==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ISOMERASE(INTRAMOLECULAR OXIDOREDUCTSE) 15-MAY-90 3TIM . COMPND 2 MOLECULE: TRIOSEPHOSPHATE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TRYPANOSOMA BRUCEI BRUCEI; . AUTHOR R.K.WIERENGA . 498 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19656.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 373 74.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 78 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 50 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 0 5 5 4 0 0 0 0 1 5 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 1 1 5 6 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 2 A S 0 0 183 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -50.7 29.3 56.4 20.7 2 3 A K - 0 0 70 1,-0.1 204,-0.1 202,-0.0 202,-0.1 -0.809 360.0-115.9-122.8 154.8 29.9 53.0 18.9 3 4 A P - 0 0 27 0, 0.0 -1,-0.1 0, 0.0 201,-0.1 -0.295 60.4 -58.4 -79.7 179.1 30.0 51.6 15.4 4 5 A Q - 0 0 53 200,-0.1 32,-0.1 1,-0.1 2,-0.0 -0.308 60.4-128.6 -57.1 124.2 27.7 49.1 13.9 5 6 A P - 0 0 12 0, 0.0 32,-1.9 0, 0.0 2,-0.4 -0.412 16.1-149.5 -73.6 156.8 27.7 46.0 16.0 6 7 A I E -ab 37 229A 0 222,-1.2 224,-1.9 30,-0.2 2,-0.6 -0.985 4.6-157.8-118.8 140.9 28.2 42.5 14.4 7 8 A A E -ab 38 230A 0 30,-3.3 32,-2.3 -2,-0.4 2,-0.5 -0.950 20.0-166.0-117.4 104.8 26.8 39.3 15.8 8 9 A A E -ab 39 231A 1 222,-3.2 224,-4.1 -2,-0.6 2,-0.6 -0.885 10.3-162.4-106.6 121.9 28.9 36.4 14.4 9 10 A A E -ab 40 232A 1 30,-2.6 32,-3.0 -2,-0.5 2,-0.9 -0.814 3.6-164.6-102.4 112.8 27.9 32.7 14.5 10 11 A N E -a 41 0A 2 222,-3.4 226,-0.2 -2,-0.6 227,-0.1 -0.848 9.8-179.6-106.7 92.8 30.7 30.3 14.0 11 12 A W > - 0 0 0 30,-1.9 3,-0.5 -2,-0.9 -1,-0.1 0.575 22.0-177.1 -63.6 -16.0 29.3 26.9 13.3 12 13 A K T 3 - 0 0 39 29,-0.3 2,-0.8 1,-0.2 -1,-0.2 -0.086 60.3 -17.2 49.5-134.9 32.8 25.4 13.0 13 14 A C B 3 S+I 321 0B 0 308,-2.1 308,-2.7 314,-0.1 2,-0.3 -0.365 115.0 95.0-102.6 62.8 33.0 21.8 12.1 14 15 A N < + 0 0 46 -2,-0.8 29,-0.4 -3,-0.5 2,-0.2 -0.930 39.4 85.7-141.8 166.0 29.5 21.0 12.8 15 16 A G - 0 0 22 -2,-0.3 2,-0.3 27,-0.1 3,-0.1 -0.715 34.7-142.8 132.2 169.6 26.1 20.7 11.3 