==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-APR-04 1VFU . COMPND 2 MOLECULE: NEOPULLULANASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOACTINOMYCES VULGARIS; . AUTHOR A.OHTAKI,M.MIZUNO,T.TONOZUKA,Y.SAKANO,S.KAMITORI . 1170 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 44767.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 817 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 64 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 189 16.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 0.9 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 . 3 0.3 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 . 125 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 146 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 226 19.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 17 1.5 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 7 2 2 2 1 0 1 3 4 1 2 0 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 3 5 5 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 PARALLEL BRIDGES PER LADDER . 14 6 7 6 2 2 3 1 2 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 . 3 2 0 2 1 4 0 1 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 1 A M 0 0 52 0, 0.0 2,-0.8 0, 0.0 87,-0.0 0.000 360.0 360.0 360.0 126.1 21.3 34.7 22.2 2 2 A L > - 0 0 62 1,-0.2 3,-0.7 3,-0.1 28,-0.4 -0.281 360.0-178.2 -51.2 94.0 24.7 35.0 24.0 3 3 A L G > S+ 0 0 46 -2,-0.8 3,-1.6 1,-0.2 -1,-0.2 0.703 75.3 69.5 -73.7 -18.9 24.4 32.0 26.4 4 4 A E G 3 S+ 0 0 37 1,-0.3 -1,-0.2 647,-0.1 -2,-0.1 0.870 98.8 53.2 -63.5 -33.9 27.8 32.8 28.0 5 5 A A G < S+ 0 0 4 -3,-0.7 2,-0.4 2,-0.0 -1,-0.3 0.213 88.2 100.1 -85.9 14.0 26.1 35.9 29.4 6 6 A I < - 0 0 12 -3,-1.6 2,-0.3 23,-0.2 23,-0.3 -0.866 55.9-165.6-104.6 135.8 23.2 33.9 31.0 7 7 A F B +A 28 0A 23 21,-3.8 21,-1.9 -2,-0.4 2,-0.2 -0.901 23.7 133.1-132.1 154.5 23.3 33.2 34.8 8 8 A H - 0 0 10 -2,-0.3 2,-0.3 19,-0.2 19,-0.1 -0.860 15.8-170.7 178.2 150.7 21.9 31.2 37.7 9 9 A E - 0 0 29 17,-0.3 2,-4.8 -2,-0.2 5,-0.2 -0.952 37.8-115.5-153.2 128.7 22.9 29.2 40.7 10 10 A A S S+ 0 0 29 -2,-0.3 2,-0.3 3,-0.1 5,-0.1 -0.105 91.6 41.4 -61.5 52.2 20.8 27.0 43.0 11 