==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-MAR-09 3GMF . COMPND 2 MOLECULE: PROTEIN-DISULFIDE ISOMERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS; . AUTHOR Y.PATSKOVSKY,U.A.RAMAGOPAL,R.TORO,C.MORANO,J.FREEMAN,S.CHANG . 196 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9642.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 154 78.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 13 6.6 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 . 1 0.5 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 . 16 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 86 43.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 3.1 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 1 2 1 0 1 0 0 1 2 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 0 1 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 44 A L 0 0 134 0, 0.0 4,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 154.1 24.6 17.2 60.0 2 45 A A > - 0 0 67 1,-0.2 3,-1.9 2,-0.1 148,-0.0 -0.058 360.0 -68.9 -63.6 162.7 27.8 15.3 59.1 3 46 A D T 3 S+ 0 0 74 1,-0.3 -1,-0.2 51,-0.0 3,-0.1 -0.244 124.2 24.8 -58.4 138.7 29.2 15.0 55.5 4 47 A G T 3 S+ 0 0 0 1,-0.2 51,-2.3 -3,-0.1 2,-0.4 0.489 104.4 100.9 79.9 2.1 27.1 13.0 53.2 5 48 A H E < +A 54 0A 32 -3,-1.9 2,-0.4 49,-0.2 -1,-0.2 -0.978 46.8 176.7-115.3 135.4 24.0 13.8 55.3 6 49 A H E -A 53 0A 28 47,-1.9 47,-3.0 -2,-0.4 2,-0.5 -0.993 16.2-146.4-140.7 133.6 21.5 16.4 54.3 7 50 A L E -A 52 0A 42 -2,-0.4 2,-0.5 45,-0.2 45,-0.2 -0.856 6.6-166.1-109.2 128.0 18.2 17.4 56.0 8 51 A L E +A 51 0A 31 43,-3.1 43,-2.5 -2,-0.5 2,-0.1 -0.941 62.5 0.2-106.7 123.1 15.1 18.6 54.3 9 52 A G S S- 0 0 33 -2,-0.5 41,-0.2 41,-0.2 36,-0.1 -0.399 108.8 -13.3 94.6-171.9 12.5 20.2 56.6 10 53 A N > - 0 0 90 39,-0.3 3,-1.8 34,-0.3 -2,-0.1 -0.497 45.8-147.9 -78.2 124.8 12.4 20.9 60.3 11 54 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 39,-0.1 0.752 101.1 52.1 -58.2 -28.6 15.0 19.1 62.6 12 55 A A T 3 S+ 0 0 87 37,-0.1 2,-0.1 3,-0.0 -2,-0.1 0.406 78.9 122.8 -90.4 -0.1 12.5 19.0 65.4 13 56 A A < - 0 0 13 -3,-1.8 37,-0.2 1,-0.1 35,-0.1 -0.405 65.7-130.9 -62.4 138.2 9.7 17.3 63.3 14 57 A K S S+ 0 0 157 33,-0.3 2,-0.7 34,-0.1 35,-0.2 0.865 89.7 64.9 -66.1 -40.1 8.7 14.0 64.9 15 58 A L E -b 49 0A 0 33,-1.1 35,-2.5 28,-0.1 2,-0.6 -0.761 65.3-174.2 -89.2 115.7 8.9 11.8 61.8 16 59 A