==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE 17-NOV-11 3VKJ . COMPND 2 MOLECULE: ISOPENTENYL-DIPHOSPHATE DELTA-ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SULFOLOBUS SHIBATAE; . AUTHOR H.NAKATANI,S.GODA,H.UNNO,T.NAGAI,T.YOSHIMURA,H.HEMMI . 1452 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49965.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1051 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 148 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 3.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 68 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 180 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 532 36.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 32 2.2 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 0 10 4 4 8 15 13 8 0 0 0 0 0 4 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 16 8 12 4 4 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 . 8 0 8 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 ANTIPARALLEL BRIDGES PER LADDER . 8 0 0 0 0 0 0 4 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 I 0 0 218 0, 0.0 3,-0.1 0, 0.0 4,-0.0 0.000 360.0 360.0 360.0 15.3 65.2 17.1 -6.3 2 5 A V + 0 0 127 1,-0.1 2,-0.3 2,-0.1 0, 0.0 0.751 360.0 66.3-113.4 -43.2 62.8 15.0 -8.2 3 6 A N S S- 0 0 142 1,-0.1 -1,-0.1 0, 0.0 2,-0.0 -0.645 88.5-108.1 -87.7 142.0 60.9 13.1 -5.5 4 7 A R - 0 0 184 -2,-0.3 2,-0.1 1,-0.1 -1,-0.1 -0.346 29.8-131.9 -63.3 147.7 58.6 14.9 -3.0 5 8 A K - 0 0 57 1,-0.2 -1,-0.1 2,-0.1 2,-0.0 -0.431 45.2 -70.2 -87.1 167.4 59.7 15.2 0.6 6 9 A V >> - 0 0 54 -2,-0.1 4,-2.6 1,-0.1 3,-0.5 -0.389 54.8-112.4 -53.6 143.9 57.5 14.3 3.5 7 10 A E H 3> S+ 0 0 44 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.799 112.3 50.1 -60.1 -39.4 54.8 16.9 3.6 8 11 A H H 3> S+ 0 0 49 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.887 113.0 46.9 -73.5 -31.4 55.8 18.6 6.9 9 12 A V H <> S+ 0 0 18 -3,-0.5 4,-3.0 2,-0.2 5,-0.3 0.941 110.9 52.4 -70.9 -45.4 59.5 18.9 5.8 10 13 A E H X S+ 0 0 33 -4,-2.6 4,-1.9 1,-0.2 5,-0.2 0.912 114.8 43.3 -51.5 -47.3 58.4 20.3 2.4 11 14 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.2 -2,-0.2 0.946 114.3 47.6 -70.3 -47.3 56.2 22.9 4.1 12 15 A A H < S+ 0 0 6 -4,-2.5 5,-0.3 1,-0.2 -2,-0.2 0.898 118.1 41.6 -62.6 -39.8 58.7 23.9 6.9 13 16 A A H < S+ 0 0 11 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.858 130.4 20.8 -76.2 -31.4 61.6 24.3 4.4 14 17 A F H < S+ 0 0 131 -4,-1.9 2,-0.2 -5,-0.3 -3,-0.2 0.520 105.7 73.3-124.9 -5.2 59.9 26.0 1.6 15 18 A E S < S- 0 0 82 -4,-2.6 2,-1.4 -5,-0.2 3,-0.3 -0.626 89.7 -96.5-103.3 170.2 56.7 27.8 