11 A K S >> S+ 0 0 70 -2,-4.8 3,-2.4 5,-0.1 4,-0.5 -0.992 87.5 21.9-175.2-178.3 21.6 29.4 45.9 12 12 A G T 34 S- 0 0 20 -2,-0.3 3,-0.3 1,-0.3 393,-0.0 -0.145 121.5 -2.7 47.9-117.1 22.2 32.7 47.5 13 13 A S T 34 S+ 0 0 13 1,-0.2 -1,-0.3 391,-0.1 3,-0.1 0.217 138.8 48.7 -90.9 13.6 20.6 35.6 45.7 14 14 A Y T <4 S+ 0 0 23 -3,-2.4 12,-2.1 -5,-0.2 -2,-0.2 0.453 117.8 26.9-129.5 -5.5 19.3 33.4 42.9 15 15 A A E < S+B 25 0A 1 -4,-0.5 10,-0.2 -3,-0.3 -1,-0.2 -0.603 72.5 133.2-162.8 93.3 17.7 30.5 44.7 16 16 A Y E -B 24 0A 14 8,-0.9 8,-3.0 -5,-0.2 2,-0.3 -0.952 50.1-109.6-139.2 156.5 16.2 30.8 48.2 17 17 A P E -B 23 0A 5 0, 0.0 105,-0.5 0, 0.0 6,-0.2 -0.678 11.8-163.2 -88.8 142.5 12.9 29.8 49.9 18 18 A I S S- 0 0 39 4,-0.9 2,-0.3 -2,-0.3 5,-0.1 0.338 83.1 -5.5-102.3 5.8 10.4 32.4 50.9 19 19 A S S S- 0 0 22 3,-0.9 103,-0.1 0, 0.0 -1,-0.1 -0.916 94.6 -77.9-174.3-176.1 8.7 29.9 53.2 20 20 A E S S+ 0 0 76 -2,-0.3 96,-0.2 1,-0.2 98,-0.1 0.395 128.2 27.9 -85.1 8.4 9.1 26.1 53.9 21 21 A T S S+ 0 0 55 1,-0.1 54,-2.9 97,-0.1 2,-0.4 0.459 107.7 75.0-138.4 -15.5 7.3 25.1 50.7 22 22 A Q E - C 0 74A 56 52,-0.2 -4,-0.9 54,-0.1 -3,-0.9 -0.826 59.0-161.1-106.3 144.0 7.9 27.9 48.2 23 23 A L E -BC 17 73A 0 50,-2.2 50,-2.3 -2,-0.4 2,-0.2 -0.960 7.5-146.1-134.1 121.7 11.1 28.6 46.4 24 24 A R E -BC 16 72A 45 -8,-3.0 -8,-0.9 -2,-0.4 2,-0.4 -0.551 16.0-173.3 -81.6 140.0 12.3 31.7 44.7 25 25 A V E -BC 15 71A 2 46,-1.2 46,-1.9 -2,-0.2 2,-0.3 -0.991 4.7-174.8-139.1 127.8 14.4 31.6 41.6 26 26 A R E - C 0 70A 7 -12,-2.1 2,-0.3 -2,-0.4 -17,-0.3 -0.913 4.8-179.2-118.2 148.2 16.1 34.5 39.8 27 27 A L E - C 0 69A 0 42,-1.9 42,-2.5 -2,-0.3 2,-0.3 -0.991 6.7-160.4-146.1 144.8 18.0 34.2 36.5 28 28 A R E +AC 7 68A 35 -21,-1.9 -21,-3.8 -2,-0.3 2,-0.3 -0.903 15.1 159.7-130.7 161.7 19.8 36.8 34.4 29 29 A A E - C 0 67A 0 38,-1.2 38,-2.3 -2,-0.3 -23,-0.2 -0.944 51.9 -52.8-163.3 170.6 21.0 37.3 30.9 30 30 A K E > - C 0 66A 63 -28,-0.4 2,-0.8 -2,-0.3 4,-0.8 -0.103 66.2 -95.2 -53.6 149.9 22.0 40.2 28.6 31 31 A K T 4 S+ 0 0 114 34,-1.9 -1,-0.2 1,-0.2 35,-0.1 -0.601 113.3 14.0 -72.3 108.0 19.5 43.0 28.2 32 32 A G T 4 S+ 0 0 46 -2,-0.8 -1,-0.2 2,-0.3 -2,-0.1 -0.431 101.6 