16 17 A S > - 0 0 32 -2,-0.2 4,-3.0 1,-0.1 5,-0.4 -0.911 33.9-112.8-166.0 145.6 23.5 18.7 9.5 17 18 A Q H > S+ 0 0 64 -2,-0.3 4,-1.9 2,-0.2 5,-0.1 0.966 118.5 43.4 -51.7 -44.8 20.9 19.5 6.8 18 19 A Q H > S+ 0 0 136 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.957 117.9 42.9 -66.5 -54.0 18.1 18.9 9.3 19 20 A S H > S+ 0 0 50 1,-0.2 4,-1.5 2,-0.2 5,-0.2 0.919 114.3 50.5 -59.0 -44.8 19.6 20.7 12.3 20 21 A L H X S+ 0 0 1 -4,-3.0 4,-1.6 2,-0.2 -1,-0.2 0.896 108.1 53.5 -70.0 -26.7 20.9 23.7 10.2 21 22 A S H >X S+ 0 0 11 -4,-1.9 4,-2.5 -5,-0.4 3,-1.3 0.993 104.0 55.3 -62.5 -56.1 17.5 24.2 8.7 22 23 A E H 3X S+ 0 0 127 -4,-2.0 4,-1.2 1,-0.3 -1,-0.2 0.759 112.0 42.9 -39.6 -49.2 15.8 24.3 12.0 23 24 A L H 3X S+ 0 0 15 -4,-1.5 4,-3.1 2,-0.2 -1,-0.3 0.722 108.5 58.3 -68.8 -38.9 18.0 27.1 13.2 24 25 A I H < S+ 0 0 0 -4,-3.1 3,-1.1 1,-0.2 -2,-0.2 0.922 111.9 52.2 -57.7 -46.9 17.0 33.0 12.9 28 29 A N H 3< S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.774 108.8 49.7 -54.4 -44.4 14.7 34.1 10.0 29 30 A S H 3< S+ 0 0 94 -4,-1.5 -1,-0.3 -5,-0.2 2,-0.2 0.450 86.9 111.6 -82.0 -2.6 11.8 34.4 12.4 30 31 A T << - 0 0 13 -3,-1.1 2,-0.6 -4,-0.5 -3,-0.0 -0.483 65.2-135.7 -71.0 140.3 13.7 36.5 14.8 31 32 A S + 0 0 83 -2,-0.2 2,-0.4 2,-0.0 -2,-0.1 -0.860 25.2 177.8 -98.3 124.2 12.7 40.1 15.1 32 33 A I + 0 0 12 -2,-0.6 4,-0.1 1,-0.1 214,-0.0 -0.992 9.9 173.5-127.4 121.6 15.6 42.6 15.2 33 34 A N + 0 0 154 -2,-0.4 2,-0.2 2,-0.1 -1,-0.1 0.588 54.6 76.0-107.0 -14.2 14.9 46.3 15.4 34 35 A H S S- 0 0 39 1,-0.1 2,-0.7 0, 0.0 215,-0.0 -0.652 94.1 -88.8 -99.0 159.4 18.3 47.8 15.8 35 36 A D + 0 0 119 -2,-0.2 2,-0.3 2,-0.0 -2,-0.1 -0.573 69.1 143.4 -69.4 106.6 21.2 48.4 13.4 36 37 A V - 0 0 4 -2,-0.7 2,-0.6 -32,-0.1 -30,-0.2 -0.978 45.6-138.3-148.3 142.7 23.1 45.1 13.6 37 38 A Q E -a 6 0A 42 -32,-1.9 -30,-3.3 -2,-0.3 2,-0.4 -0.956 21.9-163.8-105.5 118.8 25.0 43.0 11.1 38 39 A C E -ac 7 59A 0 20,-2.5 22,-2.5 -2,-0.6 2,-0.4 -0.881 6.1-169.7-105.8 142.0 24.4 39.3 11.7 39 40 A V E -ac 8 60A 1 -32,-2.3 -30,-2.6 -2,-0.4 2,-0.6 -0.999 13.9-160.2-139.0 134.3 26.7 36.8 10.1 40 41 A V E -ac 9 61A 0 20,-1.9 22,-2.8 -2,-0.4 