2.8 16 19 A N S S+ 0 0 114 -2,-0.2 -4,-0.1 1,-0.2 -3,-0.1 -0.685 79.4 119.1 -88.6 87.3 56.4 31.0 4.9 17 20 A V + 0 0 0 -2,-1.4 204,-1.8 -5,-0.3 2,-0.9 0.338 32.2 109.2-128.4 -3.4 56.0 29.4 8.3 18 21 A D B S-A 220 0A 53 -3,-0.3 202,-0.2 1,-0.2 3,-0.2 -0.718 107.3 -17.7 -84.7 108.8 59.0 30.7 10.3 19 22 A G S > S+ 0 0 23 200,-2.6 3,-1.7 -2,-0.9 2,-0.4 0.665 87.9 176.1 70.3 17.8 57.6 33.3 12.8 20 23 A L T 3 S- 0 0 38 -3,-0.4 -1,-0.2 1,-0.3 204,-0.1 -0.325 73.8 -24.3 -63.1 108.7 54.3 33.6 10.9 21 24 A S T 3 S+ 0 0 84 -2,-0.4 -1,-0.3 1,-0.2 2,-0.2 0.717 123.9 98.1 64.0 21.0 52.1 35.9 12.9 22 25 A S < - 0 0 24 -3,-1.7 2,-0.3 196,-0.1 -1,-0.2 -0.720 56.1-148.4-135.3 177.4 54.0 34.9 16.0 23 26 A S - 0 0 49 -2,-0.2 228,-0.2 -3,-0.1 196,-0.2 -0.982 19.8-153.3-156.5 136.4 56.8 36.4 18.2 24 27 A T - 0 0 19 194,-0.4 228,-2.8 -2,-0.3 229,-0.4 0.585 39.3-133.8 -75.9 -20.2 59.6 35.1 20.5 25 28 A F S > S+ 0 0 21 226,-0.1 3,-1.6 227,-0.1 319,-0.2 0.522 70.7 126.2 67.2 10.3 59.4 38.4 22.5 26 29 A L G > + 0 0 0 1,-0.3 3,-1.5 2,-0.2 -1,-0.1 0.750 59.2 70.1 -70.1 -21.6 63.3 38.5 22.2 27 30 A N G 3 S+ 0 0 136 1,-0.3 -1,-0.3 3,-0.0 315,-0.0 0.689 91.6 59.8 -67.3 -17.6 63.0 41.9 20.8 28 31 A D G < S+ 0 0 35 -3,-1.6 313,-2.4 312,-0.1 2,-0.5 0.355 92.9 80.5 -86.4 1.7 62.0 43.1 24.4 29 32 A V E < -B 340 0B 0 -3,-1.5 2,-0.4 311,-0.2 311,-0.2 -0.957 59.9-173.7-110.8 126.9 65.3 41.8 25.8 30 33 A I E -B 339 0B 43 309,-2.8 309,-2.2 -2,-0.5 2,-0.5 -0.967 18.9-142.4-119.5 134.3 68.4 44.0 25.5 31 34 A L E -B 338 0B 3 -2,-0.4 1309,-0.4 307,-0.2 2,-0.4 -0.834 33.7-117.6 -91.3 128.6 71.9 42.8 26.6 32 35 A V - 0 0 0 305,-2.2 305,-0.2 -2,-0.5 2,-0.1 -0.585 26.4-124.8 -75.8 122.7 73.6 45.9 28.1 33 36 A H - 0 0 0 -2,-0.4 2,-0.6 1253,-0.2 1256,-0.3 -0.434 16.4-154.9 -68.0 137.7 76.6 46.9 26.1 34 37 A Q - 0 0 16 290,-2.8 292,-0.2 -2,-0.1 1254,-0.1 -0.932 3.8-165.5-116.9 103.5 79.9 47.2 28.1 35 38 A G S S+ 0 0 0 -2,-0.6 -1,-0.1 1252,-0.3 1211,-0.1 0.748 89.0 45.9 -68.6 -20.6 82.3 49.6 26.3 36 39 A F S S- 0 0 5 1,-0.1 -1,-0.3 1209,-0.1 1259,-0.1 -0.846 73.4-179.4-113.7 97.2 85.2 48.3 28.5 37 40 A P - 0 0 10 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.743 28.4-137.7 -72.6 -24.1 84.7 44.6 28.3 38 41 A G B S+c 1261 0C 26 1222,-0.6 1224,-0.7 1,-0.2 2,-0.3 0.575 73.7 73.9 82.9 6.0 87.7 43.6 30.6 39 42 A I S S- 0 0 8 1222,-0.2 1221,-2.1 284,-0.2 2,-0.3 -0.891 77.8-114.9-144.4 167.6 88.6 40.7 28.2 40 43 A S B > -D 1259 0D 3 -2,-0.3 3,-1.3 1219,-0.3 4,-0.4 -0.846 29.2-122.7-100.5 147.0 90.2 40.0 24.9 41 44 A F G > S+ 0 0 14 1217,-2.3 3,-1.4 -2,-0.3 1218,-0.1 0.879 112.3 58.4 -55.0 -37.5 88.1 38.3 