92.5 125.0 -55.7 17.6 42.0 25.0 33 33 A D T 4 S+ 0 0 22 55,-0.1 2,-0.4 2,-0.1 -2,-0.1 0.780 82.8 52.4 -39.6 -47.5 18.7 38.4 24.6 34 34 A V < + 0 0 3 -4,-0.8 -2,-0.3 1,-0.2 54,-0.2 -0.829 46.9 162.8-106.3 139.4 15.8 36.8 26.5 35 35 A V S S+ 0 0 76 52,-2.6 2,-0.4 1,-0.4 53,-0.2 0.758 73.9 22.8-110.6 -53.8 12.1 37.4 26.0 36 36 A R E +E 87 0B 85 51,-0.7 51,-3.3 22,-0.1 -1,-0.4 -0.944 59.8 178.6-120.0 142.1 10.4 34.6 27.7 37 37 A C E +E 86 0B 1 -2,-0.4 20,-1.7 20,-0.3 2,-0.4 -0.831 7.2 178.2-144.7 99.7 11.8 32.5 30.5 38 38 A E E -EF 85 56B 30 47,-1.7 47,-1.2 -2,-0.3 2,-0.6 -0.854 20.7-137.5-107.8 145.2 9.7 29.7 32.0 39 39 A V E -E 84 0B 0 16,-2.9 2,-0.5 -2,-0.4 45,-0.2 -0.870 12.3-164.5-105.2 122.6 10.8 27.4 34.7 40 40 A L E +E 83 0B 12 43,-2.5 43,-3.2 -2,-0.6 2,-0.2 -0.905 24.2 158.6-104.6 125.9 9.9 23.7 34.5 41 41 A Y E +EG 82 53B 23 12,-1.5 12,-3.6 -2,-0.5 2,-0.2 -0.737 19.5 176.4-137.1-176.0 10.3 21.7 37.7 42 42 A A E -E 81 0B 12 39,-1.4 39,-1.7 10,-0.2 10,-0.1 -0.874 50.1 -67.8 177.3 154.8 9.2 18.6 39.7 43 43 A D > - 0 0 37 -2,-0.2 3,-1.0 37,-0.2 37,-0.2 -0.321 51.1-123.2 -55.3 135.9 10.0 16.8 43.0 44 44 A R T 3 S+ 0 0 27 1,-0.3 -1,-0.1 70,-0.1 70,-0.0 0.929 109.4 40.8 -47.6 -62.1 13.6 15.5 42.8 45 45 A Y T 3 S+ 0 0 56 827,-0.1 -1,-0.3 828,-0.1 -2,-0.1 0.638 88.4 131.6 -65.7 -12.4 12.9 11.9 43.5 46 46 A A < - 0 0 14 -3,-1.0 4,-0.1 1,-0.1 828,-0.0 -0.039 69.6 -97.5 -42.9 140.4 9.8 12.1 41.2 47 47 A S - 0 0 67 1,-0.1 3,-0.5 2,-0.1 -1,-0.1 -0.378 24.6-127.7 -65.6 136.3 9.6 9.3 38.7 48 48 A P S S+ 0 0 116 0, 0.0 2,-1.7 0, 0.0 -1,-0.1 0.859 105.1 64.4 -51.5 -41.9 10.9 10.1 35.2 49 49 A E S S+ 0 0 187 2,-0.0 2,-0.2 0, 0.0 -2,-0.1 -0.257 93.0 87.8 -81.0 49.7 7.7 8.9 33.5 50 50 A E S S- 0 0 119 -2,-1.7 2,-0.3 -3,-0.5 -4,-0.0 -0.736 82.6 -85.2-134.4-178.5 5.7 11.6 35.2 51 51 A E - 0 0 136 -2,-0.2 2,-0.2 1,-0.0 -2,-0.0 -0.743 30.8-137.1-101.4 145.9 4.8 15.3 34.5 52 52 A L - 0 0 34 -2,-0.3 -10,-0.2 -10,-0.1 2,-0.2 -0.526 20.9-119.9 -91.4 161.1 6.8 18.4 35.3 53 53 A A B -G 41 0B 33 -12,-3.6 -12,-1.5 -2,-0.2 2,-0.3 -0.567 24.0-142.2 -97.8 164.4 5.3 21.6 36.7 54 54 A H + 0 0 100 -14,-0.2 2,-0.2 -2,-0.2 -14,-0.2 -0.781 21.5 