==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 20-JUN-06 2HDB . COMPND 2 MOLECULE: HMG-COA SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ENTEROCOCCUS FAECALIS; . AUTHOR C.N.STEUSSY,A.SUTHERLIN,C.V.STAUFFACHER . 766 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25509.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 546 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 43 5.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 123 16.1 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 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 43 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 76 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 219 28.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 1.4 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 1 1 2 2 2 4 1 1 4 0 2 2 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 2 3 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 PARALLEL BRIDGES PER LADDER . 2 6 4 5 0 0 0 4 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 . 2 4 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0 153 0, 0.0 2,-0.2 0, 0.0 163,-0.0 0.000 360.0 360.0 360.0 143.2 47.3 19.4 37.5 2 2 A T - 0 0 59 164,-0.0 163,-2.7 168,-0.0 2,-0.3 -0.637 360.0-175.9 -96.7 153.9 44.0 20.5 39.1 3 3 A I E +A 164 0A 23 168,-0.3 168,-2.3 161,-0.3 2,-0.3 -0.990 31.6 90.8-145.6 137.4 41.3 22.7 37.7 4 4 A G E S-AB 163 170A 0 159,-1.9 159,-2.0 -2,-0.3 2,-0.7 -0.952 72.7 -10.7 173.6-151.6 38.2 24.0 39.4 5 5 A I E +AB 162 169A 1 164,-1.7 164,-2.2 -2,-0.3 163,-1.2 -0.697 44.7 171.6 -84.4 114.2 36.6 26.7 41.4 6 6 A D E S+ 0 0 7 155,-3.0 2,-0.3 -2,-0.7 -1,-0.2 0.835 72.9 6.9 -88.0 -40.0 39.2 29.1 42.8 7 7 A K E +A 161 0A 24 154,-1.0 154,-2.7 160,-0.1 -1,-0.4 -0.988 66.0 179.7-144.3 147.9 36.7 31.6 44.2 8 8 A I E +A 160 0A 2 318,-0.4 2,-0.3 -2,-0.3 152,-0.2 -0.987 6.2 163.1-152.7 139.3 33.0 31.6 44.5 9 9 A S E -A 159 0A 1 150,-2.1 150,-2.9 -2,-0.3 2,-0.3 -0.982 19.4-144.9-153.1 157.8 30.4 34.1 45.9 10 10 A F E -A 158 0A 2 -2,-0.3 2,-0.4 148,-0.3 148,-0.3 -0.900 5.7-160.1-126.8 157.3 26.7 34.8 45.7 11 11 A F E -A 157 0A 17 146,-2.7 146,-2.4 -2,-0.3 47,-0.1 -0.996 7.9-179.6-136.3 140.7 24.6 38.0 45.7 12 12 A V - 0 0 2 -2,-0.4 144,-0.2 144,-0.2 -2,-0.0 -0.956 39.4 -90.9-134.5 151.9 21.0 38.4 46.6 13 13 A P - 0 0 0 0, 0.0 2,-0.4 0, 0.0 31,-0.2 -0.173 40.5-106.2 -60.1 157.0 18.9 41.7 46.5 14 14 A P S S+ 0 0 41 0, 0.0 326,-2.9 0, 0.0 2,-0.3 0.056 93.5 75.9 -75.8 28.5 18.7 43.8 49.7 15 15 A Y E +t 340 0B 60 29,-0.5 29,-1.5 -2,-0.4 2,-0.3 -0.962 48.2 161.5-140.1 156.0 15.1 42.7 50.4 16 16 A Y E -tU 341 43B 35 324,-1.5 326,-3.0 -2,-0.3 2,-0.4 -0.978 25.7-137.3-166.2 157.0 13.1 39.7 51.6 17 17 A I E - U 0 42B 0 25,-1.4 25,-2.4 -2,-0.3 2,-0.2 -0.968 28.9-119.5-121.5 139.9 9.7 38.7 53.0 18 18 A D E > - U 0 41B 39 324,-0.4 4,-1.6 -2,-0.4 23,-0.2 -0.570 16.9-133.9 -76.5 141.3 9.4 36.3 56.0 19 19 A M H > S+ 0 0 0 21,-3.3 4,-2.3 -2,-0.2 14,-0.2 0.737 104.1 58.6 -70.5 -23.5 7.5 33.2 55.1 20 20 A T H > S+ 0 0 51 20,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.962 108.2 47.8 -67.3 -46.9 5.3 33.3 58.3 21 21 A A H > S+ 0 0 31 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.861 111.3 50.3 -59.3 -38.0 4.1 36.7 57.1 22 22 A L H X S+ 0 0 0 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.933 109.3 50.8 -67.5 -43.5 3.5 35.3 53.6 23 23 A A H <>S+ 0 0 0 -4,-2.3 5,-2.4 7,-0.2 -2,-0.2 0.905 110.5 49.8 -59.2 -42.9 1.5 32.4 55.0 24 24 A E H ><5S+ 0 0 112 -4,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.934 111.2 48.1 -60.4 -50.5 -0.7 34.8 57.1 25 25 A A H 3<5S+ 0 0 39 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.783 112.3 50.4 -61.7 -29.2 -1.4 37.1 54.1 26 26 A R T 3<5S- 0 0 38 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.276 112.6-120.6 -92.8 10.4 -2.3 34.0 52.1 27 27 A N T < 5S+ 0 0 151 -3,-1.7 2,-0.3 1,-0.2 -3,-0.2 0.877 73.0 117.6 52.6 44.8 -4.7 32.7 54.8 28 28 A V S - 0 0 116 -2,-0.3 3,-2.3 1,-0.2 4,-0.4 -0.246 45.7-129.0 -53.5 132.9 -1.1 28.1 58.4 30 30 A P T 3 S+ 0 0 45 0, 0.0 -7,-0.2 0, 0.0 4,-0.2 0.715 109.9 44.5 -53.4 -27.5 1.7 30.4 59.5 31 31 A G T 3> S+ 0 0 20 1,-0.1 4,-2.2 2,-0.1 5,-0.4 0.369 81.8 102.7-102.2 5.3 4.0 27.4 59.5 32 32 A K H <>>S+ 0 0 108 -3,-2.3 4,-1.2 1,-0.2 5,-0.5 0.848 88.3 38.7 -55.8 -40.1 3.0 25.8 56.2 33 33 A F H 4>S+ 0 0 12 -4,-0.4 6,-2.3 -14,-0.2 5,-1.4 0.805 112.7 56.6 -83.0 -29.5 6.0 27.1 54.3 34 34 A H H 45S+ 0 0 40 4,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.888 125.2 19.9 -69.4 -39.0 8.5 26.5 57.1 35 35 A I H <5S+ 0 0 155 -4,-2.2 -2,-0.2 3,-0.1 -1,-0.2 0.613 126.4 51.9-105.8 -16.0 7.7 22.8 57.5 36 36 A G T <5S+ 0 0 25 -4,-1.2 -3,-0.2 -5,-0.4 -2,-0.1 0.949 131.2 4.1 -84.0 -76.0 6.0 22.1 54.1 37 37 A I T - 0 0 11 0, 0.0 3,-1.6 0, 0.0 305,-0.1 -0.333 40.2 -99.4 -79.9 167.0 12.6 45.8 42.6 47 47 A I T 3 S+ 0 0 28 1,-0.3 324,-0.0 303,-0.2 304,-0.0 0.570 116.7 74.1 -66.2 -6.1 12.4 46.5 38.8 48 48 A S T 3 S+ 0 0 10 316,-0.1 323,-3.0 322,-0.1 2,-0.4 0.340 90.3 68.3 -87.6 7.5 15.6 48.5 39.1 49 49 A Q < + 0 0 4 -3,-1.6 2,-0.2 321,-0.2 321,-0.1 -0.990 59.2 161.7-131.8 127.9 17.6 45.3 39.5 50 50 A D > - 0 0 7 -2,-0.4 4,-2.1 90,-0.0 5,-0.2 -0.647 58.1 -73.8-129.3-171.6 18.1 42.6 36.9 51 51 A I H > S+ 0 0 3 29,-0.3 4,-2.9 1,-0.2 5,-0.2 0.819 130.1 54.6 -58.6 -30.4 20.5 39.7 36.2 52 52 A V H > S+ 0 0 2 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.935 105.9 53.1 -67.3 -44.2 23.3 42.1 35.3 53 53 A T H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.951 116.1 38.5 -52.6 -53.9 22.8 43.8 38.6 54 54 A F H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.2 0.919 116.6 50.3 -65.6 -47.0 23.2 40.5 40.5 55 55 A A H X S+ 0 0 3 -4,-2.9 4,-2.7 -5,-0.2 5,-0.2 0.929 111.4 48.9 -58.6 -46.7 25.9 39.1 38.3 56 56 A A H X S+ 0 0 0 -4,-3.2 4,-2.2 -5,-0.2 -1,-0.2 0.908 114.3 45.2 -61.4 -44.0 28.0 42.3 38.5 57 57 A N H X S+ 0 0 25 -4,-2.0 4,-1.3 -5,-0.3 -2,-0.2 0.927 114.1 48.2 -67.0 -44.2 27.7 42.4 42.3 58 58 A A H < S+ 0 0 0 -4,-2.9 3,-0.3 1,-0.2 4,-0.3 0.936 115.7 44.8 -60.9 -45.8 28.4 38.7 42.8 59 59 A A H >X S+ 0 0 0 -4,-2.7 3,-1.6 -5,-0.2 4,-1.4 0.849 105.4 60.4 -67.8 -36.7 31.5 38.9 40.5 60 60 A E H 3< S+ 0 0 73 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.844 95.1 65.6 -60.4 -31.6 32.8 42.1 42.0 61 61 A A T 3< S+ 0 0 39 -4,-1.3 -1,-0.3 -3,-0.3 -2,-0.2 0.680 114.5 27.4 -64.8 -17.7 33.1 40.2 45.3 62 62 A I T <4 S+ 0 0 7 -3,-1.6 2,-0.4 -4,-0.3 -1,-0.2 0.549 93.1 99.7-124.7 -7.6 35.7 37.9 43.9 63 63 A L < - 0 0 19 -4,-1.4 2,-0.2 -3,-0.1 3,-0.0 -0.706 42.9-172.9 -93.4 130.7 37.7 39.6 41.1 64 64 A T > - 0 0 56 -2,-0.4 4,-2.0 1,-0.1 5,-0.1 -0.558 43.9 -98.9-103.4 173.8 41.2 41.2 41.6 65 65 A K H > S+ 0 0 169 1,-0.2 4,-1.0 2,-0.2 5,-0.1 0.891 125.9 52.1 -59.5 -41.1 43.1 43.2 39.1 66 66 A E H > S+ 0 0 127 1,-0.2 4,-1.7 2,-0.2 3,-0.5 0.876 105.8 54.0 -62.6 -42.0 45.1 40.1 38.2 67 67 A D H > S+ 0 0 3 1,-0.2 4,-2.0 2,-0.2 3,-0.3 0.935 104.6 54.9 -58.8 -47.0 42.0 38.0 37.7 68 68 A K H < S+ 0 0 58 -4,-2.0 31,-2.8 1,-0.2 -1,-0.2 0.753 110.2 45.8 -59.6 -27.0 40.6 40.6 35.2 69 