22.1 42 45 A S G 3 S+ 0 0 81 1216,-0.3 -1,-0.3 1,-0.3 1217,-0.1 0.678 99.1 57.9 -74.4 -12.9 90.6 35.5 22.0 43 46 A E G < S+ 0 0 89 -3,-1.3 -1,-0.3 2,-0.1 -2,-0.2 0.557 74.4 118.0 -87.6 -6.4 90.0 34.6 25.6 44 47 A I < - 0 0 12 -3,-1.4 2,-0.6 -4,-0.4 285,-0.2 -0.413 50.3-158.5 -70.0 135.2 86.3 34.0 25.4 45 48 A N B +e 329 0E 77 283,-2.9 285,-0.6 -2,-0.1 -1,-0.1 -0.952 16.2 179.6-116.6 117.6 85.5 30.4 26.3 46 49 A T + 0 0 18 -2,-0.6 -1,-0.1 10,-0.2 283,-0.1 0.372 40.3 123.6 -99.5 5.4 82.2 29.0 24.9 47 50 A K + 0 0 108 10,-0.1 283,-0.4 11,-0.1 2,-0.3 -0.305 32.5 162.7 -67.1 148.7 82.6 25.5 26.4 48 51 A T E -F 55 0F 13 7,-2.0 7,-2.8 9,-0.2 2,-0.2 -0.959 37.0 -90.8-156.6 170.6 79.8 24.2 28.7 49 52 A K E -F 54 0F 133 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.614 23.6-176.8 -87.2 146.5 78.4 21.0 30.2 50 53 A F E > -F 53 0F 2 3,-2.5 3,-2.2 1,-0.3 -2,-0.0 -0.831 69.0 -63.5-136.7 91.9 75.6 18.9 28.6 51 54 A F T 3 S- 0 0 57 -2,-0.3 -1,-0.3 1,-0.3 97,-0.1 -0.310 119.2 -13.2 56.5-130.8 74.9 16.1 31.1 52 55 A R T 3 S+ 0 0 254 95,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.430 126.8 74.6 -83.6 7.2 78.1 14.1 31.4 53 56 A K E < S-F 50 0F 59 -3,-2.2 -3,-2.5 94,-0.1 2,-0.4 -0.775 72.8-129.6-114.5 154.4 79.8 15.6 28.3 54 57 A E E -F 49 0F 132 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.851 24.4-161.2 -96.0 143.8 81.5 18.9 27.5 55 58 A I E -F 48 0F 3 -7,-2.8 -7,-2.0 -2,-0.4 32,-0.2 -0.837 21.3-127.2-121.9 163.9 80.4 20.7 24.4 56 59 A S S S+ 0 0 53 30,-2.6 -10,-0.2 -2,-0.3 31,-0.1 0.699 89.9 17.9 -84.4 -24.8 82.1 23.4 22.5 57 60 A V S S- 0 0 6 29,-0.5 2,-1.7 2,-0.2 -9,-0.2 -0.965 81.6-111.6-148.1 146.7 79.4 26.0 22.3 58 61 A P S S+ 0 0 0 0, 0.0 232,-2.8 0, 0.0 2,-0.3 -0.256 85.4 97.8 -84.8 53.9 76.2 26.4 24.4 59 62 A V E -g 290 0G 3 -2,-1.7 2,-0.3 230,-0.2 -2,-0.2 -0.976 50.2-168.9-133.6 150.8 73.9 25.6 21.4 60 63 A M E -g 291 0G 6 230,-2.2 232,-2.1 -2,-0.3 2,-0.6 -0.964 25.5-125.6-134.3 156.3 72.2 22.4 20.3 61 64 A V E -gh 292 89G 1 27,-2.5 29,-3.3 -2,-0.3 232,-0.2 -0.881 37.3-143.3 -91.9 122.8 70.4 21.2 17.1 62 65 A T - 0 0 10 230,-2.6 30,-0.1 -2,-0.6 229,-0.0 -0.499 32.5 -69.5 -90.5 170.1 67.0 20.0 18.3 63 66 A G + 0 0 16 28,-0.2 29,-0.2 -2,-0.1 28,-0.2 -0.173 61.6 141.8 -65.8 138.2 65.1 17.1 16.9 64 67 A M - 0 0 54 26,-0.3 29,-0.3 1,-0.3 2,-0.2 0.578 50.7 -2.5-134.1 -52.8 63.6 17.2 13.4 65 68 A T + 0 0 11 27,-0.2 27,-2.0 6,-0.1 -1,-0.3 -0.687 43.7 126.1-147.8-169.4 63.7 14.1 11.3 66 69 A G + 0 0 11 -2,-0.2 30,-0.1 25,-0.1 41,-0.1 -0.510 39.8 97.8 127.3 151.7 64.6 10.6 10.3 67 70 A G S S+ 0 0 12 36,-0.4 2,-0.3 1,-0.3 37,-0.1 0.276 78.9 59.1 