167.7-124.7 169.7 5.4 25.0 35.1 55 55 A A - 0 0 20 -2,-0.3 -16,-2.9 -16,-0.1 2,-0.6 -0.681 31.6-126.8 178.5 122.4 5.8 28.6 36.2 56 56 A L B -F 38 0B 118 -18,-0.2 2,-0.9 -2,-0.2 16,-0.2 -0.700 22.0-139.2 -84.7 117.6 6.4 31.8 34.2 57 57 A A - 0 0 5 -20,-1.7 -20,-0.3 -2,-0.6 14,-0.3 -0.647 23.0-139.2 -76.9 105.6 9.5 33.7 35.4 58 58 A G E -D 70 0A 37 12,-1.9 12,-3.1 -2,-0.9 2,-1.0 -0.432 17.8-110.5 -72.7 138.7 8.5 37.3 35.3 59 59 A K E -D 69 0A 109 10,-0.3 10,-0.3 1,-0.2 -1,-0.1 -0.538 39.3-179.3 -65.9 99.1 10.9 40.0 34.1 60 60 A A E - 0 0 2 8,-1.4 2,-0.3 -2,-1.0 -1,-0.2 0.711 52.7 -39.2 -78.8 -23.2 11.5 41.7 37.5 61 61 A G E -D 68 0A 11 7,-1.3 7,-3.5 445,-0.1 2,-0.3 -0.963 43.7-128.4 173.5 171.7 13.9 44.4 36.3 62 62 A S E -D 67 0A 28 -2,-0.3 5,-0.2 5,-0.2 337,-0.2 -0.954 15.2-173.2-148.7 124.4 16.8 45.6 34.2 63 63 A D - 0 0 4 3,-0.7 333,-0.1 -2,-0.3 334,-0.1 0.052 59.4 -59.8 -93.3-152.9 20.0 47.4 35.0 64 64 A E S S+ 0 0 100 1,-0.2 3,-0.1 329,-0.1 332,-0.0 0.381 129.5 5.7 -79.2 8.5 22.5 48.8 32.6 65 65 A R S S+ 0 0 71 1,-0.3 -34,-1.9 -36,-0.1 2,-0.3 0.408 116.5 61.4-160.0 -18.8 23.4 45.4 31.0 66 66 A F E -C 30 0A 23 -36,-0.3 -3,-0.7 -35,-0.1 2,-0.4 -0.776 56.2-143.7-122.0 166.8 21.1 42.6 32.3 67 67 A D E -CD 29 62A 12 -38,-2.3 -38,-1.2 -2,-0.3 2,-0.5 -0.982 23.2-147.3-122.3 133.5 17.5 41.6 32.4 68 68 A Y E -CD 28 61A 12 -7,-3.5 -8,-1.4 -2,-0.4 -7,-1.3 -0.902 11.0-167.8-110.1 134.8 16.3 39.9 35.5 69 69 A F E -CD 27 59A 3 -42,-2.5 -42,-1.9 -2,-0.5 2,-0.4 -0.928 5.2-173.9-118.6 143.9 13.6 37.2 35.6 70 70 A E E +CD 26 58A 24 -12,-3.1 -12,-1.9 -2,-0.4 2,-0.3 -0.996 7.1 168.7-142.5 134.5 11.9 35.9 38.7 71 71 A A E -C 25 0A 6 -46,-1.9 -46,-1.2 -2,-0.4 2,-0.5 -1.000 27.6-127.6-146.9 144.8 9.4 33.1 39.3 72 72 A L E -C 24 0A 48 -2,-0.3 2,-0.5 -16,-0.2 -48,-0.2 -0.791 18.7-154.1 -98.0 130.7 8.0 31.2 42.3 73 73 A L E -C 23 0A 0 -50,-2.3 -50,-2.2 -2,-0.5 2,-0.6 -0.889 9.5-140.6-106.0 126.5 8.1 27.4 42.5 74 74 A E E -C 22 0A 105 -2,-0.5 2,-0.5 -52,-0.2 -52,-0.2 -0.760 19.4-177.0 -87.9 121.2 5.5 25.5 44.5 75 75 A C - 0 0 6 -54,-2.9 5,-0.1 -2,-0.6 -2,-0.0 -0.816 12.1-176.1-121.3 89.5 7.1 22.6 46.3 76 76 A S S S+ 0 0 110 -2,-0.5 