==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-MAR-11 3RAR . COMPND 2 MOLECULE: LIPASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: CANDIDA RUGOSA; . AUTHOR P.GROCHULSKI,R.KAZLAUSKAS . 534 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18310.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 338 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 8.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 5.8 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 . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 28 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 69 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 132 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 3 1 3 1 3 2 2 2 1 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 1 2 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 PARALLEL BRIDGES PER LADDER . 2 2 1 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 0 0 0 0 0 0 0 0 1 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 A 0 0 105 0, 0.0 14,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 -54.7 99.9 38.5 -20.5 2 2 A P + 0 0 9 0, 0.0 12,-3.1 0, 0.0 2,-0.3 -0.351 360.0 179.1 -58.3 129.8 97.0 39.5 -22.8 3 3 A T E -A 13 0A 78 10,-0.2 2,-0.3 -2,-0.0 10,-0.2 -0.910 17.0-175.9-133.6 162.0 98.3 42.1 -25.2 4 4 A A E -A 12 0A 5 8,-1.9 8,-3.1 -2,-0.3 2,-0.7 -0.974 20.4-138.8-157.1 141.5 97.0 44.2 -28.0 5 5 A T E -A 11 0A 76 -2,-0.3 6,-0.3 190,-0.3 5,-0.1 -0.892 26.7-144.8-108.7 107.4 98.5 46.7 -30.5 6 6 A L > - 0 0 9 4,-2.3 3,-1.5 -2,-0.7 186,-0.1 0.067 31.9 -93.5 -60.5 175.0 96.2 49.7 -31.1 7 7 A A T 3 S+ 0 0 76 1,-0.3 -1,-0.1 2,-0.1 185,-0.1 0.637 123.7 57.0 -68.1 -15.7 95.8 51.5 -34.4 8 8 A N T 3 S- 0 0 95 2,-0.1 -1,-0.3 0, 0.0 3,-0.1 0.169 121.6-102.3-101.7 17.3 98.5 54.1 -33.4 9 9 A G S < S+ 0 0 47 -3,-1.5 -2,-0.1 1,-0.3 38,-0.0 0.127 77.3 137.9 87.5 -23.4 101.2 51.5 -32.8 10 10 A D - 0 0 12 -5,-0.1 -4,-2.3 39,-0.1 2,-0.5 -0.302 43.3-147.9 -58.8 138.8 100.8 51.6 -29.0 11 11 A T E -A 5 0A 50 -6,-0.3 39,-2.3 -3,-0.1 40,-0.3 -0.957 17.4-169.5-112.6 124.4 100.9 48.1 -27.4 12 12 A I E -A 4 0A 0 -8,-3.1 -8,-1.9 -2,-0.5 2,-0.4 -0.824 13.6-137.0-117.6 156.1 98.9 47.6 -24.2 13 13 A T E -Ab 3 52A 39 38,-2.1 40,-2.8 -2,-0.3 -10,-0.2 -0.896 19.5-169.5-113.2 138.8 98.6 44.9 -21.6 14 14 A G - 0 0 4 -12,-3.1 2,-0.5 -2,-0.4 9,-0.2 -0.222 27.5 -88.1-108.6-161.3 95.5 43.5 -20.1 15 15 A L E -C 22 0B 70 7,-3.5 7,-2.9 38,-0.3 2,-0.9 -0.960 23.8-142.4-119.5 126.5 94.4 41.2 -17.2 16 16 A N E +C 21 0B 78 -2,-0.5 5,-0.2 5,-0.2 3,-0.1 -0.775 24.1 170.7 -88.9 107.0 94.1 37.5 -17.5 17 17 A A - 0 0 43 3,-2.3 2,-2.5 -2,-0.9 4,-0.2 0.268 40.8-131.2 -97.7 9.4 91.1 36.5 -15.3 18 18 A I S S+ 0 0 118 2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.356 103.6 58.7 74.3 -61.9 91.1 32.9 -16.6 19 19 A I S S- 0 0 92 -2,-2.5 2,-0.3 1,-0.2 -1,-0.2 0.620 130.1 -12.2 -72.9 -10.1 87.4 32.8 -17.4 20 20 A N - 0 0 13 85,-0.2 -3,-2.3 -5,-0.0 2,-0.4 -0.957 69.3-110.4-175.8 166.1 88.2 35.8 -19.7 21 21 A E E -CD 16 104B 20 83,-2.2 83,-2.4 -2,-0.3 2,-0.4 -0.909 35.5-161.3-110.1 138.3 90.8 38.4 -20.7 22 22 A A E -CD 15 103B 6 -7,-2.9 -7,-3.5 -2,-0.4 2,-0.5 -0.950 24.4-170.0-130.5 146.7 90.2 42.0 -19.8 23 23 A F E - D 0 102B 0 79,-2.1 79,-2.2 -2,-0.4 3,-0.4 -0.867 30.1-178.7-129.4 92.3 91.5 45.4 -20.8 24 24 A L E +n 54 0C 14 29,-1.9 31,-0.7 -2,-0.5 77,-0.2 -0.727 50.4 17.2-103.0 146.1 90.0 47.9 -18.3 25 25 A G E + 0 0 12 -2,-0.3 -1,-0.2 1,-0.2 76,-0.2 0.711 67.0 166.2 75.5 24.1 90.3 51.6 -18.0 26 26 A I E - D 0 100B 0 74,-1.9 74,-3.0 -3,-0.4 2,-0.4 -0.588 35.0-129.9 -73.6 124.8 91.5 52.5 -21.5 27 27 A P E + D 0 99B 29 0, 0.0 72,-0.2 0, 0.0 3,-0.1 -0.607 30.4 173.9 -76.9 128.2 91.1 56.3 -22.0 28 28 A F + 0 0 6 70,-2.0 16,-1.2 -2,-0.4 2,-0.3 0.428 65.0 30.3-112.7 -0.6 89.4 57.2 -25.3 29 29 A A B S-O 43 0D 2 69,-0.9 -1,-0.1 14,-0.3 69,-0.1 -0.983 86.6 -94.7-152.2 159.7 89.1 60.9 -24.7 30 30 A E - 0 0 56 12,-2.6 12,-0.4 -2,-0.3 14,-0.1 -0.464 63.3 -80.3 -73.7 148.3 90.9 63.8 -23.1 31 31 A P - 0 0 37 0, 0.0 2,-3.5 0, 0.0 5,-0.2 -0.302 37.3-138.8 -52.6 111.9 89.6 64.7 -19.5 32 32 A P + 0 0 6 0, 0.0 6,-0.3 0, 0.0 2,-0.1 -0.151 64.4 124.7 -69.7 50.5 86.5 66.8 -20.2 33 33 A V > + 0 0 58 -2,-3.5 3,-2.6 3,-0.1 2,-0.1 -0.463 52.1 12.4-106.6 177.6 87.7 69.0 -17.3 34 34 A G G > S- 0 0 42 1,-0.3 3,-1.1 2,-0.2 0, 0.0 -0.369 137.5 -7.2 58.0-126.6 88.4 72.7 -16.8 35 35 A N G 3 S+ 0 0 117 1,-0.2 -1,-0.3 -2,-0.1 244,-0.1 0.430 127.6 73.7 -81.0 2.5 87.1 74.6 -19.8 36 36 A L G X + 0 0 62 -3,-2.6 3,-1.9 -5,-0.2 -1,-0.2 0.526 69.6 126.1 -89.8 -6.7 86.2 71.4 -21.6 37 37 A R T < S+ 0 0 13 -3,-1.1 -4,-0.1 1,-0.3 3,-0.1 -0.168 79.9 5.0 -51.2 142.7 83.3 70.9 -19.2 38 38 A F T 3 S+ 0 0 6 123,-0.5 -1,-0.3 -6,-0.3 2,-0.2 0.385 108.6 120.1 62.4 -4.7 79.9 70.3 -20.9 39 39 A K S < S- 0 0 66 -3,-1.9 -1,-0.2 1,-0.1 3,-0.1 -0.509 76.7 -79.9 -93.6 161.2 81.7 70.3 -24.3 40 40 A D - 0 0 72 -2,-0.2 -1,-0.1 133,-0.1 137,-0.1 -0.183 60.5 -99.1 -50.6 141.6 81.9 67.7 -27.0 41 41 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 -12,-0.0 -0.290 32.0-136.6 -66.7 154.1 84.5 65.0 -26.1 42 42 A V - 0 0 58 -12,-0.4 -12,-2.6 -3,-0.1 3,-0.1 -0.943 25.0-106.4-114.8 131.0 88.0 65.3 -27.6 43 43 A P B -O 29 0D 78 0, 0.0 -14,-0.3 0, 0.0 2,-0.1 -0.239 43.6-101.4 -54.5 138.6 89.8 62.2 -28.9 44 44 A Y - 0 0 