121.4 -6.4 62.7 7.5 9.1 68 71 A R S >> S- 0 0 143 35,-0.1 4,-2.3 38,-0.1 3,-0.6 -0.969 89.3-106.4-143.8 151.7 63.1 7.5 5.3 69 72 A N H 3> S+ 0 0 139 -2,-0.3 4,-1.7 1,-0.2 5,-0.1 0.880 119.7 49.5 -49.7 -45.1 66.4 7.4 3.2 70 73 A E H 3> S+ 0 0 66 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.846 111.6 50.9 -67.9 -30.8 66.2 11.1 2.1 71 74 A L H <> S+ 0 0 8 -3,-0.6 4,-2.8 2,-0.2 -2,-0.2 0.846 106.2 55.5 -72.4 -34.9 65.7 12.0 5.8 72 75 A G H X S+ 0 0 9 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.851 104.0 53.8 -62.0 -37.1 68.7 9.9 6.7 73 76 A R H X S+ 0 0 133 -4,-1.7 4,-1.6 -5,-0.2 -1,-0.2 0.866 109.2 47.3 -70.1 -33.7 70.8 11.9 4.3 74 77 A I H X S+ 0 0 4 -4,-1.1 4,-2.7 2,-0.2 5,-0.3 0.947 112.0 51.7 -70.6 -45.1 69.8 15.2 6.0 75 78 A N H X S+ 0 0 2 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.849 108.3 51.6 -54.4 -39.4 70.5 13.6 9.4 76 79 A K H X S+ 0 0 85 -4,-2.0 4,-2.5 2,-0.2 -1,-0.2 0.906 110.0 47.5 -68.1 -41.5 73.9 12.6 8.3 77 80 A I H X S+ 0 0 16 -4,-1.6 4,-1.9 2,-0.2 5,-0.2 0.937 114.8 46.5 -62.1 -47.8 74.9 16.1 7.1 78 81 A I H X S+ 0 0 1 -4,-2.7 4,-3.1 1,-0.2 5,-0.2 0.947 114.0 48.7 -63.5 -42.3 73.6 17.7 10.3 79 82 A A H X S+ 0 0 0 -4,-2.8 4,-2.5 -5,-0.3 -1,-0.2 0.907 109.2 50.9 -68.9 -37.8 75.4 15.1 12.5 80 83 A E H X S+ 0 0 55 -4,-2.5 4,-2.0 2,-0.2 -1,-0.2 0.903 114.2 44.8 -66.6 -35.1 78.8 15.4 10.7 81 84 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.927 112.0 51.4 -72.4 -42.5 78.7 19.1 11.1 82 85 A A H X>S+ 0 0 0 -4,-3.1 5,-2.5 -5,-0.2 4,-0.9 0.901 110.3 49.9 -57.1 -43.2 77.6 18.9 14.7 83 86 A E H ><5S+ 0 0 42 -4,-2.5 3,-0.8 -5,-0.2 -1,-0.2 0.951 109.4 51.1 -60.0 -45.8 80.5 16.5 15.4 84 87 A K H 3<5S+ 0 0 131 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.858 116.9 40.1 -60.5 -40.0 83.0 18.8 13.8 85 88 A F H 3<5S- 0 0 34 -4,-2.0 -1,-0.2 2,-0.1 -2,-0.2 0.429 109.5-121.1 -87.9 -5.0 81.7 21.8 15.8 86 89 A G T <<5 + 0 0 13 -4,-0.9 -30,-2.6 -3,-0.8 -29,-0.5 0.854 63.4 141.2 68.4 35.8 81.3 19.9 19.1 87 90 A I < - 0 0 3 -5,-2.5 -1,-0.2 -32,-0.2 -27,-0.2 -0.905 53.0-110.2-113.0 140.9 77.6 20.6 19.4 88 91 A P - 0 0 0 0, 0.0 -27,-2.5 0, 0.0 2,-0.4 -0.275 29.6-157.0 -64.0 147.2 74.8 18.3 20.6 89 92 A M E -hi 61 119G 2 29,-2.3 31,-2.1 -29,-0.2 2,-0.3 -0.978 6.5-157.6-129.5 127.9 72.2 17.0 18.2 90 93 A G E - i 0 120G 4 -29,-3.3 -26,-0.3 -2,-0.4 2,-0.2 -0.694 16.9-139.7 -87.5 145.3 68.7 15.7 18.8 91 94 A V - 0 0 0 29,-2.7 -28,-0.2 -2,-0.3 -25,-0.1 -0.639 25.0-100.4 -92.3 170.6 67.0 13.4 16.2 92 95 A G - 0 0 2 -27,-2.0 -27,-0.2 -29,-0.2 30,-0.2 -0.199 68.1 -47.4 -77.1 173.4 63.3 13.6 15.1 93 96 A S - 0 0 44 -29,-0.3 3,-0.4 