69 A E H < S+ 0 0 118 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.779 115.4 46.9 -85.2 -29.5 43.8 40.4 33.1 70 70 A A H < S+ 0 0 20 -4,-1.7 62,-2.0 -3,-0.3 2,-0.4 0.683 89.6 93.6 -86.0 -22.0 43.9 36.5 33.2 71 71 A I E < +c 132 0A 0 -4,-2.0 62,-0.2 60,-0.2 28,-0.1 -0.610 39.0 166.8 -76.5 125.0 40.2 35.9 32.3 72 72 A D E + 0 0 17 60,-1.9 31,-2.1 -2,-0.4 2,-0.3 0.196 62.9 47.8-123.5 17.1 39.6 35.4 28.6 73 73 A M E -cd 133 103A 0 59,-0.5 61,-2.1 29,-0.3 2,-0.5 -0.914 58.1-167.3-158.3 128.0 36.1 34.0 28.7 74 74 A V E -cd 134 104A 0 29,-2.6 31,-2.1 -2,-0.3 2,-0.4 -0.979 11.1-175.3-120.1 124.0 32.9 35.2 30.5 75 75 A I E -cd 135 105A 0 59,-2.9 61,-2.7 -2,-0.5 2,-0.5 -0.972 8.5-167.8-124.4 130.6 29.9 33.0 30.7 76 76 A V E -cd 136 106A 2 29,-1.9 31,-2.9 -2,-0.4 2,-0.5 -0.974 6.5-159.6-117.4 125.4 26.5 33.8 32.1 77 77 A G E +cd 137 107A 0 59,-2.8 61,-2.1 -2,-0.5 2,-0.3 -0.909 33.3 137.6-102.2 128.8 24.0 31.0 32.7 78 78 A T - 0 0 1 29,-1.9 31,-0.2 -2,-0.5 61,-0.2 -0.991 48.2-164.3-165.5 159.1 20.4 32.2 32.9 79 79 A E S S+ 0 0 3 59,-0.4 60,-0.1 -2,-0.3 29,-0.1 -0.003 90.2 72.9-132.9 21.3 16.8 31.7 32.0 80 80 A S S S+ 0 0 16 58,-0.4 -29,-0.3 389,-0.1 389,-0.1 -0.218 70.2 165.4-126.8 37.4 15.8 35.2 33.0 81 81 A S - 0 0 6 387,-0.4 3,-0.1 1,-0.1 6,-0.1 -0.134 32.6-156.1 -60.3 154.6 17.5 37.0 30.0 82 82 A I S S+ 0 0 33 4,-0.2 491,-1.4 1,-0.2 2,-0.3 0.387 78.4 42.3-110.1 -3.9 16.7 40.6 29.2 83 83 A D B -V 572 0C 11 489,-0.3 -1,-0.2 3,-0.1 5,-0.1 -0.993 63.4-147.7-143.8 146.0 17.6 40.4 25.5 84 84 A E S S+ 0 0 0 487,-3.3 381,-0.3 -2,-0.3 409,-0.1 0.554 99.0 19.8 -87.5 -11.2 17.0 37.8 22.8 85 85 A S S S+ 0 0 0 486,-0.3 409,-4.0 1,-0.2 2,-0.5 0.730 106.5 70.2-124.9 -48.4 20.3 38.5 21.0 86 86 A K S S- 0 0 6 407,-0.2 -1,-0.2 377,-0.1 -4,-0.2 -0.694 79.6-124.8 -83.1 123.7 22.9 40.3 23.1 87 87 A A >> - 0 0 0 -2,-0.5 3,-1.3 17,-0.2 4,-0.7 -0.421 6.7-135.6 -67.9 137.4 24.4 38.1 25.8 88 88 A A H 3> S+ 0 0 7 1,-0.3 4,-2.1 2,-0.2 3,-0.4 0.787 103.2 72.4 -62.0 -24.7 24.2 39.6 29.3 89 89 A A H 3> S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 -1,-0.3 0.813 88.0 59.0 -60.1 -33.8 27.8 38.4 29.6 90 90 A V H <> S+ 0 0 0 -3,-1.3 4,-1.5 2,-0.2 -1,-0.2 0.899 108.1 44.8 -63.9 -40.9 29.0 41.2 27.3 91 91 A V H X S+ 0 0 5 -4,-0.7 4,-2.6 -3,-0.4 -2,-0.2 0.903 113.4 50.8 -69.2 -40.5 27.6 43.8 29.6 92 92 A L H X S+ 0 0 1 -4,-2.1 4,-2.2 1,-0.2 6,-0.2 0.900 105.3 57.0 -62.6 -40.7 29.1 42.0 32.6 93 93 A H H <>S+ 0 0 10 -4,-2.7 5,-1.6 2,-0.2 4,-0.3 0.900 111.0 44.0 -56.7 -42.0 32.5 41.9 30.7 94 94 A R H ><5S+ 0 0 111 -4,-1.5 3,-1.9 1,-0.2 -2,-0.2 0.970 112.0 49.5 -68.0 -55.9 32.3 45.7 30.5 95 95 A L H 3<5S+ 0 0 15 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.809 111.2 51.1 -55.7 -32.6 31.2 46.4 34.1 96 96 A M T 3<5S- 0 0 3 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.502 104.2-129.6 -84.9 -4.1 33.9 44.2 35.5 97 97 A G T < 5 + 0 0 52 -3,-1.9 -3,-0.2 -4,-0.3 -2,-0.1 0.811 43.4 172.2 61.5 29.7 36.7 45.8 33.5 98 98 A I < - 0 0 8 -5,-1.6 -29,-0.2 -6,-0.2 -1,-0.2 -0.422 44.9 -86.9 -70.1 146.4 37.9 42.5 32.3 99 99 A Q - 0 0 21 -31,-2.8 -1,-0.1 -28,-0.1 464,-0.0 -0.219 39.8-120.2 -55.1 143.9 40.6 42.7 29.6 100 100 A P S S+ 0 0 66 0, 0.0 2,-2.6 0, 0.0 463,-1.9 0.712 93.8 81.0 -58.0 -34.7 39.2 43.0 26.0 101 101 A F S S+ 0 0 53 461,-0.2 2,-0.3 2,-0.0 461,-0.3 -0.380 74.8 113.1 -79.8 66.9 40.6 39.9 24.2 102 102 A A - 0 0 0 -2,-2.6 2,-0.4 -4,-0.1 594,-0.3 -0.942 65.1-125.5-137.0 156.1 37.9 37.6 25.7 103 103 A R E -d 73 0A 7 -31,-2.1 -29,-2.6 -2,-0.3 2,-0.4 -0.837 30.4-173.2-100.4 135.3 35.0 35.6 24.4 104 104 A S E +d 74 0A 0 -2,-0.4 2,-0.3 458,-0.2 -29,-0.2 -0.997 13.5 144.1-135.7 136.7 31.7 36.3 26.1 105 105 A F E -d 75 0A 0 -31,-2.1 -29,-1.9 -2,-0.4 2,-0.3 -0.994 39.7-113.3-164.3 165.6 28.3 34.6 25.8 106 106 A E E -dE 76 492A 1 386,-2.5 386,-2.7 -2,-0.3 2,-0.4 -0.805 22.0-153.1-105.4 141.1 25.1 33.5 27.5 107 107 A I E -dE 77 491A 0 -31,-2.9 -29,-1.9 -2,-0.3 2,-0.4 -0.968 11.6-167.5-116.2 135.8 24.1 29.8 28.0 108 108 A K E + E 0 490A 1 382,-2.8 382,-2.5 -2,-0.4 -29,-0.1 -0.983 33.9 123.0-129.9 126.2 20.5 28.8 28.3 109 109 A E S > S- 0 0 0 1,-0.7 3,-2.3 -2,-0.4 4,-0.4 -0.289 76.6 -84.8-174.8 75.4 19.0 25.5 29.4 110 110 A G G > S- 0 0 0 359,-3.2 3,-0.7 1,-0.3 -1,-0.7 -0.190 98.7 -23.8 53.6-138.5 16.6 25.9 32.3 111 111 A C G 3 S+ 0 0 7 1,-0.2 -1,-0.3 166,-0.1 195,-0.2 0.190 131.7 75.1 -90.5 19.5 18.3 25.9 35.7 112 112 A Y G X> + 0 0 0 -3,-2.3 4,-1.7 196,-0.2 3,-1.3 0.600 63.4 97.4-102.4 -18.8 21.2 24.0 34.2 113 113 A G H <> S+ 0 0 0 -3,-0.7 4,-2.0 -4,-0.4 -1,-0.1 0.785 81.8 49.0 -41.6 -46.6 22.9 26.8 32.2 114 114 A A H 3> S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.809 107.9 55.9 -69.9 -28.2 25.6 27.7 34.7 