81 -16,-1.2 -14,-0.0 1,-0.1 -15,-0.0 -0.396 37.9-178.2 -63.9 136.4 92.6 61.0 -26.7 45 45 A S + 0 0 98 -2,-0.1 -1,-0.1 -3,-0.1 -17,-0.0 0.723 45.9 100.8-107.4 -31.1 96.1 62.1 -28.0 46 46 A G S S- 0 0 31 1,-0.1 2,-0.3 2,-0.0 -2,-0.0 0.041 75.3-107.0 -53.8 164.0 98.5 60.6 -25.4 47 47 A S - 0 0 67 1,-0.1 -1,-0.1 2,-0.1 -2,-0.1 -0.685 22.6-170.5 -93.8 150.0 100.4 57.4 -26.0 48 48 A L > + 0 0 7 -2,-0.3 3,-2.4 3,-0.1 -1,-0.1 0.341 36.2 140.2-119.2 0.1 99.4 54.2 -24.2 49 49 A D T 3 S+ 0 0 99 1,-0.3 -37,-0.2 -37,-0.1 3,-0.1 -0.170 75.6 7.3 -49.6 130.1 102.5 52.1 -25.3 50 50 A G T 3 S+ 0 0 62 -39,-2.3 -1,-0.3 1,-0.2 2,-0.2 0.388 98.6 129.6 78.0 -3.7 103.7 49.9 -22.4 51 51 A Q < - 0 0 79 -3,-2.4 -38,-2.1 -40,-0.3 2,-0.3 -0.537 51.0-134.2 -87.5 151.2 100.8 50.7 -20.1 52 52 A K B -b 13 0A 157 -2,-0.2 2,-0.3 -40,-0.2 -38,-0.2 -0.792 11.1-166.3-102.9 145.6 98.7 48.2 -18.3 53 53 A F + 0 0 15 -40,-2.8 -29,-1.9 -2,-0.3 -38,-0.3 -0.716 35.2 136.6-132.4 81.6 94.9 48.2 -18.1 54 54 A T B +n 24 0C 62 -2,-0.3 2,-0.3 -31,-0.2 -29,-0.1 0.240 59.9 43.8-112.3 9.8 93.9 45.8 -15.4 55 55 A S S S- 0 0 79 -31,-0.7 -1,-0.1 -3,-0.1 -3,-0.0 -0.989 84.8 -94.8-156.4 148.4 91.2 47.7 -13.5 56 56 A Y - 0 0 71 -2,-0.3 3,-0.1 -32,-0.1 -32,-0.1 -0.285 40.1-129.7 -60.1 141.8 88.1 49.8 -14.1 57 57 A G - 0 0 22 1,-0.2 74,-0.2 40,-0.1 -32,-0.1 -0.251 42.2 -69.6 -83.3 178.5 88.7 53.6 -14.0 58 58 A P - 0 0 45 0, 0.0 35,-0.3 0, 0.0 41,-0.2 -0.321 50.5-116.8 -68.6 155.2 86.5 55.9 -12.0 59 59 A S B -p 93 0E 8 33,-2.5 35,-3.0 1,-0.2 70,-0.1 -0.417 39.0 -92.3 -82.0 166.1 82.9 56.5 -13.0 60 60 A a - 0 0 3 68,-0.4 35,-0.2 96,-0.3 68,-0.2 -0.284 65.4 -64.6 -73.2 167.2 81.9 60.0 -14.0 61 61 A M - 0 0 13 33,-0.4 97,-0.4 32,-0.1 2,-0.3 -0.238 58.9-141.3 -53.5 140.6 80.5 62.3 -11.3 62 62 A Q - 0 0 25 -3,-0.1 2,-0.4 20,-0.1 65,-0.2 -0.832 1.0-136.8-110.0 146.4 77.2 60.9 -9.9 63 63 A Q - 0 0 0 63,-2.4 63,-0.1 -2,-0.3 225,-0.1 -0.847 31.5-105.3-102.4 136.2 74.1 62.8 -8.9 64 64 A N > - 0 0 0 -2,-0.4 3,-2.5 1,-0.2 233,-0.1 -0.411 25.1-142.6 -58.1 119.3 72.2 62.0 -5.7 65 65 A P T 3 S+ 0 0 19 0, 0.0 232,-2.4 0, 0.0 233,-0.7 0.784 104.5 45.5 -55.3 -30.3 69.1 60.1 -6.9 66 66 A E T 3 S+ 0 0 41 231,-0.2 9,-0.2 8,-0.2 6,-0.1 0.241 87.6 137.5 -97.0 11.0 67.1 61.8 -4.1 67 67 A G < + 0 0 0 -3,-2.5 228,-2.9 227,-0.1 2,-0.3 -0.196 20.8 143.2 -56.4 150.4 68.7 65.1 -5.0 68 68 A T - 0 0 4 223,-1.6 225,-0.2 226,-0.3 4,-0.1 -0.912 62.6-109.2 179.3 156.9 66.4 68.2 -5.0 69 69 A Y S S+ 0 0 142 -2,-0.3 224,-0.1 2,-0.1 -1,-0.1 0.775 101.6 79.1 -70.1 -22.7 66.3 71.9 -4.1 70 70 A E S S- 0 0 102 -3,-0.1 2,-0.4 1,-0.0 -2,-0.2 -0.083 85.3-123.0 -71.1-179.7 64.0 70.8 -1.2 71 71 A E + 