1,-0.2 30,-0.2 -0.178 47.1-157.0 -45.1 130.7 60.7 11.3 16.5 94 97 A Q >> + 0 0 0 28,-2.9 4,-2.2 1,-0.2 3,-0.8 0.346 62.8 109.8 -98.8 11.3 61.9 7.7 16.4 95 98 A R H 3> S+ 0 0 113 1,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.892 76.8 52.2 -50.5 -47.1 58.4 6.2 16.4 96 99 A V H 3> S+ 0 0 43 -3,-0.4 4,-2.2 1,-0.2 7,-0.3 0.828 110.5 49.4 -63.1 -34.7 58.7 5.0 12.7 97 100 A A H <4 S+ 0 0 1 -3,-0.8 -1,-0.2 6,-0.2 7,-0.2 0.819 108.4 51.4 -74.1 -32.1 62.0 3.3 13.5 98 101 A I H < S+ 0 0 39 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.908 117.2 41.5 -61.4 -40.8 60.5 1.6 16.5 99 102 A E H < S+ 0 0 102 -4,-2.4 2,-0.4 -5,-0.2 -2,-0.2 0.818 123.1 34.9 -78.8 -34.2 57.7 0.4 14.2 100 103 A K >< - 0 0 107 -4,-2.2 3,-2.1 -5,-0.2 4,-0.4 -0.952 60.4-152.8-134.0 115.5 59.8 -0.6 11.1 101 104 A A G > S+ 0 0 73 -2,-0.4 3,-1.6 1,-0.3 4,-0.4 0.814 96.7 63.2 -52.8 -34.5 63.4 -2.0 11.1 102 105 A E G 3 S+ 0 0 149 1,-0.3 -1,-0.3 2,-0.2 4,-0.2 0.641 97.4 57.6 -65.8 -20.7 64.1 -0.4 7.6 103 106 A A G < S+ 0 0 6 -3,-2.1 3,-0.4 -7,-0.3 -36,-0.4 0.528 86.4 82.1 -86.8 -9.0 63.7 3.1 9.2 104 107 A R S X> S+ 0 0 73 -3,-1.6 4,-2.8 -4,-0.4 3,-2.1 0.886 79.9 61.0 -65.3 -41.0 66.4 2.5 11.8 105 108 A E H 3> S+ 0 0 94 -4,-0.4 4,-2.4 1,-0.3 -1,-0.2 0.850 94.3 63.0 -59.4 -32.2 69.4 3.3 9.6 106 109 A S H 34 S+ 0 0 8 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.2 0.603 114.6 34.8 -75.1 -8.2 68.3 6.9 8.9 107 110 A F H X4 S+ 0 0 0 -3,-2.1 3,-1.8 -4,-0.3 4,-0.5 0.775 114.3 55.2 -99.8 -45.5 68.6 7.5 12.7 108 111 A A H >X S+ 0 0 20 -4,-2.8 4,-1.5 1,-0.3 3,-1.1 0.762 91.5 72.8 -62.7 -29.7 71.7 5.3 13.4 109 112 A I H 3X S+ 0 0 23 -4,-2.4 4,-2.0 1,-0.3 5,-0.3 0.820 88.4 66.5 -52.7 -34.1 73.8 7.1 10.7 110 113 A V H <> S+ 0 0 0 -3,-1.8 4,-1.4 1,-0.2 -1,-0.3 0.929 103.1 42.0 -54.1 -46.9 73.9 10.0 13.2 111 114 A R H <4 S+ 0 0 18 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.833 110.0 59.2 -78.3 -27.1 76.0 8.1 15.7 112 115 A K H < S+ 0 0 133 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.885 116.4 31.2 -61.7 -41.9 78.2 6.6 13.0 113 116 A V H < S+ 0 0 36 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.576 126.6 45.7 -95.9 -11.1 79.4 10.0 11.7 114 117 A A < + 0 0 0 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.1 -0.564 62.9 156.2-130.9 71.7 79.2 11.7 15.2 115 118 A P S S+ 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.669 72.1 38.6 -75.0 -14.5 80.7 9.3 17.7 116 119 A T S S+ 0 0 84 2,-0.1 3,-0.1 -63,-0.0 -2,-0.1 0.832 91.7 83.3-107.1 -36.2 81.6 11.9 20.3 117 120 A I S S- 0 0 6 1,-0.1 2,-0.2 -38,-0.1 -34,-0.1 -0.162 88.7 -90.2 -65.4 160.6 78.9 14.6 20.7 118 