2,-0.3 2,-0.1 -1,-0.1 0.833 85.6 44.2 -53.0 -33.6 4.5 20.6 48.3 77 77 A T S S- 0 0 32 2,-0.3 38,-0.0 -3,-0.1 0, 0.0 -0.677 99.5-118.4-100.6 163.8 7.5 18.5 49.5 78 78 A K S S+ 0 0 28 -2,-0.3 38,-0.8 -35,-0.0 2,-0.3 0.430 92.0 85.5 -86.1 6.8 10.5 20.4 50.6 79 79 A R + 0 0 10 36,-0.2 -2,-0.3 37,-0.1 2,-0.3 -0.801 55.4 156.0-105.4 145.9 12.6 18.7 47.9 80 80 A V E - H 0 113B 2 33,-0.7 33,-2.2 -2,-0.3 2,-0.3 -0.987 24.0-168.2-167.1 157.1 12.7 20.0 44.3 81 81 A K E +EH 42 112B 47 -39,-1.7 -39,-1.4 -2,-0.3 2,-0.3 -0.847 18.7 176.2-138.0 170.0 14.7 20.1 41.0 82 82 A Y E -EH 41 111B 1 29,-1.9 29,-1.8 -2,-0.3 2,-0.3 -0.917 19.8-153.0-178.6 150.7 14.2 22.3 37.9 83 83 A V E -E 40 0B 7 -43,-3.2 -43,-2.5 -2,-0.3 14,-0.2 -0.933 23.4-124.7-130.1 153.7 15.3 23.3 34.4 84 84 A F E -EI 39 96B 2 12,-3.0 12,-1.1 -2,-0.3 2,-0.2 -0.540 7.1-156.7 -96.8 165.6 14.9 26.6 32.5 85 85 A L E -EI 38 95B 13 -47,-1.2 -47,-1.7 10,-0.2 2,-0.5 -0.747 16.9-172.3-142.2 87.5 13.4 27.3 29.1 86 86 A L E -E 37 0B 1 8,-1.2 8,-0.5 -2,-0.2 2,-0.3 -0.729 3.2-163.5 -91.2 124.7 14.8 30.6 27.7 87 87 A T E -E 36 0B 21 -51,-3.3 -52,-2.6 -2,-0.5 -51,-0.7 -0.768 5.8-152.2-105.5 150.7 13.3 32.0 24.5 88 88 A G > - 0 0 4 -2,-0.3 3,-1.2 -54,-0.2 -54,-0.1 -0.409 41.3 -75.7-111.8-172.1 14.8 34.7 22.3 89 89 A P T 3 S+ 0 0 84 0, 0.0 -55,-0.1 0, 0.0 -56,-0.0 0.648 130.4 46.9 -57.4 -17.3 13.7 37.4 19.8 90 90 A Q T 3 S- 0 0 150 2,-0.1 3,-0.1 3,-0.0 -2,-0.0 -0.302 116.2-106.8-122.5 47.7 13.0 34.7 17.2 91 91 A G S < S+ 0 0 65 -3,-1.2 2,-1.2 1,-0.2 -4,-0.0 0.643 72.2 143.8 37.2 25.2 11.1 32.1 19.3 92 92 A E - 0 0 68 2,-0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.695 35.6-161.0 -95.4 85.8 14.2 29.9 19.4 93 93 A A - 0 0 48 -2,-1.2 2,-0.3 -6,-0.2 -6,-0.2 0.075 9.8-169.8 -57.4 173.0 14.0 28.4 22.9 94 94 A V - 0 0 24 -8,-0.5 -8,-1.2 2,-0.0 2,-0.5 -0.949 20.3-122.4-160.7 153.3 16.9 26.8 24.7 95 95 A Y E -IJ 85 102B 56 7,-1.8 7,-2.0 -2,-0.3 2,-0.5 -0.926 20.8-161.1-110.8 133.0 17.1 24.7 27.9 96 96 A F E +IJ 84 101B 15 -12,-1.1 -12,-3.0 -2,-0.5 2,-0.3 -0.946 25.7 141.1-116.0 125.1 19.3 25.8 30.8 97 97 A G E > - J 0 100B 1 3,-1.2 3,-1.9 -2,-0.5 12,-0.1 -0.942 65.2 -75.0-153.2 