0 0 145 -4,-0.1 2,-0.2 4,-0.0 -2,-0.1 -0.968 44.4 141.4-134.5 116.6 65.5 69.3 2.0 72 72 A N > - 0 0 59 -2,-0.4 4,-1.8 -6,-0.1 5,-0.1 -0.834 58.1 -96.3-143.2-178.7 64.4 65.9 3.3 73 73 A L H > S+ 0 0 140 -2,-0.2 4,-3.3 2,-0.2 5,-0.2 0.935 115.2 53.7 -70.4 -49.9 65.6 62.7 4.9 74 74 A P H > S+ 0 0 57 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.913 112.7 46.6 -51.5 -45.0 66.1 60.5 1.8 75 75 A K H > S+ 0 0 8 1,-0.2 4,-2.3 -9,-0.2 -2,-0.2 0.935 114.2 46.3 -62.7 -48.8 68.3 63.2 0.3 76 76 A A H X S+ 0 0 52 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.860 113.5 51.1 -63.1 -36.4 70.3 63.6 3.5 77 77 A A H X S+ 0 0 52 -4,-3.3 4,-1.8 2,-0.2 -2,-0.2 0.956 112.3 42.6 -67.2 -53.3 70.6 59.9 3.9 78 78 A L H X S+ 0 0 56 -4,-2.6 4,-3.2 1,-0.2 5,-0.2 0.903 113.1 54.6 -60.0 -41.6 71.9 59.2 0.4 79 79 A D H X S+ 0 0 54 -4,-2.3 4,-0.9 -5,-0.3 -1,-0.2 0.890 105.5 52.7 -58.9 -41.9 74.2 62.2 0.6 80 80 A L H < S+ 0 0 128 -4,-1.7 4,-0.3 -5,-0.2 -1,-0.2 0.887 115.6 41.5 -61.3 -40.8 75.7 60.8 3.9 81 81 A V H >< S+ 0 0 73 -4,-1.8 3,-2.4 1,-0.2 6,-0.4 0.985 111.8 51.2 -71.1 -61.0 76.4 57.5 2.1 82 82 A M H 3< S+ 0 0 22 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.590 112.3 49.1 -55.1 -12.6 77.7 58.8 -1.2 83 83 A Q T 3< S+ 0 0 63 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.476 84.0 113.4-106.7 -3.9 80.1 61.1 0.5 84 84 A S S <> S- 0 0 36 -3,-2.4 4,-2.5 -4,-0.3 5,-0.2 -0.357 73.1-128.2 -67.4 146.5 81.6 58.5 2.9 85 85 A K H > S+ 0 0 161 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.819 111.6 58.5 -65.0 -28.2 85.2 57.5 2.3 86 86 A V H > S+ 0 0 109 2,-0.2 4,-2.3 1,-0.2 3,-0.4 0.937 108.8 43.6 -65.2 -46.3 84.1 53.9 2.3 87 87 A F H > S+ 0 0 68 -6,-0.4 4,-2.8 1,-0.2 -2,-0.2 0.915 113.0 49.6 -65.9 -44.8 81.7 54.7 -0.6 88 88 A E H < S+ 0 0 68 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.628 111.9 53.9 -70.5 -9.8 84.3 56.8 -2.5 89 89 A A H < S+ 0 0 72 -4,-0.6 -2,-0.2 -3,-0.4 -1,-0.2 0.910 115.4 33.4 -87.0 -51.5 86.7 53.9 -2.0 90 90 A V H < S+ 0 0 123 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.854 134.9 28.0 -73.2 -37.0 84.6 51.0 -3.4 91 91 A S S < S- 0 0 36 -4,-2.8 -1,-0.3 -5,-0.3 -2,-0.1 -0.685 80.7-172.6-129.2 79.6 82.9 53.2 -6.1 92 92 A P - 0 0 59 0, 0.0 -33,-2.5 0, 0.0 2,-0.3 -0.401 1.9-169.6 -73.3 147.7 85.2 56.1 -7.1 93 93 A S B +p 59 0E 40 -35,-0.3 2,-0.3 -5,-0.1 -33,-0.2 -0.965 10.4 163.1-136.3 152.2 84.0 58.9 -9.4 94 94 A S - 0 0 44 -35,-3.0 -33,-0.4 -2,-0.3 0, 0.0 -0.977 48.8-115.9-160.7 165.0 85.7 61.7 -11.2 95 95 A E S S+ 0 0 17 -2,-0.3 2,-1.3 -35,-0.2 3,-0.2 0.729 110.7 70.0 -79.0 -22.3 85.3 64.2 -14.0 96 96 A D + 0 0 81 1,-0.2 -1,-0.2 -65,-0.2 -66,-0.0 -0.793 