0.1 -0.261 40.0 130.3-126.2 39.2 54.5 41.4 18.9 11 11 A A S S- 0 0 24 13,-0.2 2,-0.3 60,-0.1 59,-0.2 -0.611 81.2 -74.2 -86.1 153.1 51.5 41.8 21.3 12 12 A A - 0 0 18 57,-3.4 12,-0.3 -2,-0.2 11,-0.2 -0.390 48.1-134.7 -54.3 116.9 48.8 39.1 20.7 13 13 A Q - 0 0 83 10,-3.0 9,-0.2 -2,-0.3 -1,-0.1 0.691 65.3 -24.9 -48.2 -32.7 47.1 40.3 17.5 14 14 A G S S- 0 0 44 7,-2.7 2,-0.9 9,-0.2 7,-0.1 -0.286 104.1 -0.0-148.5-132.7 43.5 39.8 18.6 15 15 A D > - 0 0 93 1,-0.2 3,-2.2 4,-0.1 6,-0.4 -0.738 52.2-147.0 -82.1 109.3 40.9 38.1 20.7 16 16 A I T 3 S+ 0 0 25 -2,-0.9 548,-0.4 1,-0.3 6,-0.2 0.724 99.3 47.6 -46.0 -27.6 42.8 35.7 22.9 17 17 A T T 3 S+ 0 0 23 4,-0.1 -1,-0.3 546,-0.1 557,-0.2 0.672 98.2 85.5 -91.4 -17.7 39.8 33.4 22.9 18 18 A A S X S- 0 0 33 -3,-2.2 3,-1.7 1,-0.1 546,-0.4 -0.452 96.5 -90.7 -83.1 152.9 39.4 33.6 19.1 19 19 A P T 3 S+ 0 0 71 0, 0.0 544,-0.2 0, 0.0 -4,-0.1 -0.511 115.3 7.2 -64.2 126.7 41.3 31.3 16.7 20 20 A G T > S+ 0 0 16 542,-1.6 3,-0.7 -2,-0.2 -7,-0.2 0.328 96.8 115.9 82.0 -4.6 44.5 33.2 15.7 21 21 A G T < S+ 0 0 6 -3,-1.7 -7,-2.7 -6,-0.4 -5,-0.3 0.608 75.8 47.2 -71.0 -16.6 43.8 35.9 18.3 22 22 A A T 3 S+ 0 0 2 -4,-0.3 -1,-0.2 540,-0.2 865,-0.2 0.504 80.8 120.6 -98.5 -13.5 46.9 35.1 20.4 23 23 A R < - 0 0 64 -3,-0.7 -10,-3.0 1,-0.2 -9,-0.2 -0.363 46.1-166.4 -53.5 127.1 49.2 34.9 17.4 24 24 A R + 0 0 1 -12,-0.3 2,-0.3 860,-0.2 -1,-0.2 0.690 69.4 73.8 -87.0 -25.4 51.9 37.6 18.0 25 25 A L - 0 0 9 859,-0.1 -12,-0.1 -15,-0.1 3,-0.1 -0.679 55.4-171.1 -94.5 144.2 52.9 37.3 14.3 26 26 A T - 0 0 110 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.287 68.8 -29.0-110.6 1.2 51.0 38.6 11.4 27 27 A G S S- 0 0 34 851,-0.0 2,-0.3 0, 0.0 -1,-0.1 -0.986 92.2 -22.1 176.7-165.3 53.2 36.9 8.8 28 28 A D - 0 0 69 -2,-0.3 4,-0.3 1,-0.1 3,-0.2 -0.541 38.1-170.1 -74.0 128.6 56.4 35.5 7.5 29 29 A Q > + 0 0 38 -2,-0.3 4,-2.4 846,-0.2 5,-0.3 0.511 59.5 99.8 -97.9 -5.6 59.6 36.8 9.2 30 30 A T H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.909 87.7 44.1 -46.6 -50.5 62.3 35.4 7.0 31 31 A A H > S+ 0 0 49 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.876 112.7 49.0 -63.6 -44.9 62.7 38.7 5.1 32 32 A A H 4 S+ 0 0 37 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.832 111.2 51.5 -66.5 -33.2 62.7 41.0 8.2 33 33 A L H >X S+ 0 0 12 -4,-2.4 3,-1.4 1,-0.2 4,-0.7 0.874 106.8 53.5 -70.9 -37.3 65.3 38.7 9.9 34 34 A R H >< S+ 0 0 90 -4,-1.8 3,-1.0 -5,-0.3 -2,-0.2 0.890 104.1 55.7 -63.4 -38.6 67.4 39.0 6.8 35 35 A D T 3< S+ 0 0 97 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.518 102.4 60.8 -70.9 -3.3 67.2 42.7 7.1 36 36 A S T <4 S+ 0 0 7 -3,-1.4 2,-0.7 -32,-0.1 387,-0.3 0.677 80.0 93.1 -96.4 -21.9 68.6 42.2 10.6 37 37 A L << + 0 0 9 -3,-1.0 2,-0.3 -4,-0.7 -1,-0.0 -0.663 45.7 149.0 -82.0 111.4 71.9 40.6 9.7 38 38 A S - 0 0 18 -2,-0.7 387,-2.7 385,-0.3 388,-0.3 -0.923 