R E -b 50 0A 59 -2,-0.7 157,-1.6 33,-0.2 2,-0.6 -0.932 4.4-165.9-111.3 112.3 12.5 11.5 60.6 17 60 A L E -bC 51 172A 0 33,-2.6 35,-3.2 -2,-0.6 2,-0.5 -0.872 3.7-162.0 -97.0 119.6 12.8 9.6 57.3 18 61 A V E -bC 52 171A 9 153,-2.7 153,-2.1 -2,-0.6 2,-0.5 -0.899 4.2-163.9-101.0 132.2 16.4 8.6 56.5 19 62 A E E -bC 53 170A 3 33,-2.7 35,-3.1 -2,-0.5 2,-0.7 -0.969 9.2-159.7-118.8 123.3 17.1 7.6 52.8 20 63 A F E +bC 54 169A 0 149,-3.1 149,-1.8 -2,-0.5 2,-0.3 -0.943 32.3 167.5-100.3 112.3 20.2 5.7 51.9 21 64 A V E -b 55 0A 3 33,-2.4 35,-2.8 -2,-0.7 2,-0.4 -0.908 28.3-151.4-134.1 158.5 20.5 6.4 48.2 22 65 A S > - 0 0 0 -2,-0.3 3,-1.3 33,-0.2 6,-0.2 -0.990 16.9-139.7-134.1 135.4 23.1 6.1 45.3 23 66 A Y T 3 S+ 0 0 0 -2,-0.4 -1,-0.1 1,-0.3 34,-0.1 0.667 104.0 50.2 -67.5 -19.8 23.5 8.2 42.2 24 67 A T T 3 S+ 0 0 6 35,-0.1 -1,-0.3 4,-0.0 33,-0.0 0.337 87.4 102.8-100.0 4.9 24.2 5.2 40.0 25 68 A C <> - 0 0 1 -3,-1.3 4,-1.7 1,-0.1 3,-0.2 -0.790 58.9-154.9 -96.1 125.0 21.2 3.1 41.1 26 69 A P H > S+ 0 0 80 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.831 96.2 57.2 -67.8 -29.0 18.2 2.9 38.8 27 70 A H H > S+ 0 0 121 2,-0.2 4,-2.6 1,-0.2 5,-0.1 0.878 105.2 50.4 -67.8 -37.9 15.9 2.2 41.7 28 71 A C H > S+ 0 0 2 2,-0.2 4,-2.4 -6,-0.2 -1,-0.2 0.884 110.4 49.5 -68.0 -39.0 17.0 5.5 43.4 29 72 A S H X S+ 0 0 12 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.967 114.0 45.0 -60.8 -53.7 16.3 7.5 40.2 30 73 A H H X S+ 0 0 106 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.899 112.8 52.7 -55.1 -43.1 12.9 5.9 39.9 31 74 A F H X S+ 0 0 2 -4,-2.6 4,-2.4 2,-0.2 5,-0.3 0.902 107.3 51.0 -62.4 -43.3 12.2 6.5 43.6 32 75 A E H X S+ 0 0 4 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.928 112.2 46.2 -58.9 -46.7 13.1 10.2 43.4 33 76 A I H < S+ 0 0 69 -4,-2.1 4,-0.3 1,-0.2 -2,-0.2 0.912 117.9 43.9 -62.1 -42.2 10.7 10.7 40.4 34 77 A E H < S+ 0 0 94 -4,-2.4 4,-0.3 -5,-0.2 -2,-0.2 0.813 127.4 24.4 -72.2 -34.1 8.0 8.8 42.2 35 78 A S H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.2 5,-0.3 0.729 92.1 85.7-109.8 -29.6 8.3 10.3 45.7 36 79 A E H X S+ 0 0 25 -4,-2.3 4,-1.7 -5,-0.3 5,-0.1 0.873 97.5 42.5 -50.1 -49.4 9.9 13.8 45.7 37 80 A G H > S+ 0 0 39 -4,-0.3 4,-2.4 -5,-0.3 5,-0.3 0.942 115.2 47.2 -62.8 -51.8 6.7 15.7 45.2 38 81 A Q H > S+ 0 0 91 -4,-0.3 4,-2.1 1,-0.2 5,-0.3 0.840 111.8 49.9 -64.9 -37.4 4.4 13.8 