67.8 118.5 -92.8 91.9 88.2 62.4 -15.7 97 97 A a + 0 0 0 -2,-1.3 2,-2.3 -40,-0.1 -1,-0.2 0.340 18.5 123.7-140.8 2.3 86.1 59.3 -16.4 98 98 A L + 0 0 2 -3,-0.2 -70,-2.0 -69,-0.1 -69,-0.9 -0.429 41.4 136.0 -75.5 74.1 86.0 58.8 -20.2 99 99 A T E -D 27 0B 14 -2,-2.3 56,-2.2 -72,-0.2 2,-0.3 -0.764 40.3-146.6-117.8 164.6 87.4 55.3 -20.4 100 100 A I E -DE 26 154B 0 -74,-3.0 -74,-1.9 -2,-0.3 2,-0.4 -0.954 6.4-148.7-132.1 150.6 86.4 52.2 -22.3 101 101 A N E - E 0 153B 0 52,-2.6 52,-1.9 -2,-0.3 2,-0.5 -0.958 6.1-168.0-123.8 139.1 86.6 48.4 -21.4 102 102 A V E +DE 23 152B 0 -79,-2.2 -79,-2.1 -2,-0.4 2,-0.4 -0.973 8.3 177.0-127.8 117.8 87.2 45.4 -23.6 103 103 A V E +DE 22 151B 5 48,-3.1 48,-2.6 -2,-0.5 -81,-0.2 -0.977 10.3 172.4-121.1 132.0 86.6 41.9 -22.3 104 104 A R E -D 21 0B 10 -83,-2.4 -83,-2.2 -2,-0.4 46,-0.1 -0.815 38.8 -79.0-133.4 171.7 87.0 38.8 -24.5 105 105 A P > - 0 0 6 0, 0.0 3,-1.8 0, 0.0 -85,-0.2 -0.384 62.5 -89.3 -68.8 149.0 87.0 35.0 -24.4 106 106 A P T 3 S+ 0 0 60 0, 0.0 3,-0.1 0, 0.0 -90,-0.0 -0.316 112.8 20.3 -60.5 139.6 90.3 33.5 -23.2 107 107 A G T 3 S+ 0 0 48 1,-0.3 2,-0.1 -3,-0.1 -87,-0.0 0.393 84.8 149.0 84.1 -5.4 92.8 32.8 -26.0 108 108 A T < - 0 0 15 -3,-1.8 -1,-0.3 1,-0.0 2,-0.3 -0.433 26.2-171.0 -63.8 133.1 91.1 35.3 -28.3 109 109 A K > - 0 0 158 88,-0.1 3,-1.9 -2,-0.1 4,-0.2 -0.814 32.0 -72.0-126.3 166.2 93.7 36.8 -30.7 110 110 A A T 3 S+ 0 0 74 -2,-0.3 85,-0.2 1,-0.3 -1,-0.1 -0.248 118.2 28.2 -55.1 139.1 93.9 39.6 -33.2 111 111 A G T 3 S+ 0 0 50 83,-1.2 -1,-0.3 87,-0.2 84,-0.1 0.370 78.5 122.1 89.7 -5.5 92.0 38.8 -36.4 112 112 A A < - 0 0 47 -3,-1.9 86,-0.1 82,-0.2 -2,-0.1 0.831 57.9-154.6 -56.9 -33.2 89.5 36.5 -34.7 113 113 A N + 0 0 82 81,-0.2 85,-0.3 85,-0.2 -1,-0.1 0.876 24.6 172.8 57.1 45.1 86.8 38.7 -36.0 114 114 A L E -f 198 0B 26 83,-2.9 85,-2.7 1,-0.1 88,-0.2 -0.473 40.2 -94.5 -80.2 152.1 84.3 37.8 -33.3 115 115 A P E - 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0 0 7 -2,-0.3 2,-0.3 20,-0.2 24,-0.1 -0.481 44.7-172.1 -70.3 136.2 79.1 61.8 -18.6 158 158 A V > + 0 0 0 -97,-0.4 3,-0.9 -2,-0.2 4,-0.3 -0.799 43.5 12.7-124.6 166.9 75.8 61.8 -16.8 159 159 A S T >> S- 0 0 0 -34,-3.5 4,-2.9 -2,-0.3 3,-1.1 -0.261 126.2 -18.1 66.1-154.0 73.7 64.4 -14.9 160 160 A S H 3> S+ 0 0 0 1,-0.3 4,-0.6 2,-0.2 -1,-0.2 0.800 136.7 62.5 -54.2 -29.5 74.6 68.1 -15.3 161 161 A W H <4 S+ 0 0 8 -3,-0.9 -123,-0.5 1,-0.2 -1,-0.3 0.856 120.6 18.1 -66.4 -35.9 78.0 67.1 -16.6 162 162 A G H <4 S+ 0 0 1 -3,-1.1 16,-2.5 -4,-0.3 15,-0.5 0.622 132.3 37.2-113.0 -15.3 76.7 65.3 -19.6 163 163 A F H < + 0 0 5 -4,-2.9 144,-0.6 14,-0.2 -3,-0.2 -0.043 68.3 145.6-131.0 36.5 73.1 66.6 -20.2 164 164 A L < + 