174.2 20.4 23.5 33.5 98 98 A E T 3 S+ 0 0 38 -2,-0.3 11,-0.2 1,-0.3 3,-0.1 0.622 126.4 49.5 -48.7 -14.8 23.1 22.3 35.9 99 99 A T T 3 S- 0 0 61 9,-1.2 2,-0.3 1,-0.4 -1,-0.3 0.666 118.0 -91.5-102.5 -18.0 24.8 20.6 32.9 100 100 A G E < -J 97 0B 8 -3,-1.9 -3,-1.2 8,-0.9 2,-0.4 -0.879 58.8 -38.6 137.3-170.2 24.8 23.4 30.3 101 101 A F E +J 96 0B 29 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.793 61.5 156.5 -96.8 133.3 22.7 24.8 27.5 102 102 A S E -J 95 0B 17 -7,-2.0 -7,-1.8 -2,-0.4 6,-0.1 -0.996 47.2-130.8-153.3 150.3 20.9 22.3 25.2 103 103 A A S S+ 0 0 80 -2,-0.3 2,-0.7 -9,-0.2 -1,-0.1 0.883 94.5 69.7 -67.5 -40.0 17.9 22.1 22.9 104 104 A E S >> S- 0 0 110 1,-0.1 4,-1.1 -9,-0.1 3,-0.5 -0.733 84.9-133.0 -89.1 116.3 16.6 18.9 24.5 105 105 A R H >> S+ 0 0 115 -2,-0.7 3,-0.8 1,-0.3 4,-0.8 0.771 105.9 48.1 -27.7 -53.6 15.3 19.3 28.0 106 106 A S H >4 S+ 0 0 89 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.950 105.7 54.0 -59.6 -55.5 17.2 16.3 29.2 107 107 A K H <4 S+ 0 0 130 -3,-0.5 -1,-0.3 1,-0.3 -2,-0.2 0.637 102.2 65.8 -57.4 -10.8 20.6 17.2 27.6 108 108 A A H << S- 0 0 0 -4,-1.1 -9,-1.2 -3,-0.8 -8,-0.9 0.834 96.4-144.3 -81.4 -33.7 20.1 20.5 29.5 109 109 A G << - 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l 0 192C 0 55,-3.2 57,-1.4 -2,-0.4 3,-0.1 -0.927 21.7-163.2-117.6 126.0 20.5 60.0 66.9 137 137 A F >> - 0 0 7 -2,-0.5 3,-2.7 55,-0.2 4,-0.6 -0.792 22.1-153.9-101.4 85.1 23.9 61.5 67.7 138 138 A P H >> S+ 0 0 3 0, 0.0 3,-0.8 0, 0.0 4,-0.7 0.689 86.4 56.6 -27.3 -49.3 23.3 61.8 71.5 139 139 A E H 34 S+ 0 0 2 1,-0.2 31,-1.3 2,-0.1 29,-0.1 0.774 114.8 36.0 -64.8 -29.6 25.7 64.7 72.0 140 140 A R H <4 S+ 0 0 15 -3,-2.7 332,-2.8 29,-0.1 -1,-0.2 0.354 103.8 71.8-108.1 7.5 24.0 67.0 69.5 141 141 A F H << S- 0 0 0 -3,-0.8 2,-0.3 -4,-0.6 -2,-0.1 0.967 106.4 -26.1 -86.1 -69.2 20.3 66.2 69.9 142 142 A A < - 0 0 4 -4,-0.7 29,-2.2 29,-0.3 2,-0.7 -0.977 44.1-144.6-154.1 136.8 19.0 67.6 73.2 143 143 A N + 0 0 45 -2,-0.3 27,-0.1 27,-0.3 29,-0.1 -0.895 26.8 163.2-102.9 108.6 20.6 68.4 76.6 144 144 A G S S+ 0 0 24 -2,-0.7 -1,-0.1 1,-0.2 26,-0.1 0.512 70.9 40.2-103.4 -5.4 18.1 67.7 79.3 145 145 A D > - 0 0 55 24,-0.3 