121 A P - 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0 0 0 54,-2.7 -18,-0.3 -2,-0.5 -19,-0.2 0.784 14.4-176.9 -55.4 -46.8 27.9 43.2 27.9 579 218 B S - 0 0 14 -24,-0.2 -20,-2.2 53,-0.2 -22,-1.2 0.848 26.0-177.7 38.0 61.1 27.4 43.9 24.2 580 219 B G > - 0 0 0 54,-2.4 3,-0.7 -22,-0.2 -21,-0.2 -0.193 29.9 -80.6 -77.6 174.6 30.6 46.0 24.2 581 220 B Q B 3 S+f 614 0R 15 32,-2.1 34,-1.8 -23,-0.3 -1,-0.2 -0.319 99.9 66.9 -70.7 158.8 32.3 48.0 21.5 582 221 B G T 3 S+ 0 0 13 1,-0.4 -194,-0.3 -25,-0.2 -1,-0.2 0.174 94.1 59.6 117.0 -18.3 34.4 46.1 18.9 583 222 B G S < S+ 0 0 1 -3,-0.7 -200,-2.6 1,-0.4 -1,-0.4 0.102 107.8 3.7-109.7-137.5 31.7 44.2 17.2 584 223 B T B S-R 382 0K 19 -202,-0.2 2,-0.9 -201,-0.1 -1,-0.4 -0.274 70.8-145.2 -55.4 127.5 28.7 45.6 15.4 585 224 B N > + 0 0 7 -204,-2.0 4,-2.0 1,-0.2 -1,-0.1 -0.805 21.4 177.8-104.4 97.2 29.0 49.4 15.5 586 225 B W H > S+ 0 0 64 -2,-0.9 4,-2.4 -30,-0.3 -1,-0.2 0.799 82.7 58.5 -73.8 -27.1 25.5 50.8 15.8 587 226 B I H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.926 108.6 48.5 -60.9 -41.4 26.9 54.4 15.9 588 227 B A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.873 108.3 53.6 -65.9 -40.4 28.4 53.5 12.5 589 228 B I H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.936 112.0 43.5 -61.1 -46.9 25.1 52.1 11.3 590 229 B E H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.890 109.5 58.0 -70.3 -33.7 23.2 55.3 12.2 591 230 B M H X S+ 0 0 20 -4,-2.6 4,-2.6 2,-0.2 -2,-0.2 0.935 108.1 47.7 -53.6 -46.1 26.1 57.4 10.7 592 231 B I H X S+ 0 0 20 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.916 110.3 50.1 -66.6 -44.5 25.4 55.5 7.4 593 232 B R H X S+ 0 0 27 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.896 112.0 49.2 -55.8 -38.0 21.7 56.2 7.6 594 233 B D H ><>S+ 0 0 0 -4,-2.7 5,-2.8 2,-0.2 3,-0.6 0.928 109.7 51.7 -69.9 -38.4 22.5 59.9 8.3 595 234 B I H ><5S+ 0 0 103 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.925 106.4 53.7 -59.6 -47.8 24.9 59.9 5.2 596 235 B R H 3<5S+ 0 0 93 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.737 112.6 44.9 -61.1 -23.3 22.1 58.4 3.0 597 236 B R T <<5S- 0 0 116 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.377 112.1-116.6 -98.5 -0.8 19.8 61.3 4.1 598 237 B G T < 5 + 0 0 73 -3,-1.7 2,-0.4 -4,-0.4 -3,-0.2 0.779 60.3 161.3 63.5 31.3 22.4 64.0 3.6 599 238 B N > < - 0 0 42 -5,-2.8 3,-2.2 -6,-0.2 -1,-0.2 -0.708 43.1-142.6 -87.9 125.3 22.1 64.6 7.4 600 239 B W T >> S+ 0 0 78 -2,-0.4 3,-1.5 1,-0.3 4,-0.9 0.696 91.4 82.2 -67.7 -17.1 25.0 66.5 9.1 601 240 B K H 3> S+ 0 0 31 1,-0.3 4,-2.9 2,-0.2 -1,-0.3 0.750 75.5 76.5 -57.1 -18.8 24.7 64.2 12.2 