0 0 9 -4,-0.6 12,-0.4 10,-0.1 13,-0.2 -0.482 26.4 177.4 -70.0 144.3 73.1 70.3 -19.3 165 165 A A + 0 0 9 90,-0.4 4,-0.3 -2,-0.1 3,-0.2 -0.600 18.2 101.0-133.2-166.3 70.7 72.1 -21.6 166 166 A G S > S- 0 0 0 84,-2.2 4,-2.3 -2,-0.2 5,-0.2 -0.458 81.1 -55.7 113.3 174.4 69.3 75.6 -22.1 167 167 A D H > S+ 0 0 86 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.915 131.0 50.2 -56.8 -47.8 69.7 78.6 -24.4 168 168 A E H > S+ 0 0 61 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.934 111.1 47.8 -58.5 -49.8 73.5 78.9 -23.7 169 169 A I H >>S+ 0 0 1 -4,-0.3 5,-2.1 1,-0.2 4,-1.4 0.912 112.8 49.5 -57.9 -45.2 74.2 75.2 -24.3 170 170 A K H ><5S+ 0 0 85 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.941 108.5 51.5 -60.5 -49.6 72.3 75.3 -27.6 171 171 A A H 3<5S+ 0 0 93 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.845 111.9 49.1 -57.2 -33.2 74.0 78.4 -28.8 172 172 A E H 3<5S- 0 0 72 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.736 107.1-126.1 -79.7 -22.7 77.3 76.7 -28.1 173 173 A G T <<5S+ 0 0 41 -4,-1.4 -3,-0.2 -3,-0.7 -133,-0.1 0.808 73.1 126.0 79.0 29.9 76.4 73.5 -29.9 174 174 A S > < + 0 0 7 -5,-2.1 3,-0.5 -6,-0.1 -4,-0.2 0.105 30.1 138.3-106.8 20.2 77.3 71.5 -26.7 175 175 A A T 3 + 0 0 3 -6,-0.3 -10,-0.1 1,-0.2 5,-0.1 -0.336 65.1 12.0 -70.0 147.5 74.0 69.7 -26.4 176 176 A N T 3> + 0 0 5 -12,-0.4 4,-1.8 131,-0.2 3,-0.3 0.889 66.5 167.8 55.1 50.3 73.8 66.0 -25.4 177 177 A A H <> S+ 0 0 2 -3,-0.5 4,-1.8 -15,-0.5 -20,-0.2 0.836 73.2 59.1 -59.9 -34.5 77.5 65.7 -24.3 178 178 A G H > S+ 0 0 0 -16,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.900 106.6 45.0 -63.0 -42.9 76.7 62.3 -22.7 179 179 A L H > S+ 0 0 0 -3,-0.3 4,-2.4 -17,-0.3 -1,-0.2 0.842 110.2 56.4 -68.9 -33.8 75.5 60.8 -26.0 180 180 A K H X S+ 0 0 19 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.840 102.6 54.8 -67.2 -33.0 78.5 62.3 -27.8 181 181 A D H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.925 110.0 47.2 -64.3 -43.4 80.9 60.5 -25.4 182 182 A Q H X S+ 0 0 1 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.926 109.6 53.3 -62.5 -45.0 79.1 57.2 -26.3 183 183 A R H X S+ 0 0 15 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.880 108.3 49.0 -58.9 -42.0 79.4 58.1 -30.0 184 184 A L H X S+ 0 0 23 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.882 107.4 57.3 -65.8 -36.3 83.2 58.7 -29.8 185 185 A G H X S+ 0 0 0 -4,-1.8 4,-1.6 1,-0.2 -2,-0.2 0.895 105.5 49.9 -59.6 -41.5 83.4 55.4 -27.9 186 186 A M H X S+ 0 0 3 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.879 109.4 50.3 -64.2 -40.3 81.8 53.6 -30.9 187 187 A Q H X S+ 0 0 55 -4,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.863 