115 115 A T H <> S+ 0 0 2 -3,-1.3 4,-2.1 2,-0.2 -1,-0.2 0.898 105.9 50.3 -69.6 -40.0 26.6 24.1 35.2 116 116 A A H X S+ 0 0 0 -4,-1.7 4,-2.3 1,-0.2 5,-0.3 0.949 110.9 51.6 -60.6 -45.3 27.2 23.8 31.4 117 117 A G H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.894 107.6 50.7 -57.0 -44.6 29.3 27.0 31.8 118 118 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.894 111.4 47.9 -62.6 -41.2 31.4 25.6 34.6 119 119 A Q H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.913 114.1 44.8 -68.7 -42.5 32.2 22.4 32.7 120 120 A L H X S+ 0 0 1 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.884 112.3 53.2 -68.5 -36.4 33.2 24.1 29.5 121 121 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.878 106.4 53.8 -63.9 -37.9 35.2 26.6 31.5 122 122 A K H X S+ 0 0 14 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.910 109.0 47.9 -62.2 -44.9 37.0 23.7 33.1 123 123 A N H X S+ 0 0 7 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.935 110.2 52.5 -61.6 -46.5 37.9 22.3 29.7 124 124 A H H X S+ 0 0 6 -4,-2.4 4,-1.2 1,-0.2 3,-0.2 0.939 113.1 43.2 -54.0 -52.1 39.1 25.6 28.5 125 125 A V H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.810 107.2 59.9 -66.5 -31.5 41.4 26.1 31.6 126 126 A A H < S+ 0 0 35 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.910 114.0 38.8 -62.0 -38.0 42.6 22.5 31.4 127 127 A L H < S+ 0 0 61 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.621 128.7 31.5 -86.5 -17.5 43.9 23.3 27.9 128 128 A H S >< S+ 0 0 59 -4,-1.2 3,-2.5 -5,-0.2 -1,-0.3 -0.603 70.1 178.0-140.3 73.3 45.1 26.9 28.8 129 129 A P T 3 S+ 0 0 51 0, 0.0 35,-0.6 0, 0.0 -4,-0.1 0.607 77.8 59.7 -53.6 -18.8 46.2 26.6 32.4 130 130 A D T 3 S+ 0 0 147 33,-0.1 2,-0.3 2,-0.0 -5,-0.1 0.559 96.1 76.3 -89.2 -9.3 47.4 30.2 32.5 131 131 A K < - 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0 0 75 164,-0.0 163,-3.0 168,-0.0 2,-0.3 -0.485 360.0-164.2 -77.9 154.8 43.9 16.9 15.2 387 3 B I E +K 548 0A 16 168,-0.4 168,-3.1 161,-0.3 2,-0.3 -0.985 31.1 83.1-139.6 147.2 40.4 18.2 16.2 388 4 B G E S-KL 547 554A 0 159,-1.9 159,-2.2 -2,-0.3 2,-0.5 -0.999 72.0 -5.7 160.3-156.2 37.8 20.0 14.2 389 5 B I E +KL 546 553A 1 164,-1.3 164,-2.4 -2,-0.3 163,-1.4 -0.634 42.0 173.6 -80.2 120.3 34.9 19.7 11.7 390 6 B D E S+ 0 0 10 155,-3.2 2,-0.3 -2,-0.5 -1,-0.2 0.811 71.5 4.8 -91.7 -38.5 34.3 16.2 10.5 391 7 B K E -K 545 0A 22 154,-1.0 