3,-0.8 1,-0.0 4,-0.3 -0.705 59.2-173.5-147.1 89.6 20.5 67.7 82.3 146 146 A P T 3 S+ 0 0 98 0, 0.0 3,-0.1 0, 0.0 -1,-0.0 0.431 77.8 74.8 -62.2 -2.5 23.2 70.4 82.3 147 147 A S T 3 S+ 0 0 91 1,-0.2 68,-0.0 22,-0.0 22,-0.0 0.956 91.6 52.0 -76.8 -49.1 24.9 68.9 85.3 148 148 A N S < S+ 0 0 33 -3,-0.8 -1,-0.2 21,-0.1 21,-0.1 0.553 83.2 126.6 -63.5 -8.6 26.5 66.0 83.4 149 149 A D - 0 0 46 -4,-0.3 3,-0.1 -3,-0.1 67,-0.1 -0.138 63.4-119.6 -53.0 142.6 28.0 68.4 80.8 150 150 A P > - 0 0 19 0, 0.0 3,-1.0 0, 0.0 -1,-0.1 -0.416 47.5 -74.7 -77.7 163.2 31.7 68.0 80.3 151 151 A P T 3 S+ 0 0 124 0, 0.0 3,-0.2 0, 0.0 0, 0.0 -0.052 114.6 14.9 -54.5 161.0 33.9 71.1 81.0 152 152 A G T 3 S+ 0 0 72 1,-0.2 2,-1.6 -3,-0.1 15,-0.2 0.719 78.0 178.8 44.2 29.4 33.9 74.1 78.7 153 153 A T < - 0 0 18 -3,-1.0 -1,-0.2 13,-0.1 3,-0.1 -0.427 29.4-127.4 -64.5 89.6 30.7 72.8 77.0 154 154 A E - 0 0 74 -2,-1.6 -1,-0.1 -3,-0.2 6,-0.0 0.159 35.2 -80.3 -35.5 150.9 30.2 75.6 74.4 155 155 A Q - 0 0 161 1,-0.1 2,-1.3 -3,-0.0 -1,-0.1 -0.263 38.4-116.8 -64.9 143.9 26.8 77.2 74.3 156 156 A W + 0 0 82 -3,-0.1 2,-0.3 12,-0.1 -1,-0.1 -0.630 55.5 146.6 -84.1 87.4 23.8 75.6 72.5 157 157 A A > - 0 0 38 -2,-1.3 3,-1.8 1,-0.1 316,-0.0 -0.902 59.2-129.1-127.3 153.8 22.9 78.0 69.6 158 158 A K T 3 S+ 0 0 89 -2,-0.3 -1,-0.1 1,-0.3 315,-0.1 0.551 112.0 63.0 -71.8 -5.2 21.6 77.8 66.1 159 159 A D T 3 S+ 0 0 131 2,-0.0 -1,-0.3 0, 0.0 -3,-0.0 0.412 79.6 116.7 -97.6 -0.6 24.5 80.0 65.2 160 160 A A < - 0 0 14 -3,-1.8 310,-0.0 311,-0.1 -4,-0.0 -0.303 40.5-177.0 -69.0 153.0 27.0 77.4 66.3 161 161 A R - 0 0 139 309,-0.1 306,-0.1 308,-0.0 -1,-0.1 -0.529 25.2-152.2-149.9 67.7 29.4 75.9 63.7 162 162 A P - 0 0 8 0, 0.0 2,-0.2 0, 0.0 307,-0.1 0.076 6.6-154.1 -46.1 148.4 31.2 73.3 65.8 163 163 A R > - 0 0 178 303,-0.1 3,-1.7 302,-0.1 302,-0.0 -0.705 46.4 -72.6-118.3 174.9 34.8 72.1 65.1 164 164 A H T 3 S+ 0 0 137 -2,-0.2 301,-0.0 1,-0.2 303,-0.0 0.523 130.2 46.9 -45.0 -10.4 36.5 68.9 65.8 165 165 A D T 3 S+ 0 0 88 2,-0.0 -1,-0.2 36,-0.0 0, 0.0 0.681 80.6 121.8-111.0 -19.3 36.7 69.9 69.5 166 166 A S < - 0 0 4 -3,-1.7 2,-0.3 -13,-0.1 -13,-0.1 0.174 34.7-172.5 -47.5 159.4 33.2 71.1 70.5 167 