107.2 55.0 -67.6 -34.0 84.2 55.3 -33.3 188 188 A W H X S+ 0 0 31 -4,-2.1 4,-1.8 1,-0.2 5,-0.3 0.877 107.7 50.3 -64.4 -37.9 87.1 54.1 -31.1 189 189 A V H X S+ 0 0 1 -4,-1.6 4,-2.7 2,-0.2 5,-0.3 0.916 107.0 54.0 -66.5 -42.9 85.7 50.6 -31.4 190 190 A A H < S+ 0 0 16 -4,-2.2 4,-0.2 1,-0.2 -2,-0.2 0.895 115.8 38.8 -57.8 -42.3 85.6 50.9 -35.2 191 191 A D H < S+ 0 0 57 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.730 131.7 21.1 -83.6 -23.5 89.2 51.9 -35.4 192 192 A N H >< S+ 0 0 18 -4,-1.8 3,-1.5 -5,-0.2 4,-0.4 0.616 91.0 90.4-122.7 -16.1 90.7 49.6 -32.7 193 193 A I G >X>S+ 0 0 0 -4,-2.7 5,-1.9 -5,-0.3 3,-1.7 0.811 80.2 68.1 -55.8 -31.4 88.5 46.6 -32.0 194 194 A A G >45S+ 0 0 49 -5,-0.3 -83,-1.2 1,-0.3 3,-1.1 0.856 91.4 62.2 -56.8 -34.9 90.2 44.5 -34.6 195 195 A A G <45S+ 0 0 21 -3,-1.5 -190,-0.3 1,-0.3 -1,-0.3 0.702 104.7 47.5 -65.1 -20.1 93.3 44.5 -32.5 196 196 A F G <45S- 0 0 0 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.509 127.8 -93.4 -98.6 -6.9 91.4 42.6 -29.7 197 197 A G T <<5S+ 0 0 0 -3,-1.1 -83,-2.9 -4,-0.6 2,-0.2 0.396 84.2 128.3 110.1 -0.3 89.9 40.0 -32.0 198 198 A G E < -f 114 0B 0 -5,-1.9 -1,-0.4 -85,-0.3 -85,-0.2 -0.576 58.3-127.1 -91.2 153.7 86.6 41.7 -32.7 199 199 A D E > - 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0 0 3 -8,-0.3 -1,-0.2 -32,-0.1 -30,-0.2 -0.994 52.9-155.5-151.7 149.3 76.8 49.2 -35.7 235 235 A R S S+ 0 0 58 -32,-2.9 2,-0.3 -2,-0.3 -31,-0.2 0.425 79.6 1.6-104.2 -1.9 74.7 46.5 -37.5 236 236 A A E -h 204 0B 0 -33,-0.9 -31,-2.5 95,-0.2 2,-0.3 -0.979 59.5-140.6-173.7 165.6 72.0 46.1 -34.9 237 237 A G E -hi 205 333B 0 95,-1.3 97,-1.8 -2,-0.3 2,-0.5 -0.989 3.0-155.1-143.5 150.0 70.6 47.1 -31.5 238 238 A I E -hi 206 334B 0 -33,-2.4 -31,-1.6 -2,-0.3 2,-0.7 -0.982 13.1-163.1-125.2 118.4 69.0 45.6 -28.4 239 239 A M E -hi 207 335B 0 95,-3.5 97,-2.3 -2,-0.5 2,-0.9 -0.880 3.6-170.5-110.0 107.7 66.8 47.9 -26.3 240 240 A Q E S-hi 208 336B 0 -33,-2.3 -31,-3.0 -2,-0.7 -28,-0.3 -0.814 73.5 -23.9 -97.8 97.5 66.1 46.7 -22.8 241 241 A S S S+ 0 0 0 95,-2.2 -29,-0.3 -2,-0.9 -28,-0.3 0.999 115.4 71.7 66.0 75.2 63.4 48.9 -21.3 242 242 A G + 0 0 1 94,-0.4 -26,-0.2 -3,-0.3 173,-0.1 -0.265 38.7 165.4 150.6 120.1 63.5 52.2 -23.2 243 243 A A - 0 0 0 171,-0.6 -27,-0.2 1,-0.4 -26,-0.2 0.237 62.9 -0.7-116.4-121.8 62.6 53.6 -26.6 244 244 A M S S- 0 0 0 174,-0.2 -1,-0.4 171,-0.1 -30,-0.1 -0.450 70.8-120.8 -74.1 148.3 62.3 57.3 -27.7 245 245 A V - 0 0 2 -32,-0.2 2,-2.0 -2,-0.1 74,-0.4 -0.799 17.3-138.6 -89.2 123.9 62.9 60.0 -25.0 246 246 A P + 0 0 9 0, 0.0 288,-2.1 0, 0.0 2,-0.3 -0.469 53.6 140.0 -83.0 71.3 59.7 62.1 -24.7 247 247 A S - 0 0 2 -2,-2.0 72,-0.3 286,-0.3 