154,-2.4 162,-0.1 -1,-0.3 -0.983 64.5-177.7-146.5 153.7 31.1 16.9 8.6 392 8 B I E +K 544 0A 2 318,-0.4 2,-0.3 -2,-0.3 152,-0.2 -0.989 6.1 165.0-155.7 143.6 29.0 19.9 7.8 393 9 B S E -K 543 0A 1 150,-1.9 150,-2.4 -2,-0.3 2,-0.3 -0.988 18.5-145.3-156.8 151.9 25.7 20.7 6.0 394 10 B F E -K 542 0A 1 -2,-0.3 2,-0.3 148,-0.2 148,-0.2 -0.830 7.9-162.8-119.5 160.4 23.3 23.6 5.7 395 11 B F E +K 541 0A 14 146,-2.4 146,-2.3 -2,-0.3 47,-0.1 -0.994 7.3 179.6-143.4 135.7 19.6 23.8 5.3 396 12 B V - 0 0 2 -2,-0.3 144,-0.2 144,-0.2 33,-0.0 -0.900 39.2 -86.9-130.5 159.3 17.3 26.6 4.1 397 13 B P - 0 0 0 0, 0.0 31,-0.1 0, 0.0 32,-0.1 -0.189 40.5-109.6 -62.0 160.1 13.5 26.8 3.7 398 14 B P S S+ 0 0 43 0, 0.0 326,-2.8 0, 0.0 2,-0.3 0.109 93.3 73.0 -80.8 27.5 11.9 25.7 0.4 399 15 B Y E +Ab 428 724G 62 29,-0.5 29,-1.7 324,-0.2 2,-0.3 -0.961 49.9 160.2-138.8 156.7 11.0 29.3 -0.5 400 16 B Y E -Ab 427 725G 36 324,-1.6 326,-3.0 -2,-0.3 2,-0.4 -0.972 25.3-133.8-163.7 166.5 12.8 32.5 -1.7 401 17 B I E -A 426 0G 0 25,-1.2 25,-2.4 -2,-0.3 2,-0.2 -0.991 28.1-114.1-131.9 142.2 12.2 35.8 -3.4 402 18 B D E > -A 425 0G 51 324,-0.4 4,-1.8 -2,-0.4 23,-0.2 -0.528 18.5-137.4 -71.6 137.8 14.3 37.4 -6.2 403 19 B M H > S+ 0 0 0 21,-2.7 4,-2.5 1,-0.2 5,-0.1 0.772 104.6 58.0 -70.1 -24.2 16.0 40.6 -5.1 404 20 B T H > S+ 0 0 40 20,-0.4 4,-2.7 2,-0.2 5,-0.2 0.943 106.3 49.1 -67.3 -45.6 15.1 42.3 -8.4 405 21 B A H > S+ 0 0 27 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.896 112.4 48.0 -59.6 -41.3 11.4 41.6 -7.6 406 22 B L H X S+ 0 0 0 -4,-1.8 4,-1.6 2,-0.2 -1,-0.2 0.924 110.7 50.9 -66.3 -44.4 11.9 43.0 -4.1 407 23 B A H <>S+ 0 0 0 -4,-2.5 5,-2.7 1,-0.2 -2,-0.2 0.915 111.2 47.9 -59.2 -45.5 13.6 46.1 -5.4 408 24 B E H ><5S+ 0 0 127 -4,-2.7 3,-1.0 1,-0.2 -1,-0.2 0.891 112.1 49.2 -64.6 -37.6 10.9 46.8 -7.9 409 25 B A H 3<5S+ 0 0 41 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.759 115.3 45.4 -71.8 -24.0 8.2 46.3 -5.2 410 26 B R T 3<5S- 0 0 39 -4,-1.6 -1,-0.2 2,-0.1 -2,-0.2 0.221 113.2-117.8-102.4 11.6 10.2 48.7 -3.0 411 27 B N T < 5S+ 0 0 154 -3,-1.0 2,-0.3 1,-0.2 -3,-0.2 0.914 71.1 130.3 51.1 50.7 10.8 51.3 -5.7 412 28 B V < - 0 0 42 -5,-2.7 -1,-0.2 -6,-0.1 -2,-0.1 -0.945 69.8 -95.6-130.3 149.4 14.6 50.9 -5.5 413 29 B D >> - 0 0 95 -2,-0.3 3,-2.9 1,-0.2 4,-0.6 -0.521 32.2-132.2 -66.8 123.4 17.1 50.3 -8.4 414 30 B P H >> S+ 0 0 33 