167 A F + 0 0 29 -15,-0.2 -13,-0.2 -17,-0.1 -27,-0.0 -0.958 10.7 175.3-148.7 143.5 31.0 69.7 73.2 168 168 A Y - 0 0 7 -2,-0.3 -12,-0.1 -29,-0.1 -19,-0.1 0.371 49.1-110.9-136.2 -0.5 27.4 70.7 73.9 169 169 A G + 0 0 0 1,-0.2 -24,-0.3 -21,-0.1 -25,-0.2 0.646 48.2 174.2 78.9 15.0 26.2 68.4 76.6 170 170 A G + 0 0 0 -31,-1.3 -27,-0.3 -27,-0.1 2,-0.2 -0.321 15.5 167.2 -54.5 136.6 23.8 66.4 74.6 171 171 A D > - 0 0 0 -29,-2.2 4,-1.1 -33,-0.1 -29,-0.3 -0.827 51.6 -98.8-144.2-178.6 22.5 63.6 76.8 172 172 A L H > S+ 0 0 0 44,-3.0 4,-1.9 -2,-0.2 5,-0.2 0.858 112.8 64.6 -72.8 -38.2 20.0 60.8 77.3 173 173 A K H > S+ 0 0 60 43,-0.6 4,-2.1 1,-0.2 3,-0.4 0.929 103.6 45.8 -51.9 -51.3 17.8 63.0 79.5 174 174 A G H > S+ 0 0 1 -32,-0.5 4,-1.5 1,-0.3 -1,-0.2 0.888 105.9 59.9 -60.7 -39.9 17.0 65.4 76.8 175 175 A V H < S+ 0 0 0 -4,-1.1 3,-0.3 -33,-0.4 4,-0.3 0.891 107.7 47.5 -55.1 -38.2 16.3 62.6 74.4 176 176 A I H >< S+ 0 0 18 -4,-1.9 3,-1.7 -3,-0.4 -2,-0.2 0.932 107.4 54.1 -69.1 -43.9 13.6 61.6 76.9 177 177 A D H 3< S+ 0 0 83 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.687 110.7 48.8 -62.5 -19.9 12.2 65.1 77.1 178 178 A R T >X S+ 0 0 87 -4,-1.5 4,-2.4 -3,-0.3 3,-0.5 0.402 75.9 103.3-101.1 0.0 11.9 65.1 73.3 179 179 A L H <> S+ 0 0 0 -3,-1.7 4,-3.4 -4,-0.3 5,-0.2 0.867 78.4 59.3 -48.8 -39.2 10.2 61.7 73.0 180 180 A P H 3> S+ 0 0 62 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.931 107.9 43.1 -55.1 -50.6 6.9 63.7 72.5 181 181 A Y H <> S+ 0 0 20 -3,-0.5 4,-2.3 2,-0.2 -2,-0.2 0.934 114.7 50.4 -59.4 -51.1 8.3 65.4 69.3 182 182 A L H X>S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 5,-1.1 0.950 111.0 48.8 -52.9 -52.0 9.8 62.2 68.1 183 183 A E H <5S+ 0 0 92 -4,-3.4 -1,-0.2 1,-0.2 -2,-0.2 0.887 109.2 53.7 -57.1 -40.1 6.5 60.5 68.6 184 184 A E H <5S+ 0 0 88 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.864 103.2 56.1 -63.2 -38.2 4.8 63.3 66.7 185 185 A L H <5S- 0 0 1 -4,-2.3 -1,-0.2 -3,-0.3 -2,-0.2 0.894 113.3-120.1 -61.1 -41.1 7.1 62.9 63.7 186 186 A G T <5 + 0 0 21 -4,-1.7 -3,-0.2 1,-0.3 -2,-0.1 0.573 55.8 152.9 110.6 13.0 6.1 59.3 63.5 187 187 A V < - 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