27.0-176.3-145.9 115.1 74.7 43.2 9.4 39 39 A D + 0 0 73 -2,-0.3 3,-0.1 385,-0.2 -2,-0.0 0.189 42.6 132.9 -96.0 17.3 78.3 42.6 10.2 40 40 A K S S- 0 0 61 1,-0.1 -2,-0.1 0, 0.0 2,-0.0 -0.242 73.5 -85.4 -61.0 155.7 79.2 46.2 9.6 41 41 A P - 0 0 100 0, 0.0 2,-0.5 0, 0.0 405,-0.2 -0.410 40.9-126.7 -65.8 144.0 81.4 47.5 12.4 42 42 A A - 0 0 4 403,-1.7 320,-0.2 1,-0.2 3,-0.1 -0.830 19.8-169.3 -91.8 127.0 79.5 48.8 15.5 43 43 A K S S+ 0 0 85 318,-1.7 2,-0.2 -2,-0.5 319,-0.2 0.945 74.4 19.1 -77.6 -57.0 80.5 52.3 16.4 44 44 A N E -a 362 0A 5 317,-1.9 319,-0.6 272,-0.2 2,-0.3 -0.660 69.4-163.4-108.8 166.3 78.7 52.4 19.7 45 45 A I E -ab 363 318A 0 272,-1.9 274,-2.0 317,-0.2 2,-0.4 -0.984 4.2-163.1-151.0 141.8 77.4 49.6 21.9 46 46 A I E -ab 364 319A 0 317,-3.3 319,-2.7 -2,-0.3 2,-0.6 -0.995 4.2-165.1-132.5 120.6 74.9 49.5 24.8 47 47 A L E -ab 365 320A 0 272,-2.9 274,-2.7 -2,-0.4 2,-0.7 -0.956 2.3-164.7-109.8 121.2 74.6 46.6 27.2 48 48 A L E -ab 366 321A 0 317,-3.5 319,-2.5 -2,-0.6 2,-0.7 -0.927 5.6-167.8-105.4 109.1 71.6 46.4 29.3 49 49 A I E -ab 367 322A 0 272,-3.0 274,-2.3 -2,-0.7 2,-0.8 -0.907 7.9-164.6-102.6 112.2 72.0 44.0 32.2 50 50 A G E > -ab 368 323A 0 317,-3.2 3,-0.9 -2,-0.7 2,-0.6 -0.907 29.4-130.2 -88.9 110.4 68.8 43.1 34.1 51 51 A D T 3 S- 0 0 4 272,-2.0 276,-0.6 -2,-0.8 277,-0.1 -0.589 84.3 -6.5 -71.1 116.9 70.3 41.6 37.2 52 52 A G T 3 S+ 0 0 0 -2,-0.6 2,-2.0 318,-0.2 -1,-0.2 0.331 92.2 143.7 82.3 -2.6 68.7 38.2 37.9 53 53 A M < + 0 0 2 -3,-0.9 -1,-0.2 314,-0.2 -3,-0.2 -0.440 21.9 162.5 -74.1 78.2 66.2 38.8 35.1 54 54 A G > - 0 0 0 -2,-2.0 4,-2.5 -3,-0.1 5,-0.2 -0.106 58.1 -83.9 -82.5-170.5 65.8 35.3 33.7 55 55 A D H > S+ 0 0 10 1,-0.2 4,-2.1 2,-0.2 811,-0.7 0.840 130.9 52.0 -66.5 -33.9 63.0 34.0 31.4 56 56 A S H > S+ 0 0 21 2,-0.2 4,-2.4 809,-0.2 -1,-0.2 0.889 110.9 49.4 -65.5 -43.5 60.8 33.3 34.4 57 57 A E H > S+ 0 0 4 -5,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.944 110.4 49.2 -60.0 -49.7 61.4 36.9 35.6 58 58 A I H X S+ 0 0 4 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.904 112.4 47.7 -59.0 -44.2 60.6 38.3 32.2 59 59 A T H X S+ 0 0 4 -4,-2.1 4,-2.7 1,-0.2 5,-0.2 0.931 108.6 54.6 -64.5 -43.4 57.4 36.3 31.8 60 60 A A H X S+ 0 0 0 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.869 111.1 44.5 -59.7 -41.2 56.2 37.3 35.4 61 61 A A H X>S+ 0 0 0 -4,-2.0 4,-2.9 2,-0.2 5,-0.5 0.871 112.7 50.0 -74.4 -36.5 56.5 41.0 34.7 62 62 A R H X>S+ 0 0 0 -4,-1.9 4,-2.1 -5,-0.2 5,-1.5 0.939 109.9 51.8 -66.8 -44.5 54.9 40.9 31.3 63 63 A N H <5S+ 0 0 5 -4,-2.7 331,-0.7 3,-0.2 330,-0.5 0.872 119.4 36.1 -56.1 -43.8 51.9 39.0 32.6 64 64 A Y H <5S+ 0 0 19 -4,-1.5 329,-1.7 -5,-0.2 -2,-0.2 0.955 129.0 28.8 -76.3 -56.7 51.4 41.5 35.4 65 65 A A H <5S+ 0 0 23 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.835 140.3 18.4 -75.9 -39.5 52.3 44.8 33.8 66 66 A E T < < - 0 0 0 -5,-1.5 3,-2.3 -6,-0.3 -3,-0.2 0.190 38.4 -74.0 82.6 152.7 49.1 41.1 30.7 68 68 A A T 3 S+ 0 0 0 -5,-0.4 -1,-0.2 1,-0.3 -5,-0.1 0.819 136.2 46.6 -49.0 -38.3 49.9 37.6 29.2 69 69 A G T 3 S+ 0 0 14 -6,-0.1 -57,-3.4 -3,-0.1 -1,-0.3 0.525 101.4 96.3 -84.5 -3.9 48.8 38.7 25.7 70 70 A G < - 0 0 13 -3,-2.3 2,-0.3 -59,-0.2 -58,-0.1 0.159 61.4-143.5 -72.2-166.3 50.9 41.9 26.0 71 71 A F - 0 0 9 -60,-0.1 2,-0.5 -9,-0.1 -60,-0.1 -0.927 14.9-126.0-167.1 126.9 54.4 42.9 25.0 72 72 A F > - 0 0 0 -2,-0.3 4,-0.9 1,-0.1 5,-0.4 -0.720 17.9-146.0 -77.5 126.4 57.2 45.0 26.5 73 73 A K T 4 S+ 0 0 120 -2,-0.5 -1,-0.1 3,-0.2 -66,-0.1 0.739 93.6 30.1 -65.2 -25.0 58.3 47.6 23.9 74 74 A G T >4 S+ 0 0 0 2,-0.1 3,-1.9 3,-0.1 4,-0.4 0.772 123.0 36.3 -93.8 -87.3 61.8 47.4 25.2 75 75 A I T 34 S+ 0 0 0 1,-0.3 3,-0.3 267,-0.2 -2,-0.1 0.671 127.6 37.8 -40.8 -31.8 62.8 44.0 26.6 76 76 A D T 3< S+ 0 0 0 -4,-0.9 806,-0.4 1,-0.2 -1,-0.3 0.639 96.6 78.5-100.5 -16.0 60.7 42.1 24.0 77 77 A A < + 0 0 4 -3,-1.9 -70,-2.9 -5,-0.4 -1,-0.2 0.451 65.0 112.1 -74.3 1.2 61.3 44.3 20.9 78 78 A L - 0 0 0 -4,-0.4 344,-0.1 -3,-0.3 804,-0.1 -0.688 53.4-157.8 -86.3 114.0 64.8 42.8 20.2 79 79 A P S S+ 0 0 9 0, 0.0 2,-0.4 0, 0.0 343,-0.2 0.829 70.7 64.3 -51.1 -54.9 64.9 40.7 16.9 80 80 A L E +C 421 0A 1 341,-1.8 341,-2.4 800,-0.1 2,-0.3 -0.703 67.6 167.2 -84.1 129.8 68.0 38.5 17.4 81 81 A T E +C 420 0A 0 -2,-0.4 350,-1.0 450,-0.4 450,-0.4 -0.985 10.8 138.6-144.2 155.0 67.7 36.0 20.3 82 82 A G E -Cd 419 431A 0 337,-2.2 337,-1.2 -2,-0.3 2,-0.4 -0.848 44.3 -93.7-166.7-165.4 69.4 32.9 21.8 83 83 A Q E -Cd 418 432A 1 348,-2.6 350,-1.8 -2,-0.2 2,-0.4 -0.994 30.6-164.7-134.2 127.5 70.4 31.3 25.1 84 84 A Y E -Cd 417 433A 0 333,-1.7 333,-1.2 -2,-0.4 350,-0.3 -0.909 18.2-125.7-117.4 139.4 73.8 31.6 26.8 85 85 A T E - d 0 434A 7 348,-2.5 350,-3.4 -2,-0.4 351,-0.2 -0.536 20.8-177.9 -78.4 146.3 75.3 29.6 29.6 86 86 A H + 0 0 3 328,-0.2 14,-0.3 -2,-0.2 19,-0.1 -0.117 23.6 147.2-136.0 33.4 76.7 31.4 32.6 87 87 A Y - 0 0 13 12,-0.1 11,-0.2 431,-0.1 2,-0.1 -0.308 33.6-146.1 -65.8 162.0 78.2 28.7 34.9 88 88 A A E -J 97 0B 3 9,-3.0 9,-2.7 26,-0.1 2,-0.3 -0.376 12.7-107.3-114.0-166.6 81.2 29.7 37.0 89 89 A L E -Jk 96 116B 1 26,-2.0 28,-0.5 7,-0.3 2,-0.5 -0.929 20.6-113.3-129.1 155.8 84.3 27.8 38.2 90 90 A N > - 0 0 59 5,-3.5 4,-2.3 -2,-0.3 5,-0.1 -0.761 22.9-144.9 -87.4 123.7 85.6 26.4 41.5 91 91 A K T 4 S+ 0 0 59 -2,-0.5 -1,-0.2 2,-0.2 25,-0.0 0.911 95.8 42.4 -55.5 -44.9 88.7 28.3 42.5 92 92 A K T 4 S+ 0 0 171 1,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.993 129.0 21.5 -66.4 -66.6 90.3 25.3 44.0 93 93 A T T 4 S- 0 0 90 2,-0.1 -2,-0.2 1,-0.0 -1,-0.1 0.730 91.7-131.6 -77.8 -27.2 89.5 22.5 41.5 94 94 A G < + 0 0 12 -4,-2.3 -3,-0.1 1,-0.3 373,-0.1 0.607 61.8 136.3 81.9 11.0 88.9 24.7 38.5 95 95 A K - 0 0 82 1,-0.1 -5,-3.5 -5,-0.1 -1,-0.3 -0.538 64.1 -82.6 -89.9 155.5 85.7 22.7 37.8 96 96 A P E -J 89 0B 10 0, 0.0 2,-0.6 0, 0.0 -7,-0.3 -0.250 28.5-153.7 -59.0 142.0 82.4 24.4 36.9 97 97 A D E -J 88 0B 37 -9,-2.7 -9,-3.0 1,-0.1 751,-0.1 -0.945 13.1-151.7-118.3 96.7 80.2 25.8 39.6 98 98 A Y S S+ 0 0 10 -2,-0.6 2,-0.6 -11,-0.2 -12,-0.2 0.725 79.9 52.2 -43.5 -34.9 76.8 25.6 37.9 99 99 A V S S- 0 0 9 728,-0.1 -1,-0.1 -12,-0.1 315,-0.1 -0.930 75.5-165.1-116.5 115.9 75.3 28.5 39.8 100 100 A T - 0 0 5 -2,-0.6 312,-0.2 -14,-0.3 2,-0.1 -0.216 10.3-136.3 -86.2 173.9 77.2 31.7 39.7 101 101 A D > - 0 0 26 -2,-0.1 4,-0.7 268,-0.0 -1,-0.1 -0.273 40.6 -85.0-110.2-155.2 76.9 34.8 41.9 102 102 A S H > S+ 0 0 20 -2,-0.1 4,-1.6 2,-0.1 5,-0.2 0.905 120.0 52.5 -85.9 -41.3 76.9 38.5 40.7 103 103 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 18,-0.3 0.911 108.2 49.0 -59.5 -49.5 80.7 39.1 40.6 104 104 A A H > S+ 0 0 4 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.949 110.5 46.8 -59.2 -57.0 81.7 36.1 38.5 105 105 A S H X S+ 0 0 1 -4,-0.7 4,-1.3 1,-0.2 5,-0.2 0.921 112.8 51.5 -53.0 -46.9 79.2 36.5 35.6 106 106 A A H >X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 3,-0.6 0.927 109.4 51.5 -54.9 -46.9 80.1 40.1 35.4 107 107 A T H 3X>S+ 0 0 0 -4,-2.2 4,-2.4 12,-0.3 5,-0.9 0.938 106.1 53.1 -58.3 -50.4 83.8 39.2 35.2 108 108 A A H 3<5S+ 0 0 3 -4,-2.5 331,-0.4 1,-0.2 -1,-0.2 0.727 115.7 38.2 -63.0 -24.4 83.4 36.7 32.4 109 109 A W H <<5S+ 0 0 0 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.737 120.8 44.8 -96.4 -24.8 81.5 39.2 30.0 110 110 A S H <5S+ 0 0 0 -4,-2.2 22,-3.2 -5,-0.2 23,-0.2 0.697 135.0 16.4 -88.5 -18.5 83.6 42.3 31.0 111 111 A T T <5S- 0 0 9 -4,-2.4 -3,-0.2 -5,-0.3 -2,-0.1 0.670 94.5-124.7-122.7 -35.2 86.9 40.4 30.8 112 112 A G S -k 89 0B 22 -2,-0.2 3,-2.3 -28,-0.2 -26,-0.1 -0.692 56.7 -83.5 -99.6 152.5 85.2 31.9 40.9 117 117 A N T 3 S+ 0 0 55 -28,-0.5 -26,-0.1 -2,-0.3 3,-0.1 -0.371 118.8 27.0 -56.6 120.7 82.1 33.2 42.8 118 118 A G T 3 S+ 0 0 12 1,-0.3 48,-1.6 -2,-0.1 2,-0.3 0.148 91.3 122.8 113.4 -15.9 83.2 36.4 44.5 119 119 A A < - 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0 0 80 0, 0.0 2,-0.3 0, 0.0 -9,-0.0 -0.299 33.3-131.3 -55.6 136.1 91.6 43.9 31.3 131 131 A T > - 0 0 0 28,-0.1 4,-2.4 1,-0.1 3,-0.3 -0.708 16.9-117.8 -94.4 144.2 88.0 44.7 31.1 132 132 A I H > S+ 0 0 0 -22,-3.2 4,-1.8 -2,-0.3 5,-0.1 0.758 117.6 53.7 -44.4 -36.0 86.2 45.7 27.8 133 133 A L H > S+ 0 0 0 -23,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.949 109.8 46.5 -68.3 -49.1 85.5 49.1 29.4 134 134 A E H > S+ 0 0 59 25,-0.4 4,-2.2 -3,-0.3 -2,-0.2 0.835 114.5 48.5 -59.9 -36.1 89.2 49.6 30.2 135 135 A M H X S+ 0 0 21 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.808 109.4 51.6 -74.5 -32.6 90.1 48.5 26.7 136 136 A A H <>S+ 0 0 0 -4,-1.8 5,-2.5 -5,-0.3 4,-0.3 0.920 110.8 48.3 -68.9 -42.2 87.5 50.8 25.1 137 137 A K H ><5S+ 0 0 58 -4,-2.5 3,-2.5 1,-0.2 -2,-0.2 0.972 110.7 51.9 -60.5 -49.1 88.9 53.7 27.0 138 138 A A H 3<5S+ 0 0 85 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.911 106.9 52.5 -52.7 -46.4 92.4 52.6 25.9 139 139 A A T 3<5S- 0 0 54 -4,-2.4 -1,-0.3 1,-0.1 -2,-0.2 0.469 123.9-106.9 -71.1 -1.5 91.2 52.6 22.3 140 140 A G T < 5S+ 0 0 42 -3,-2.5 175,-0.2 1,-0.3 -3,-0.2 0.517 73.7 135.8 90.2 5.9 90.0 56.1 22.8 141 141 A L < - 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0 0 0 -4,-1.1 2,-0.4 2,-0.1 30,-0.1 -0.958 43.1-168.9-130.9 146.9 87.8 46.9 39.6 162 162 A H + 0 0 13 -2,-0.3 2,-0.3 27,-0.2 -41,-0.2 -0.918 35.5 137.1-131.3 100.9 90.2 44.0 40.2 163 163 A V B -L 120 0C 0 -43,-2.3 -43,-2.2 -2,-0.4 -41,-0.2 -0.978 57.9-125.1-144.7 151.2 89.9 42.5 43.7 164 164 A T S S+ 0 0 35 -2,-0.3 2,-0.4 -45,-0.2 3,-0.1 0.689 99.2 37.3 -74.9 -15.6 89.8 39.0 45.1 165 165 A S > - 0 0 25 1,-0.1 3,-1.4 -45,-0.1 -46,-0.2 -0.997 65.3-147.0-139.2 134.9 86.5 39.6 46.8 166 166 A R T 3 S+ 0 0 82 -48,-1.6 -1,-0.1 -2,-0.4 25,-0.1 0.832 96.7 74.2 -63.9 -28.7 83.5 41.6 45.7 167 167 A K T 3 + 0 0 101 1,-0.2 2,-1.6 -49,-0.2 -1,-0.3 0.540 66.2 95.4 -63.1 -10.9 83.0 42.4 49.4 168 168 A a < + 0 0 0 -3,-1.4 23,-1.7 1,-0.2 24,-0.3 -0.223 46.2 158.8 -82.6 55.3 85.9 44.9 49.5 169 169 A Y - 0 0 62 -2,-1.6 23,-2.5 21,-0.2 24,-0.2 0.835 62.1 -13.1 -40.2 -64.3 83.8 48.0 48.9 170 170 A G S >> S- 0 0 0 -3,-0.2 4,-2.5 21,-0.2 3,-1.1 -0.766 93.9 -62.6-133.9-175.5 86.1 50.6 50.2 171 171 A P H 3> S+ 0 0 4 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.843 126.7 52.1 -33.7 -62.9 89.4 51.0 52.3 172 172 A S H 3> S+ 0 0 83 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.822 116.6 39.3 -48.6 -42.5 87.9 49.5 55.5 173 173 A A H <> S+ 0 0 28 -3,-1.1 4,-2.9 2,-0.2 5,-0.4 0.934 115.6 50.4 -74.8 -50.0 86.7 46.4 53.7 174 174 A T H X S+ 0 0 2 -4,-2.5 4,-3.3 -6,-0.2 8,-0.3 0.937 104.9 57.8 -53.1 -54.0 89.6 45.9 51.4 175 175 A S H < S+ 0 0 26 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.883 116.6 34.4 -43.4 -50.3 92.1 46.2 54.2 176 176 A E H < S+ 0 0 162 -4,-1.0 -1,-0.2 -5,-0.3 -2,-0.2 0.887 132.9 23.6 -77.4 -43.4 90.5 43.2 56.0 177 177 A K H < S+ 0 0 116 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.671 131.4 33.9-101.9 -21.8 89.4 41.0 53.2 178 178 A a >X + 0 0 1 -4,-3.3 3,-1.9 -5,-0.4 4,-1.2 -0.445 61.2 155.0-130.6 59.1 91.6 41.9 50.3 179 179 A P T 34 S+ 0 0 65 0, 0.0 8,-0.2 0, 0.0 -1,-0.1 0.751 76.2 62.6 -60.2 -18.0 94.9 42.8 52.0 180 180 A G T 34 S+ 0 0 61 1,-0.2 8,-0.3 -6,-0.1 -5,-0.1 0.748 109.3 38.6 -76.0 -24.9 96.5 41.9 48.6 181 181 A N T <4 S+ 0 0 7 -3,-1.9 8,-1.4 -7,-0.2 -1,-0.2 0.535 90.2 128.5 -98.5 -10.5 94.6 44.8 47.0 182 182 A A ><> - 0 0 0 -4,-1.2 5,-3.2 -8,-0.3 3,-1.6 -0.229 54.2-147.4 -52.2 124.3 95.1 47.0 50.0 183 183 A L G > 5S+ 0 0 49 1,-0.3 3,-2.1 3,-0.2 35,-0.2 0.958 100.7 49.6 -59.0 -53.7 96.5 50.4 49.1 184 184 A E G 3 5S+ 0 0 68 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.443 111.3 54.8 -67.4 4.9 98.5 50.8 52.3 185 185 A K G < 5S- 0 0 116 -3,-1.6 -1,-0.3 2,-0.1 -2,-0.2 -0.001 127.9 -93.2-122.7 19.5 99.8 47.3 51.6 186 186 A G T < 5S+ 0 0 80 -3,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.541 84.1 133.7 80.1 7.7 101.1 48.0 48.1 187 187 A G S - 0 0 0 -2,-0.2 4,-3.4 -3,-0.1 5,-0.3 -0.250 60.8 -98.1 -73.6 168.6 89.5 49.0 47.0 191 191 A I H > S+ 0 0 0 -23,-1.7 4,-2.7 1,-0.2 -21,-0.2 0.953 127.4 45.4 -52.9 -53.0 86.6 48.8 44.6 192 192 A T H > S+ 0 0 0 -23,-2.5 4,-2.2 -24,-0.3 -1,-0.2 0.901 113.5 49.4 -60.1 -43.1 85.8 52.5 45.2 193 193 A E H > S+ 0 0 10 -24,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.907 112.7 47.1 -65.7 -38.4 89.4 53.5 44.9 194 194 A Q H X S+ 0 0 13 -4,-3.4 4,-2.0 2,-0.2 3,-0.4 0.884 107.3 58.0 -70.6 -33.7 89.8 51.5 41.6 195 195 A L H >X S+ 0 0 6 -4,-2.7 4,-1.1 -5,-0.3 3,-0.7 0.968 105.5 49.4 -58.2 -53.1 86.6 53.1 40.4 196 196 A L H 3< S+ 0 0 0 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.742 112.6 50.4 -56.0 -26.8 88.1 56.6 40.8 197 197 A N H 3< S+ 0 0 89 -4,-0.9 -1,-0.2 -3,-0.4 -2,-0.2 0.764 100.3 60.2 -82.8 -32.8 91.2 55.3 38.9 198 198 A A H << S- 0 0 13 -4,-2.0 -2,-0.2 -3,-0.7 -1,-0.2 0.763 86.2-159.4 -65.9 -31.0 89.4 53.9 35.9 199 199 A R < - 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0 0 50 -3,-0.7 12,-2.7 -4,-0.3 2,-0.4 -0.238 66.3-136.0 -54.6 137.3 38.4 -1.6 26.0 664 214 B T B -I 674 0N 61 10,-0.3 10,-0.3 11,-0.1 -42,-0.1 -0.822 20.2-104.7-104.5 140.7 35.4 -2.7 24.1 665 215 B A B -j 671 0O 6 8,-2.6 7,-2.3 5,-0.5 -1,-0.1 -0.200 14.6-159.3 -62.9 149.8 33.0 -0.4 22.3 666 216 B T S S- 0 0 58 5,-0.2 2,-0.3 6,-0.1 5,-0.1 0.195 75.8 -7.4-112.3 10.8 29.5 0.6 23.5 667 217 B A S > S+ 0 0 17 3,-0.1 3,-0.5 -33,-0.0 -33,-0.1 -0.932 86.6 78.7-176.3-164.3 28.1 1.7 20.1 668 218 B G G > S- 0 0 39 -2,-0.3 3,-1.6 -35,-0.2 -34,-0.0 0.143 97.7 -56.8 67.3 172.9 29.1 2.2 16.4 669 219 B E G 3 S+ 0 0 180 1,-0.3 -1,-0.2 2,-0.0 0, 0.0 0.426 138.9 51.4 -68.4 3.5 29.7 -0.4 13.7 670 220 B W G X S+ 0 0 89 -3,-0.5 3,-1.2 3,-0.1 -5,-0.5 -0.091 77.9 149.7-130.2 33.4 32.2 -2.0 16.0 671 221 B Q B < +j 665 0O 117 -3,-1.6 -5,-0.2 1,-0.2 3,-0.1 -0.169 68.3 18.7 -63.6 157.6 30.2 -2.3 19.2 672 222 B G T 3 S+ 0 0 47 -7,-2.3 2,-0.4 1,-0.2 -1,-0.2 0.366 106.0 105.9 62.9 -11.2 31.0 -5.1 21.6 673 223 B K S < S- 0 0 83 -3,-1.2 -8,-2.6 1,-0.1 -1,-0.2 -0.797 77.1-112.2-100.9 142.9 34.3 -5.4 19.8 674 224 B T B > -I 664 0N 30 -2,-0.4 4,-2.7 -10,-0.3 -10,-0.3 -0.252 25.1-111.8 -69.7 160.4 37.5 -4.2 21.5 675 225 B L H > S+ 0 0 0 -12,-2.7 4,-2.3 -14,-0.3 -13,-0.2 0.801 122.1 49.1 -63.4 -27.1 39.4 -1.1 20.2 676 226 B R H > S+ 0 0 87 -15,-2.0 4,-2.2 -13,-0.3 5,-0.2 0.902 109.3 49.4 -77.9 -43.4 42.2 -3.5 19.2 677 227 B E H > S+ 0 0 98 -16,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.886 115.3 46.6 -61.0 -38.6 39.8 -5.9 17.4 678 228 B Q H X S+ 0 0 8 -4,-2.7 4,-3.3 2,-0.2 5,-0.3 0.957 106.6 58.1 -67.2 -50.1 38.4 -2.9 15.6 679 229 B A H X>S+ 0 0 0 -4,-2.3 5,-2.4 2,-0.2 4,-0.8 0.921 112.5 38.9 -43.9 -60.3 41.9 -1.5 14.8 680 230 B E H ><5S+ 0 0 112 -4,-2.2 3,-2.1 1,-0.2 -1,-0.2 0.966 116.0 52.8 -55.2 -56.1 42.8 -4.7 12.9 681 231 B A H 3<5S+ 0 0 70 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.824 105.7 54.1 -48.7 -41.5 39.4 -5.0 11.4 682 232 B R H 3<5S- 0 0 58 -4,-3.3 -1,-0.3 -5,-0.1 -2,-0.2 0.630 130.9 -90.0 -72.6 -15.6 39.5 -1.4 10.1 683 233 B G T <<5S+ 0 0 25 -3,-2.1 -3,-0.2 -4,-0.8 -2,-0.2 0.457 77.6 141.4 121.6 3.7 42.7 -2.1 8.3 684 234 B Y < - 0 0 13 -5,-2.4 2,-0.5 -6,-0.2 -1,-0.3 -0.388 43.6-138.9 -77.3 156.1 45.5 -1.2 10.8 685 235 B Q E -c 705 0J 52 19,-3.2 21,-2.7 -2,-0.1 2,-0.2 -0.981 21.7-154.0-116.5 117.8 48.7 -3.2 11.2 686 236 B L E +c 706 0J 41 -2,-0.5 2,-0.3 19,-0.2 21,-0.2 -0.650 15.0 178.8 -91.3 153.1 49.7 -3.6 14.9 687 237 B V - 0 0 16 19,-1.6 21,-0.5 -2,-0.2 -2,-0.0 -0.884 13.0-176.2-157.1 122.0 53.2 -4.1 16.3 688 238 B S + 0 0 72 -2,-0.3 2,-0.3 19,-0.2 19,-0.1 0.471 66.4 33.6-100.9 -5.0 54.2 -4.5 19.9 689 239 B D S > S- 0 0 53 57,-0.1 4,-1.4 1,-0.1 57,-0.2 -0.884 81.1-102.2-142.1 178.4 58.0 -4.7 19.7 690 240 B A H > S+ 0 0 9 55,-3.4 4,-2.2 -2,-0.3 5,-0.2 0.883 112.3 61.7 -68.9 -41.7 61.1 -3.5 17.9 691 241 B A H > S+ 0 0 75 54,-0.2 4,-0.9 1,-0.2 3,-0.5 0.955 110.8 37.5 -48.3 -61.1 61.5 -6.7 15.9 692 242 B S H > S+ 0 0 36 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.770 110.1 61.6 -65.4 -31.1 58.2 -6.4 14.1 693 243 B L H >< S+ 0 0 3 -4,-1.4 3,-0.5 1,-0.2 -1,-0.2 0.895 105.7 48.6 -63.1 -37.8 58.5 -2.6 13.8 694 244 B N H 3< S+ 0 0 101 -4,-2.2 -1,-0.2 -3,-0.5 -2,-0.2 0.748 104.4 58.6 -74.0 -23.2 61.6 -3.2 11.7 695 245 B S H 3< S+ 0 0 84 -4,-0.9 2,-0.6 -5,-0.2 -1,-0.2 0.698 81.0 106.3 -77.6 -17.5 59.9 -5.8 9.5 696 246 B V << + 0 0 10 -4,-0.8 63,-0.1 -3,-0.5 3,-0.0 -0.501 38.1 168.7 -67.1 109.0 57.3 -3.1 8.6 697 247 B T + 0 0 92 -2,-0.6 2,-0.3 1,-0.0 -1,-0.2 0.341 62.2 51.0-100.6 1.0 58.1 -2.1 5.0 698 248 B E + 0 0 77 2,-0.0 2,-0.2 5,-0.0 61,-0.1 -0.988 45.7 168.6-140.7 151.5 54.9 -0.2 4.5 699 249 B A + 0 0 14 -2,-0.3 2,-0.3 60,-0.2 -47,-0.1 -0.701 34.2 125.6-162.2 97.0 52.9 2.5 6.3 700 250 B N B > S-K 703 0P 62 3,-1.6 3,-1.6 -49,-0.2 -2,-0.0 -0.869 70.3 -77.9-146.5-177.8 50.0 4.1 4.3 701 251 B Q T 3 S+ 0 0 72 1,-0.3 -109,-0.0 -2,-0.3 -1,-0.0 0.744 126.6 40.8 -61.9 -30.5 46.3 4.9 4.4 702 252 B Q T 3 S+ 0 0 142 1,-0.2 -1,-0.3 -18,-0.0 -51,-0.0 -0.076 128.2 33.0-109.2 34.1 45.1 1.4 3.6 703 253 B K B < S-K 700 0P 84 -3,-1.6 -3,-1.6 -18,-0.1 -1,-0.2 -0.197 83.4-176.9-177.4 58.1 47.7 -0.3 5.8 704 254 B P - 0 0 0 0, 0.0 -19,-3.2 0, 0.0 2,-0.5 -0.411 21.8-125.6 -69.2 151.9 48.2 