602 241 B A H <> S+ 0 0 11 -3,-2.2 4,-2.0 1,-0.2 -1,-0.3 0.899 92.2 48.4 -58.5 -38.5 26.8 61.8 10.2 603 242 B E H <> S+ 0 0 109 -3,-1.5 4,-1.0 -4,-0.2 -1,-0.2 0.848 111.9 50.4 -71.3 -35.4 30.0 63.8 10.8 604 243 B S H >X S+ 0 0 0 -4,-0.9 3,-0.8 2,-0.2 4,-0.8 0.944 108.0 52.2 -64.5 -46.4 29.1 64.0 14.5 605 244 B A H >< S+ 0 0 0 -4,-2.9 3,-1.2 1,-0.3 -2,-0.2 0.889 103.1 61.1 -53.7 -40.9 28.6 60.2 14.6 606 245 B K H >< S+ 0 0 141 -4,-2.0 3,-1.4 1,-0.3 -1,-0.3 0.890 98.1 55.2 -53.5 -38.7 32.0 59.8 13.0 607 246 B N H << S+ 0 0 58 -4,-1.0 3,-0.3 -3,-0.8 -1,-0.3 0.727 111.2 46.7 -70.7 -15.7 33.6 61.5 16.0 608 247 B F T X< S+ 0 0 0 -3,-1.2 3,-2.3 -4,-0.8 -1,-0.3 0.227 73.3 112.8-108.0 13.2 31.9 58.9 18.3 609 248 B L T < S+ 0 0 12 -3,-1.4 -21,-0.2 1,-0.3 -1,-0.2 0.833 85.0 42.8 -61.4 -26.9 32.8 55.7 16.3 610 249 B D T 3 S+ 0 0 97 -3,-0.3 -1,-0.3 -4,-0.2 2,-0.2 0.083 87.8 128.0-101.9 22.3 35.1 54.5 19.1 611 250 B W < + 0 0 12 -3,-2.3 2,-0.2 2,-0.1 -24,-0.1 -0.543 45.3 49.7 -76.8 138.6 32.6 55.5 21.9 612 251 B G S S- 0 0 4 147,-0.4 -53,-0.2 -2,-0.2 -54,-0.1 -0.546 91.1 -61.7 126.9 171.0 31.8 52.8 24.5 613 252 B V - 0 0 0 -55,-3.0 -32,-2.1 -2,-0.2 -53,-0.1 -0.858 56.8-119.1 -89.0 124.5 33.3 50.2 26.9 614 253 B P B > -f 581 0R 3 0, 0.0 4,-2.6 0, 0.0 3,-0.4 -0.309 26.9-111.3 -60.4 142.6 35.3 47.6 24.9 615 254 B T H > S+ 0 0 0 -34,-1.8 4,-2.7 1,-0.2 5,-0.2 0.875 115.4 50.1 -43.1 -49.6 33.8 44.1 25.3 616 255 B A H > S+ 0 0 0 -228,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.895 113.4 45.9 -65.2 -38.0 36.8 42.7 27.3 617 256 B A H > S+ 0 0 0 -229,-0.4 4,-3.1 -3,-0.4 -1,-0.2 0.887 111.0 52.9 -72.1 -28.7 36.8 45.7 29.7 618 257 B S H X S+ 0 0 0 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.936 106.8 52.4 -73.5 -37.7 33.0 45.4 30.1 619 258 B I H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.3 0.937 114.1 44.1 -57.1 -52.6 33.3 41.7 31.0 620 259 B M H X S+ 0 0 2 -4,-1.9 4,-2.5 -5,-0.2 5,-0.2 0.936 113.6 50.3 -58.4 -44.6 35.9 42.7 33.7 621 260 B E H X S+ 0 0 0 -4,-3.1 4,-2.1 2,-0.2 5,-0.2 0.883 114.7 42.2 -64.4 -39.8 33.8 45.7 34.9 622 261 B V H X S+ 0 0 0 -4,-2.9 4,-2.9 -62,-0.2 7,-0.2 0.946 116.0 47.7 -76.0 -44.5 30.5 43.7 35.3 623 262 B R H < S+ 0 0 17 -4,-2.4 -2,-0.2 -5,-0.3 -1,-0.2 0.922 116.7 44.5 -66.6 -34.3 32.2 40.6 36.9 624 263 B Y H < S+ 0 0 54 -4,-2.5 -1,-0.2 -5,-0.3 -2,-0.2 0.916 119.9 38.4 -74.7 -40.8 34.2 42.8 39.3 625 264 B S H < S+ 0 0 22 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.782 130.8 29.8 -83.1 -26.2 31.3 45.1 40.3 626 265 B V >< + 0 0 2 -4,-2.9 3,-2.2 -5,-0.2 -1,-0.3 -0.664 69.9 174.3-132.2 80.6 28.7 42.4 40.4 627 266 