2,-0.9 -0.943 7.5-165.0-117.3 109.2 26.5 33.0 9.8 41 42 A A E +ac 10 62A 2 -32,-3.0 -30,-1.9 -2,-0.6 -29,-0.3 -0.832 19.9 174.7 -97.8 104.5 29.8 31.2 9.1 42 43 A S E - c 0 63A 0 20,-1.4 22,-0.6 -2,-0.9 5,-0.1 -0.687 38.4 -83.2-109.9 162.6 29.1 27.7 7.9 43 44 A T > - 0 0 3 -29,-0.4 3,-1.1 -2,-0.2 -1,-0.1 -0.147 47.5-109.2 -54.8 153.5 31.2 24.8 6.6 44 45 A F G > S+ 0 0 11 1,-0.2 3,-1.8 281,-0.2 4,-0.4 0.923 117.9 59.0 -57.0 -36.9 32.0 25.0 2.9 45 46 A V G 3 S+ 0 0 4 1,-0.3 -1,-0.2 2,-0.1 4,-0.2 0.717 106.1 44.9 -64.1 -26.5 29.6 22.2 2.3 46 47 A H G <> S+ 0 0 0 -3,-1.1 4,-1.6 1,-0.1 -1,-0.3 0.150 82.3 98.8-101.1 7.5 26.6 23.9 3.7 47 48 A L H <> S+ 0 0 1 -3,-1.8 4,-2.0 1,-0.2 -1,-0.1 0.956 79.2 55.4 -62.6 -44.8 27.1 27.2 2.1 48 49 A A H > S+ 0 0 29 -4,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.820 110.3 44.9 -47.7 -52.0 24.6 26.4 -0.7 49 50 A M H 4 S+ 0 0 36 2,-0.2 -1,-0.2 -4,-0.2 -2,-0.2 0.973 117.4 41.4 -60.0 -61.6 21.7 25.6 1.7 50 51 A T H >X S+ 0 0 0 -4,-1.6 4,-1.3 1,-0.2 3,-0.8 0.732 112.6 60.2 -58.0 -30.3 22.3 28.6 4.1 51 52 A K H 3< S+ 0 0 77 -4,-2.0 2,-0.3 -5,-0.3 -2,-0.2 0.991 113.6 31.5 -66.4 -52.1 22.8 30.7 1.1 52 53 A E T 3< S+ 0 0 156 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 -0.205 122.7 48.6 -99.6 42.0 19.4 30.0 -0.5 53 54 A R T <4 S+ 0 0 109 -3,-0.8 2,-0.3 -2,-0.3 -3,-0.2 0.514 76.5 97.4-143.9 -50.7 17.5 29.7 2.8 54 55 A L < + 0 0 28 -4,-1.3 -1,-0.1 1,-0.2 7,-0.1 -0.469 42.5 173.4 -53.9 113.2 18.4 32.7 5.0 55 56 A S + 0 0 100 -2,-0.3 -1,-0.2 -31,-0.2 -30,-0.0 0.720 38.4 113.2 -98.4 -30.2 15.5 35.0 4.4 56 57 A H > - 0 0 26 1,-0.1 3,-1.4 2,-0.1 -28,-0.1 -0.121 57.6-151.3 -61.1 124.5 16.5 37.6 7.0 57 58 A P T 3 S+ 0 0 127 0, 0.0 -1,-0.1 0, 0.0 -29,-0.0 0.672 96.0 59.4 -74.5 -13.8 17.6 41.0 5.8 58 59 A K T 3 S+ 0 0 60 -21,-0.1 -20,-2.5 1,-0.0 2,-0.5 0.452 96.6 84.1 -90.6 0.4 19.9 41.5 8.9 59 60 A F E < +c 38 0A 18 -3,-1.4 2,-0.3 -22,-0.2 -20,-0.2 -0.888 49.1 177.2-118.2 131.2 21.8 38.4 8.0 60 61 A V E -c 39 0A 46 -22,-2.5 -20,-1.9 -2,-0.5 2,-0.3 -0.887 28.4-118.6-119.0 156.4 24.8 37.6 5.7 61 62 A I E -c 40 0A 17 -2,-0.3 28,-0.5 -22,-0.2 27,-0.5 -0.678 26.9-167.4 -93.2 139.8 26.7 34.4 5.1 62 63 A A E -cd 41 89A 0 -22,-2.8 -20,-1.4 -2,-0.3 2,-0.3 -0.821 17.5-131.3-121.0 163.3 30.4 33.9 5.8 63 64 A A E -cd 42 90A 0 26,-1.2 28,-3.0 -2,-0.3 -20,-0.1 -0.861 18.0-136.1-108.4 140.4 33.2 31.2 4.9 64 65 A Q S S- 0 0 2 -22,-0.6 2,-0.3 -2,-0.3 30,-0.2 0.464 77.4 -24.7 -78.8 3.1 35.3 29.9 7.8 65 66 A N - 0 0 2 27,-0.1 2,-0.2 260,-0.1 27,-0.1 -0.962 57.8-179.5 172.1 179.5 38.4 30.2 5.7 66 67 A A - 0 0 2 -2,-0.3 2,-0.3 -3,-0.1 12,-0.3 -0.940 26.5-115.7 174.2 174.7 40.0 30.2 2.2 67 68 A I B -j 78 0C 21 10,-0.9 12,-1.8 -2,-0.2 -2,-0.0 -0.852 29.9-121.7-124.7 162.6 43.2 30.4 0.3 68 69 A A S S+ 0 0 49 -2,-0.3 2,-0.4 10,-0.2 10,-0.1 0.622 85.5 46.0 -84.8 -19.9 43.9 33.3 -2.1 69 70 A K S S- 0 0 160 10,-0.1 -1,-0.1 11,-0.0 2,-0.1 -0.994 73.2-129.2-131.5 136.2 44.5 31.7 -5.4 70 71 A S + 0 0 38 -2,-0.4 2,-0.3 8,-0.1 194,-0.2 -0.348 61.6 85.0 -72.4 156.8 42.7 29.0 -7.2 71 72 A G B S-K 263 0D 15 192,-3.6 192,-1.5 -2,-0.1 2,-1.3 -0.996 80.7 -7.0 150.2-157.0 44.9 26.1 -8.4 72 73 A A S S+ 0 0 38 -2,-0.3 2,-0.1 190,-0.2 190,-0.1 -0.664 78.2 118.3 -84.9 89.3 46.4 22.8 -7.5 73 74 A F > - 0 0 51 -2,-1.3 3,-2.5 3,-0.1 -1,-0.1 -0.613 54.2-147.5-153.9 75.8 45.7 22.5 -3.7 74 75 A T T 3 S+ 0 0 0 1,-0.3 3,-0.1 -2,-0.1 -2,-0.1 -0.153 81.7 21.3 -48.3 129.9 43.6 19.4 -3.2 75 76 A G T 3 S+ 0 0 4 1,-0.3 -1,-0.3 240,-0.1 219,-0.1 0.081 103.1 106.5 99.4 -24.4 41.2 19.8 -0.3 76 77 A E < - 0 0 10 -3,-2.5 2,-0.4 238,-0.1 -1,-0.3 -0.440 53.4-149.5 -94.9 168.2 41.2 23.6 -0.3 77 78 A V - 0 0 3 -2,-0.1 -10,-0.9 -3,-0.1 2,-0.1 -0.995 17.1-152.1-140.0 122.3 38.8 26.4 -1.4 78 79 A S B > -j 67 0C 0 -2,-0.4 4,-2.2 -12,-0.3 -10,-0.2 -0.386 27.6-108.1 -97.6 172.5 39.8 29.8 -2.6 79 80 A L H > S+ 0 0 5 -12,-1.8 4,-3.2 1,-0.2 5,-0.2 0.798 114.8 58.4 -66.0 -37.1 38.5 33.3 -2.7 80 81 A P H > S+ 0 0 63 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.931 108.3 48.0 -63.9 -32.9 37.7 33.3 -6.4 81 82 A I H > S+ 0 0 1 2,-0.2 4,-2.8 1,-0.2 -2,-0.2 0.990 113.0 45.4 -67.2 -53.8 35.5 30.3 -5.8 82 83 A L H X>S+ 0 0 0 -4,-2.2 5,-1.8 2,-0.2 4,-1.6 0.883 112.1 54.5 -51.7 -49.0 33.7 31.9 -2.9 83 84 A K H <5S+ 0 0 115 -4,-3.2 