0, 0.0 4,-2.4 0, 0.0 3,-0.9 0.782 105.3 65.5 -46.6 -29.1 17.6 46.5 -8.5 415 31 B G H 3>>S+ 0 0 24 1,-0.2 5,-2.5 2,-0.2 4,-2.1 0.754 86.3 67.5 -67.8 -25.2 21.4 47.3 -8.6 416 32 B K H <4>S+ 0 0 113 -3,-2.9 5,-1.3 3,-0.2 -1,-0.2 0.805 113.4 32.7 -65.3 -26.2 21.3 48.7 -5.1 417 33 B F H <<>S+ 0 0 20 -3,-0.9 6,-2.4 -4,-0.6 5,-1.3 0.904 123.2 42.2 -92.3 -56.1 20.5 45.1 -3.9 418 34 B H H <5S+ 0 0 39 -4,-2.4 -3,-0.2 4,-0.2 -2,-0.2 0.877 139.1 11.6 -59.3 -41.2 22.4 43.0 -6.5 419 35 B I T <5S+ 0 0 110 -4,-2.1 -3,-0.2 -5,-0.2 -1,-0.1 0.792 125.0 57.6-106.7 -42.8 25.5 45.2 -6.4 420 36 B G T - 0 0 13 0, 0.0 3,-1.9 0, 0.0 305,-0.1 -0.474 39.1-100.7 -86.3 163.7 6.4 30.2 6.8 431 47 B I T 3 S+ 0 0 36 1,-0.3 324,-0.0 303,-0.3 304,-0.0 0.594 116.1 74.8 -60.9 -12.1 5.4 30.1 10.5 432 48 B S T 3 S+ 0 0 9 316,-0.1 323,-3.4 1,-0.1 2,-0.4 0.427 91.9 66.9 -80.7 2.5 5.2 26.3 10.3 433 49 B Q < + 0 0 4 -3,-1.9 2,-0.2 321,-0.2 321,-0.1 -0.983 61.4 163.4-129.3 124.3 9.0 26.3 10.3 434 50 B D > - 0 0 5 -2,-0.4 4,-2.0 90,-0.0 5,-0.2 -0.559 57.3 -76.6-124.0-171.2 11.3 27.3 13.2 435 51 B I H > S+ 0 0 2 29,-0.4 4,-2.7 1,-0.2 5,-0.2 0.806 129.9 55.1 -62.0 -27.1 14.9 26.9 14.3 436 52 B V H > S+ 0 0 2 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.943 105.5 52.9 -68.1 -45.6 14.2 23.3 15.3 437 53 B T H > S+ 0 0 0 1,-0.2 4,-1.6 2,-0.2 -2,-0.2 0.909 116.1 39.0 -52.9 -47.2 12.8 22.6 11.9 438 54 B F H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.885 116.2 49.7 -73.7 -41.3 16.0 23.9 10.3 439 55 B A H X S+ 0 0 3 -4,-2.7 4,-2.6 -5,-0.2 5,-0.2 0.898 111.6 49.6 -65.4 -41.0 18.4 22.4 12.8 440 56 B A H X S+ 0 0 0 -4,-3.2 4,-2.0 -5,-0.2 -1,-0.2 0.909 113.0 46.1 -65.4 -43.1 16.8 19.0 12.6 441 57 B N H X S+ 0 0 27 -4,-1.6 4,-0.9 -5,-0.3 -2,-0.2 0.897 114.7 47.5 -68.0 -38.2 16.9 18.9 8.8 442 58 B A H >X S+ 0 0 1 -4,-2.3 3,-0.6 1,-0.2 4,-0.5 0.944 114.4 45.3 -68.4 -46.6 20.5 20.2 8.7 443 59 B A H >X S+ 0 0 0 -4,-2.6 3,-1.4 1,-0.2 4,-1.0 0.882 105.6 60.6 -64.8 -39.2 21.8 17.7 11.3 444 60 B E H 3< S+ 0 0 64 -4,-2.0 -1,-0.2 1,-0.3 3,-0.2 0.804 95.5 63.6 -60.0 -28.4 20.0 14.7 9.7 445 61 B A H << S+ 0 0 41 -4,-0.9 -1,-0.3 -3,-0.6 -2,-0.2 0.798 114.9 30.1 -67.1 -26.6 22.0 15.2 6.5 446 62 B I H << S+ 0 0 6 -3,-1.4 2,-0.6 -4,-0.5 -1,-0.2 0.438 95.4 100.0-114.7 1.3 25.2 14.5 8.4 447 63 B L < - 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