2.2 8.8 705 255 B L E +bc 652 685J 0 -54,-2.9 -52,-1.9 -55,-0.2 2,-0.4 -0.846 25.8 178.1-104.4 130.9 50.8 1.4 11.4 706 256 B L E -bc 653 686J 0 -21,-2.7 -19,-1.6 -2,-0.5 2,-0.9 -0.916 5.9-172.3-132.2 102.2 50.0 1.3 15.1 707 257 B G E -b 654 0J 0 -54,-3.3 -52,-2.2 -2,-0.4 2,-1.0 -0.819 2.0-175.4-101.7 98.3 52.9 0.3 17.4 708 258 B L E +b 655 0J 7 -2,-0.9 -52,-0.3 -21,-0.5 -51,-0.1 -0.798 7.3 172.9 -95.0 100.3 51.7 -0.2 21.0 709 259 B F + 0 0 15 -54,-2.0 2,-0.3 -2,-1.0 -53,-0.2 0.459 64.7 12.3 -88.8 -1.8 54.9 -0.8 22.9 710 260 B A - 0 0 25 -55,-0.4 -52,-1.8 2,-0.2 -53,-1.4 -0.941 66.0-124.3-169.9 146.7 53.5 -0.8 26.4 711 261 B D S S+ 0 0 105 -2,-0.3 -52,-1.3 -53,-0.3 -51,-0.4 0.834 105.3 8.7 -66.1 -29.5 50.0 -0.9 28.0 712 262 B G S S- 0 0 26 1,-0.3 -55,-1.5 -54,-0.1 2,-0.3 0.043 123.8 -24.0-118.3-134.1 51.0 2.3 29.7 713 263 B N S S- 0 0 64 -57,-0.2 -1,-0.3 -114,-0.1 -114,-0.2 -0.626 70.6-111.3 -84.5 141.2 54.0 4.6 29.4 714 264 B M - 0 0 12 -116,-3.1 2,-0.1 -2,-0.3 -1,-0.1 -0.157 49.0 -75.4 -63.9 168.3 57.1 3.1 27.9 715 265 B P - 0 0 52 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.409 42.3-120.9 -69.4 141.9 60.2 2.6 30.2 716 266 B V - 0 0 21 -2,-0.1 23,-0.1 1,-0.1 72,-0.1 -0.605 23.0-123.4 -81.4 144.2 62.4 5.6 31.2 717 267 B R S S+ 0 0 45 -2,-0.2 22,-3.4 70,-0.2 2,-0.3 0.896 85.2 22.9 -52.8 -56.9 66.1 5.3 30.2 718 268 B W E -L 738 0Q 37 20,-0.3 2,-0.2 68,-0.2 73,-0.1 -0.748 68.7-144.6-112.4 170.6 67.9 5.7 33.6 719 269 B L E +L 737 0Q 66 18,-2.8 18,-1.8 -2,-0.3 -2,-0.0 -0.726 25.4 146.9-126.5 168.7 66.9 5.1 37.1 720 270 B G - 0 0 28 -2,-0.2 2,-0.2 16,-0.2 16,-0.1 -0.935 48.0 -66.9 172.3 168.1 67.7 6.8 40.4 721 271 B P - 0 0 69 0, 0.0 65,-0.3 0, 0.0 2,-0.1 -0.492 52.1-113.1 -74.8 144.6 66.5 7.9 43.9 722 272 B K - 0 0 101 -2,-0.2 62,-0.2 62,-0.1 61,-0.1 -0.440 44.8 -89.6 -72.7 150.5 63.7 10.5 44.1 723 273 B A - 0 0 1 60,-2.7 2,-0.2 59,-0.2 115,-0.2 -0.311 48.9-162.2 -62.8 146.8 64.8 13.8 45.7 724 274 B T E > -M 837 0R 60 113,-1.1 113,-2.7 -3,-0.1 3,-2.0 -0.713 32.6 -73.0-125.6 172.8 64.5 14.2 49.5 725 275 B Y E 3 S-M 836 0R 115 1,-0.3 111,-0.2 -2,-0.2 5,-0.1 -0.551 123.5 -4.3 -68.7 125.4 64.4 16.9 52.1 726 276 B H T >> S+ 0 0 30 109,-0.7 4,-3.3 -2,-0.4 3,-0.5 0.776 91.0 158.5 57.8 28.8 67.9 18.2 52.5 727 277 B G H <> + 0 0 4 -3,-2.0 4,-0.5 1,-0.3 112,-0.5 0.664 68.8 49.4 -56.3 -23.0 68.8 15.5 50.0 728 278 B N H 34 S+ 0 0 18 -4,-0.2 -1,-0.3 110,-0.2 110,-0.1 0.836 117.4 39.2 -85.4 -34.2 71.9 17.3 49.0 729 279 B I H <4 S+ 0 0 69 -3,-0.5 -2,-0.2 102,-0.2 -3,-0.1 0.823 125.3 33.3 -84.3 -35.3 73.1 17.9 52.5 730 280 B D H < S+ 0 0 111 -4,-3.3 -3,-0.2 -5,-0.1 -2,-0.1 0.742 112.9 56.2 -96.8 -25.1 72.2 14.5 54.1 731 281 B K S < S- 0 0 111 -4,-0.5 108,-0.1 -5,-0.5 3,-0.1 -0.783 84.9-105.4-113.7 153.1 72.6 12.1 51.2 732 282 B P - 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