3,-0.5 1,-0.2 -1,-0.2 0.931 110.8 43.2 -58.9 -47.2 33.4 35.1 -4.9 84 85 A D H <5S+ 0 0 48 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.892 111.2 58.1 -59.6 -44.0 31.8 33.4 -7.9 85 86 A F H <5S- 0 0 21 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.792 118.4-108.0 -60.4 -29.5 29.6 31.4 -5.4 86 87 A G T <5S+ 0 0 38 -4,-1.6 2,-0.5 -3,-0.5 -3,-0.2 0.577 74.3 129.7 108.3 18.6 28.2 34.6 -3.8 87 88 A V < + 0 0 1 -5,-1.8 -1,-0.3 -6,-0.1 -2,-0.1 -0.915 22.8 171.2-103.4 120.6 29.9 34.7 -0.4 88 89 A N + 0 0 67 -2,-0.5 33,-3.0 -27,-0.5 2,-0.4 0.167 57.3 73.3-111.4 12.5 31.4 38.1 0.4 89 90 A W E +de 62 121A 20 -28,-0.5 -26,-1.2 31,-0.2 2,-0.3 -0.928 55.5 174.4-129.5 149.6 32.3 37.5 4.0 90 91 A I E -de 63 122A 0 31,-1.4 33,-1.8 -2,-0.4 2,-0.5 -0.992 25.9-139.8-154.4 143.9 35.0 35.5 5.5 91 92 A V E - e 0 123A 1 -28,-3.0 2,-0.4 -2,-0.3 33,-0.2 -0.907 30.3-177.9-102.2 128.2 36.6 34.6 8.8 92 93 A L E + e 0 124A 3 31,-1.7 33,-2.7 -2,-0.5 -27,-0.1 -0.996 50.1 17.6-129.9 148.7 40.3 34.3 8.7 93 94 A G + 0 0 1 -2,-0.4 -1,-0.1 1,-0.2 5,-0.1 0.643 69.8 177.1 76.9 27.3 43.0 33.4 11.2 94 95 A H >> - 0 0 4 -30,-0.2 4,-2.5 1,-0.1 3,-1.6 -0.363 41.6-114.5 -60.3 141.7 41.0 31.8 13.8 95 96 A S H 3> S+ 0 0 16 1,-0.3 4,-2.3 2,-0.2 5,-0.2 0.773 115.8 58.8 -41.9 -46.5 42.8 30.4 16.7 96 97 A E H 3> S+ 0 0 14 2,-0.2 4,-2.0 1,-0.2 -1,-0.3 0.929 111.4 41.3 -60.1 -34.7 41.7 26.9 15.7 97 98 A R H <> S+ 0 0 7 -3,-1.6 4,-2.3 2,-0.2 6,-1.3 0.883 112.7 53.6 -75.7 -39.0 43.6 27.3 12.4 98 99 A R H < S+ 0 0 45 -4,-2.5 4,-0.3 1,-0.2 -1,-0.2 0.892 115.2 42.6 -57.2 -44.4 46.5 29.1 14.0 99 100 A A H < S+ 0 0 74 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.846 132.6 13.1 -71.7 -49.4 46.9 26.1 16.4 100 101 A Y H < S+ 0 0 124 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.351 120.6 57.0-114.4 0.7 46.4 23.1 14.2 101 102 A Y S < S- 0 0 65 -4,-2.3 -3,-0.2 -5,-0.2 -4,-0.1 0.363 105.4-102.4-124.5 14.5 46.6 24.3 10.6 102 103 A G + 0 0 53 -4,-0.3 2,-0.5 -5,-0.2 -4,-0.2 0.266 60.3 164.9 90.5 -6.9 50.0 25.9 10.2 103 104 A E + 0 0 12 -6,-1.3 -1,-0.2 -9,-0.1 2,-0.2 -0.235 9.9 179.3 -56.8 100.3 48.6 29.5 10.4 104 105 A T > - 0 