3,-0.1 -0.872 51.1-122.5-124.6 152.1 61.5 65.4 -24.4 248 248 A D - 0 0 25 -2,-0.3 4,-0.1 1,-0.2 286,-0.1 -0.258 54.2 -70.8 -75.4 168.3 61.3 69.1 -25.5 249 249 A A > - 0 0 43 60,-0.2 3,-2.0 1,-0.1 6,-0.3 -0.081 50.3-103.5 -56.3 160.6 64.1 70.8 -27.5 250 250 A V T 3 S+ 0 0 2 60,-2.5 -84,-2.2 1,-0.3 61,-0.1 0.819 124.1 46.0 -59.7 -32.5 67.3 71.6 -25.7 251 251 A D T 3 S+ 0 0 56 59,-0.3 -1,-0.3 -86,-0.2 -84,-0.1 0.071 92.4 122.9 -99.3 25.8 66.4 75.2 -25.4 252 252 A G S <> S- 0 0 17 -3,-2.0 4,-1.6 -4,-0.1 5,-0.2 0.067 79.2 -85.2 -72.2-170.4 62.9 74.4 -24.3 253 253 A I H > S+ 0 0 86 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.941 124.3 37.2 -67.9 -52.4 61.2 75.5 -21.1 254 254 A Y H > S+ 0 0 14 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.810 111.2 61.7 -73.4 -27.3 62.4 72.9 -18.6 255 255 A G H > S+ 0 0 4 -6,-0.3 4,-1.6 1,-0.2 -90,-0.4 0.942 112.3 38.0 -61.0 -45.8 65.8 72.7 -20.2 256 256 A N H X S+ 0 0 23 -4,-1.6 4,-2.5 2,-0.2 5,-0.2 0.899 111.1 59.0 -72.2 -41.9 66.3 76.4 -19.3 257 257 A E H X S+ 0 0 93 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.934 109.7 44.3 -51.4 -50.8 64.6 76.2 -15.9 258 258 A I H X S+ 0 0 8 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.897 110.0 55.0 -62.7 -42.5 67.0 73.6 -14.7 259 259 A F H X S+ 0 0 0 -4,-1.6 4,-2.1 -5,-0.2 -1,-0.2 0.900 110.1 46.5 -59.4 -41.3 70.0 75.5 -16.1 260 260 A D H X S+ 0 0 64 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.921 111.7 50.7 -67.0 -43.8 69.1 78.6 -14.2 261 261 A L H X S+ 0 0 45 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.938 111.4 48.2 -58.7 -48.2 68.5 76.7 -11.0 262 262 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 1,-0.2 -1,-0.2 0.919 111.0 51.1 -58.3 -46.0 71.9 75.0 -11.3 263 263 A A H <>S+ 0 0 0 -4,-2.1 5,-3.8 -5,-0.2 6,-0.5 0.901 111.7 46.7 -59.5 -44.3 73.7 78.3 -12.0 264 264 A S H ><5S+ 0 0 66 -4,-2.5 3,-2.0 4,-0.3 5,-0.3 0.959 110.8 52.6 -62.4 -50.6 72.1 79.9 -8.9 265 265 A N H 3<5S+ 0 0 57 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.848 110.3 48.2 -52.9 -38.3 72.9 76.9 -6.8 266 266 A A T 3<5S- 0 0 13 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.514 122.1-107.9 -82.3 -5.3 76.6 77.2 -7.9 267 267 A G T < 5S+ 0 0 61 -3,-2.0 -3,-0.2 -4,-0.4 3,-0.2 0.773 90.4 114.7 84.0 28.2 76.6 80.9 -7.2 268 268 A b > < + 0 0 1 -5,-3.8 3,-1.6 -6,-0.2 -4,-0.3 0.158 32.9 110.8-113.4 14.8 76.6 81.9 -10.8 269 269 A G T 3 S+ 0 0 42 -6,-0.5 -5,-0.1 -5,-0.3 -1,-0.1 0.669 80.7 47.5 -64.6 -16.8 73.2 83.6 -10.8 270 270 A S T 3 S+ 0 0 122 -3,-0.2 2,-0.4 -7,-0.2 -1,-0.3 0.223 85.3 112.5-108.3 12.0 74.7 87.0 -11.3 271 271 A A < - 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