B P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 77.6 51.9 -66.4 -22.5 30.5 39.1 41.3 628 267 B D T 3 S+ 0 0 94 2,-0.1 -5,-0.1 0, 0.0 -54,-0.0 0.305 85.7 125.1 -92.5 8.7 27.3 37.0 41.5 629 268 B S < - 0 0 5 -3,-2.2 2,-0.6 -7,-0.2 -54,-0.2 -0.227 65.0-129.6 -71.3 154.4 26.1 38.0 38.1 630 269 B F E -b 575 0O 34 -56,-2.2 -54,-2.3 21,-0.0 2,-0.5 -0.943 41.7-164.9 -95.2 123.2 25.1 35.7 35.3 631 270 B L E -b 576 0O 0 -2,-0.6 21,-3.2 -56,-0.2 22,-1.5 -0.961 23.8-161.6-128.9 118.5 27.2 37.4 32.5 632 271 B V E -bc 577 653O 1 -56,-3.0 -54,-2.7 -2,-0.5 2,-0.7 -0.897 17.5-148.5 -92.3 127.3 27.0 37.0 28.7 633 272 B G E + c 0 654O 0 20,-3.0 22,-2.3 -2,-0.5 2,-0.3 -0.902 38.7 148.5 -96.5 110.4 30.3 38.3 27.1 634 273 B S + 0 0 3 -2,-0.7 -54,-2.4 20,-0.2 22,-0.1 -0.923 13.9 91.8-146.4 165.6 29.2 39.7 23.7 635 274 B G S S+ 0 0 13 20,-0.5 -20,-0.2 -56,-0.3 -55,-0.1 0.616 102.8 6.3 109.2 96.4 30.2 42.5 21.2 636 275 B G S S+ 0 0 7 1,-0.3 2,-0.8 -54,-0.1 -248,-0.1 0.705 76.3 155.0 80.5 19.0 32.6 41.4 18.5 637 276 B I + 0 0 0 18,-0.4 -1,-0.3 1,-0.2 20,-0.2 -0.733 7.7 154.9 -78.0 113.4 32.8 37.7 19.4 638 277 B R + 0 0 55 -2,-0.8 2,-0.3 1,-0.1 -1,-0.2 0.408 53.4 30.3-127.1 -1.6 33.9 36.3 16.0 639 278 B S S > S- 0 0 4 39,-0.0 4,-1.9 1,-0.0 -1,-0.1 -0.964 80.7-106.7-148.0 165.8 35.7 33.0 16.7 640 279 B G H > S+ 0 0 0 -2,-0.3 4,-2.2 37,-0.2 5,-0.1 0.724 121.7 58.4 -65.4 -23.1 35.6 30.2 19.3 641 280 B L H > S+ 0 0 12 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.916 104.3 47.8 -72.9 -41.8 38.9 31.7 20.5 642 281 B D H > S+ 0 0 28 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.896 112.4 51.9 -59.0 -41.6 37.2 35.1 21.2 643 282 B A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.921 109.5 48.0 -61.2 -47.3 34.4 33.0 23.0 644 283 B A H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 5,-0.2 0.894 111.0 51.4 -62.9 -36.9 37.0 31.2 25.1 645 284 B K H X S+ 0 0 23 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.920 108.2 51.9 -64.6 -44.7 38.7 34.5 26.0 646 285 B A H X>S+ 0 0 0 -4,-2.5 5,-2.5 2,-0.2 4,-0.8 0.909 113.9 43.9 -57.3 -44.9 35.3 36.1 27.1 647 286 B I H ><5S+ 0 0 0 -4,-2.1 3,-1.0 3,-0.2 -2,-0.2 0.944 113.1 49.4 -67.6 -47.1 34.6 33.1 29.4 648 287 B A H 3<5S+ 0 0 0 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.909 108.2 56.5 -60.8 -34.2 38.1 32.9 30.9 649 288 B L H 3<5S- 0 0 0 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.727 137.1 -73.6 -68.6 -25.9 37.9 36.7 31.5 650 289 B G T <<5S+ 0 0 5 -3,-1.0 -3,-0.2 -4,-0.8 -2,-0.1 0.339 90.1 122.1 151.7 -6.9 34.8 36.4 33.6 651 290 B A < - 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