0 52 -2,-0.5 4,-2.7 1,-0.1 5,-0.2 -0.537 44.1-109.1 -95.2 160.8 51.3 32.0 11.1 105 106 A N H > S+ 0 0 47 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.950 124.4 53.8 -54.1 -49.0 50.9 35.7 11.3 106 107 A E H > S+ 0 0 135 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.869 111.2 47.3 -49.9 -39.6 52.7 36.0 7.9 107 108 A I H > S+ 0 0 56 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.931 112.0 48.2 -70.8 -44.1 50.1 33.5 6.6 108 109 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.900 109.0 52.9 -63.2 -42.0 47.1 35.4 8.1 109 110 A A H X S+ 0 0 3 -4,-3.1 4,-3.2 -5,-0.2 -1,-0.2 0.948 110.8 48.3 -59.6 -42.9 48.3 38.8 6.8 110 111 A D H X S+ 0 0 83 -4,-1.5 4,-2.8 -5,-0.3 -2,-0.2 0.926 112.5 47.7 -63.5 -45.0 48.5 37.3 3.3 111 112 A K H X S+ 0 0 25 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.934 115.4 45.7 -61.4 -42.2 45.0 35.7 3.5 112 113 A V H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 5,-0.3 0.957 112.5 49.0 -64.7 -52.6 43.6 38.9 4.8 113 114 A A H X S+ 0 0 21 -4,-3.2 4,-1.9 -5,-0.2 -2,-0.2 0.897 113.3 48.8 -55.5 -44.6 45.3 41.1 2.2 114 115 A A H X S+ 0 0 25 -4,-2.8 4,-0.9 -5,-0.2 -1,-0.2 0.924 112.9 46.9 -56.6 -57.6 44.1 38.7 -0.6 115 116 A A H ><>S+ 0 0 0 -4,-2.7 5,-1.6 2,-0.2 3,-1.4 0.960 113.5 46.3 -49.1 -64.1 40.5 38.7 0.7 116 117 A V H ><5S+ 0 0 9 -4,-2.7 3,-2.1 1,-0.3 -1,-0.2 0.909 111.6 52.3 -48.9 -50.4 40.2 42.5 1.1 117 118 A A H 3<5S+ 0 0 84 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.741 107.3 52.8 -59.8 -27.0 41.8 43.2 -2.2 118 119 A S T <<5S- 0 0 34 -3,-1.4 -1,-0.3 -4,-0.9 -2,-0.2 0.353 127.8 -95.7 -93.5 10.4 39.3 40.8 -3.8 119 120 A G T < 5S+ 0 0 27 -3,-2.1 -3,-0.2 -4,-0.2 -2,-0.1 0.384 73.7 143.3 105.9 -14.7 36.3 42.7 -2.3 120 121 A F < - 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0 0 8 -40,-3.1 2,-2.4 -2,-0.9 3,-0.2 -0.750 16.2-144.2 -94.1 121.9 40.0 35.7 20.9 167 168 A P > + 0 0 1 0, 0.0 3,-2.5 0, 0.0 4,-0.4 -0.393 28.5 172.0 -79.5 74.3 41.0 35.1 24.6 168 169 A V G > S+ 0 0 33 -2,-2.4 3,-1.8 1,-0.3 -38,-0.3 0.832 71.8 63.2 -51.3 -42.6 42.9 32.0 23.8 169 170 A W G 3 S+ 0 0 12 -41,-1.8 -1,-0.3 -40,-0.3 6,-0.3 0.719 109.7 40.2 -51.3 -28.9 44.2 31.8 27.3 170 171 A A G < S+ 0 0 14 -3,-2.5 2,-1.1 2,-0.1 -1,-0.3 0.368 87.1 106.4-108.7 6.5 40.6 31.3 28.4 171 172 A I S < S- 0 0 60 -3,-1.8 -41,-0.1 -4,-0.4 -1,-0.1 -0.770 107.3 -32.8 -93.7 95.7 39.5 29.0 25.7 172 173 A G S S+ 0 0 82 -2,-1.1 -1,-0.2 3,-0.2 -2,-0.1 0.839 107.2 107.1 63.7 50.3 39.2 25.6 27.3 173 174 A T S S- 0 0 56 2,-0.2 3,-0.1 -3,-0.2 -2,-0.1 0.304 98.9-101.1-125.4 -8.7 42.1 25.8 29.8 174 175 A G S S+ 0 0 73 1,-0.3 2,-0.2 -4,-0.2 -4,-0.1 0.539 83.1 128.0 90.7 20.7 39.7 26.1 32.7 175 176 A K - 0 0 88 -6,-0.3 2,-0.4 -5,-0.0 -1,-0.3 -0.664 49.5-135.3-103.0 162.4 40.1 29.9 33.0 176 177 A V - 0 0 117 -2,-0.2 2,-0.5 -3,-0.1 -5,-0.1 -0.880 5.7-146.9-110.3 157.0 37.6 32.6 33.1 177 178 A A - 0 0 27 -2,-0.4 35,-0.0 -7,-0.1 3,-0.0 -0.962 12.7-152.9-123.0 120.2 37.6 35.9 31.3 178 179 A T > - 0 0 55 -2,-0.5 4,-2.1 1,-0.1 5,-0.2 -0.574 28.0-114.8 -83.1 157.1 36.0 38.9 33.0 179 180 A P H > S+ 0 0 38 0, 0.0 4,-2.8 0, 0.0 5,-0.1 0.927 119.5 57.1 -60.6 -36.6 34.6 41.8 31.1 180 181 A Q H > S+ 0 0 133 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.934 106.8 51.7 -59.3 -36.0 37.3 44.1 32.5 181 182 A Q H > S+ 0 0 59 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.952 109.5 46.8 -65.9 -46.4 39.7 41.6 30.9 182 183 A A H X S+ 0 0 1 -4,-2.1 4,-2.8 2,-0.2 5,-0.3 0.982 109.9 56.0 -49.9 -56.6 38.0 41.7 27.5 183 184 A Q H X S+ 0 0 36 -4,-2.8 4,-3.4 1,-0.3 5,-0.2 0.880 105.6 49.2 -45.4 -55.2 38.0 45.5 27.7 184 185 A E H X S+ 0 0 87 -4,-1.9 4,-2.3 1,-0.2 -1,-0.3 0.867 112.4 48.1 -52.4 -52.3 41.8 45.8 28.2 185 186 A A H X S+ 0 0 2 -4,-1.8 4,-1.4 -3,-0.2 -1,-0.2 0.903 115.4 44.8 -58.2 -42.2 42.6 43.5 25.3 186 187 A H H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 3,-0.3 0.938 110.2 55.4 -66.2 -43.8 40.2 45.4 23.1 187 188 A A H X S+ 0 0 30 -4,-3.4 4,-2.5 1,-0.3 -2,-0.2 0.843 103.3 55.4 -57.2 -41.2 41.5 48.7 24.3 188 189 A L H X S+ 0 0 46 -4,-2.3 4,-2.8 -5,-0.2 -1,-0.3 0.910 110.8 44.8 -51.0 -55.7 45.0 47.7 23.3 189 190 A I H X S+ 0 0 0 -4,-1.4 4,-2.9 -3,-0.3 5,-0.2 0.975 112.9 49.4 -58.8 -54.7 43.9 47.0 19.8 190 191 A R H X S+ 0 0 18 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.868 111.4 52.1 -47.3 -48.5 41.9 50.2 19.5 191 192 A S H X S+ 0 0 72 -4,-2.5 4,-3.0 -5,-0.3 -1,-0.2 0.985 108.8 47.4 -57.5 -54.4 44.9 52.0 20.8 192 193 A W H X S+ 0 0 35 -4,-2.8 4,-2.4 1,-0.2 5,-0.3 0.928 114.0 46.6 -58.9 -42.6 47.3 50.6 18.3 193 194 A V H X>S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-1.8 0.948 113.5 49.2 -59.7 -54.0 45.0 51.3 15.4 194 195 A S H <5S+ 0 0 30 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.836 118.5 40.6 -46.7 -51.1 44.3 54.8 16.7 195 196 A S H <5S+ 0 0 84 -4,-3.0 -1,-0.2 -5,-0.2 -2,-0.2 0.759 124.7 32.6 -70.3 -40.3 48.0 55.4 17.1 196 197 A K H <5S+ 0 0 126 -4,-2.4 -2,-0.2 -5,-0.2 -3,-0.2 0.391 133.6 18.7-106.3 -5.7 49.4 53.7 13.9 197 198 A I T <5S- 0 0 38 -4,-2.4 2,-0.2 -5,-0.3 -3,-0.2 0.561 116.2 -73.1-129.0 -51.3 46.8 54.2 11.3 198 199 A G >< - 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0 0 23 -3,-1.7 2,-1.5 -5,-0.1 -4,-0.0 -0.880 63.5-138.3-107.8 118.3 28.6 10.7 -22.6 281 32 B S - 0 0 103 -2,-0.7 2,-0.7 2,-0.0 -2,-0.1 -0.560 20.6-174.9 -79.4 98.1 27.8 7.2 -23.4 282 33 B I + 0 0 16 -2,-1.5 4,-0.1 1,-0.1 -2,-0.0 -0.765 4.5 177.8 -88.5 114.2 30.1 5.1 -21.4 283 34 B N + 0 0 146 -2,-0.7 2,-0.2 2,-0.1 -1,-0.1 0.536 51.0 73.5 -98.8 -3.6 29.5 1.5 -22.5 284 35 B H S S- 0 0 46 1,-0.0 2,-0.7 0, 0.0 215,-0.0 -0.683 91.9 -89.2-106.5 167.4 32.0 -0.4 -20.5 285 36 B D + 0 0 106 -2,-0.2 2,-0.3 2,-0.1 -2,-0.1 -0.618 69.8 130.2 -81.1 106.5 32.3 -1.3 -16.8 286 37 B V - 0 0 3 -2,-0.7 2,-0.6 -32,-0.2 -30,-0.2 -0.960 53.5-129.1-150.9 152.2 34.1 1.5 -15.1 287 38 B Q E -l 256 0E 38 -32,-1.7 -30,-1.2 -2,-0.3 2,-0.4 -0.929 24.9-158.7-109.6 110.9 33.5 3.5 -12.0 288 39 B C E -ln 257 309E 0 20,-3.2 22,-2.4 -2,-0.6 2,-0.4 -0.749 9.1-167.2 -95.0 136.5 33.7 7.3 -12.7 289 40 B V E -ln 258 310E 1 -32,-2.1 -30,-2.9 -2,-0.4 2,-0.5 -0.915 14.0-158.8-126.8 144.6 34.3 9.6 -9.9 290 41 B V E -ln 259 311E 0 20,-3.1 22,-2.8 -2,-0.4 2,-0.7 -0.953 5.3-172.7-125.4 103.2 34.1 13.4 -9.5 291 42 B A E +ln 260 312E 2 -32,-3.4 -30,-2.5 -2,-0.5 -29,-0.3 -0.917 21.3 167.3 -97.4 105.8 36.1 15.1 -6.6 292 43 B S E - 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