47.5 39 82 A L H X>S+ 0 0 4 -4,-2.5 5,-2.2 3,-0.2 4,-1.5 0.887 112.0 50.2 -67.1 -39.4 6.9 13.8 50.4 40 83 A K H <>S+ 0 0 91 -4,-1.7 5,-3.0 -5,-0.3 -2,-0.2 0.971 120.6 31.0 -62.3 -56.3 7.3 17.6 50.0 41 84 A I H <5S+ 0 0 129 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.850 125.2 44.5 -76.2 -33.8 3.6 18.5 50.0 42 85 A G H <5S- 0 0 38 -4,-2.1 -1,-0.2 -5,-0.3 -3,-0.2 0.777 134.3 -0.3 -79.1 -29.0 2.4 15.7 52.2 43 86 A M T <>S+ 0 0 3 -4,-1.5 5,-1.9 -5,-0.3 6,-1.5 0.735 124.8 46.6-132.4 -50.1 5.0 15.8 55.0 44 87 A V T > S- 0 0 43 1,-0.0 4,-2.5 0, 0.0 -1,-0.2 -0.937 80.8 -92.3-161.9 165.8 31.2 2.9 43.2 60 103 A P H > S+ 0 0 25 0, 0.0 4,-1.7 0, 0.0 5,-0.1 0.729 122.1 56.0 -69.9 -21.0 33.6 5.6 41.9 61 104 A I H > S+ 0 0 5 2,-0.2 4,-2.2 1,-0.1 5,-0.2 0.942 110.5 45.3 -69.5 -50.5 31.0 7.0 39.4 62 105 A D H > S+ 0 0 1 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.918 111.6 53.9 -48.0 -50.5 28.6 7.5 42.3 63 106 A M H X S+ 0 0 25 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.888 105.9 52.4 -55.6 -44.4 31.5 9.0 44.3 64 107 A T H X S+ 0 0 0 -4,-1.7 4,-1.5 2,-0.2 -1,-0.2 0.931 112.3 44.4 -61.6 -46.8 32.2 11.5 41.5 65 108 A V H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.922 112.2 53.1 -61.4 -42.8 28.6 12.7 41.5 66 109 A A H X S+ 0 0 0 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.837 103.6 56.6 -66.4 -31.6 28.5 12.8 45.3 67 110 A L H X S+ 0 0 0 -4,-2.3 4,-0.7 -5,-0.2 -1,-0.2 0.951 110.2 46.3 -60.8 -43.5 31.7 15.0 45.4 68 111 A I H >X S+ 0 0 0 -4,-1.5 3,-1.4 1,-0.2 4,-0.8 0.965 114.4 44.4 -63.6 -55.4 29.8 17.5 43.1 69 112 A T H 3< S+ 0 0 0 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.825 115.5 49.6 -63.8 -29.0 26.5 17.5 45.1 70 113 A N H 3< S+ 0 0 23 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.2 0.552 101.0 63.2 -86.3 -4.4 28.4 17.8 48.4 71 114 A a H << S+ 0 0 41 -3,-1.4 -1,-0.2 -4,-0.7 -2,-0.2 0.660 88.6 82.5 -95.3 -15.8 30.7 20.7 47.4 72 115 A V S < S- 0 0 18 -4,-0.8 5,-0.1 -3,-0.3 4,-0.0 -0.427 96.4 -84.9 -81.7 156.6 27.8 23.1 46.9 73 116 A P >> - 0 0 80 0, 0.0 3,-2.6 0, 0.0 4,-1.2 -0.309 43.7-107.3 -55.4 146.1 26.2 25.1 49.8 74 117 A P H 3> S+ 0 0 101 0, 0.0 4,-0.7 0, 0.0 3,-0.3 0.815 118.8 61.7 -42.0 -41.4 23.4 23.3 51.7 75 118 A S H 34 S+ 0 0 119 1,-0.2 4,-0.1 2,-0.1 -3,-0.0 0.474 110.0 40.7 -70.9 -3.7 20.7 25.5 50.1 76 119 A R H <> S+ 0 0 74 -3,-2.6 4,-2.1 -7,-0.1 3,-0.3 0.553 93.3 85.9-113.6 -20.7 21.7 24.2 46.7 77 120 A F H X S+ 0 0 0 -4,-1.2 4,-3.4 -3,-0.3 5,-0.2 0.890 88.2 49.1 -45.0 -55.7 22.2 20.4 47.6 78 121 A F H X S+ 0 0 34 -4,-0.7 4,-2.3 1,-0.2 -1,-0.2 0.856 110.7 47.9 -66.1 -37.5 18.6 19.4 47.2 79 122 A T H > S+ 0 0 88 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.919 117.9 42.8 -64.5 -42.5 18.1 20.9 43.8 80 123 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.915 113.8 50.0 -70.9 -46.2 21.3 19.4 42.5 81 124 A H H X S+ 0 0 1 -4,-3.4 4,-2.0 -5,-0.2 -2,-0.2 0.927 113.2 47.5 -54.1 -48.9 20.8 16.0 44.1 82 125 A T H X S+ 0 0 22 -4,-2.3 4,-3.8 -5,-0.2 5,-0.3 0.894 109.6 54.4 -63.0 -40.2 17.3 15.8 42.6 83 126 A A H X S+ 0 0 21 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.938 109.1 46.3 -60.4 -50.4 18.6 16.9 39.2 84 127 A F H < S+ 0 0 0 -4,-2.5 -1,-0.2 2,-0.2 -2,-0.2 0.888 118.2 44.0 -57.5 -40.4 21.2 14.1 39.1 85 128 A M H >< S+ 0 0 2 -4,-2.0 3,-1.1 -5,-0.2 4,-0.2 0.944 117.0 43.3 -72.0 -49.8 18.6 11.6 40.2 86 129 A R H 3< S+ 0 0 113 -4,-3.8 3,-0.3 1,-0.2 -2,-0.2 0.867 120.4 41.9 -63.5 -36.3 15.8 12.8 37.9 87 130 A S T >X S+ 0 0 19 -4,-2.8 3,-1.2 -5,-0.3 4,-1.1 0.170 77.4 120.2 -99.2 19.0 18.0 13.1 34.9 88 131 A Q H X> S+ 0 0 14 -3,-1.1 4,-2.6 1,-0.3 3,-0.9 0.881 71.2 55.7 -49.2 -47.6 19.9 9.9 35.5 89 132 A A H 34 S+ 0 0 79 -3,-0.3 4,-0.3 1,-0.3 -1,-0.3 0.814 105.4 55.0 -58.6 -29.1 18.9 8.3 32.1 90 133 A Q H <4 S+ 0 0 154 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.786 121.2 24.7 -73.9 -31.2 20.4 11.4 30.4 91 134 A W H << S+ 0 0 11 -4,-1.1 -2,-0.2 -3,-0.9 -1,-0.1 0.653 107.0 70.0-108.7 -17.5 23.9 11.1 32.0 92 135 A I >X + 0 0 26 -4,-2.6 3,-2.4 -5,-0.2 4,-0.6 0.506 63.8 106.7 -88.0 0.1 24.5 7.5 32.9 93 136 A G H >> + 0 0 30 -4,-0.3 4,-2.3 1,-0.3 3,-1.0 0.813 69.5 63.3 -47.7 -43.1 24.7 6.1 29.4 94 137 A P H 3> S+ 0 0 30 0, 0.0 4,-1.8 0, 0.0 -1,-0.3 0.712 89.5 69.7 -59.9 -20.0 28.5 5.5 29.5 95 138 A L H <4 S+ 0 0 70 -3,-2.4 -2,-0.2 1,-0.2 -3,-0.1 0.936 114.2 26.8 -59.1 -44.7 28.0 3.0 32.3 96 139 A A H << S+ 0 0 78 -3,-1.0 -1,-0.2 -4,-0.6 -3,-0.1 0.882 127.6 44.2 -78.7 -41.8 26.4 0.6 29.8 97 140 A N H < S+ 0 0 135 -4,-2.3 -2,-0.2 2,-0.0 -1,-0.1 0.595 84.2 105.4 -88.8 -16.9 28.1 1.8 26.6 98 141 A S < - 0 0 13 -4,-1.8 2,-0.2 -5,-0.2 -3,-0.0 -0.230 64.3-125.2 -68.4 157.0 31.8 2.2 27.6 99 142 A T > - 0 0 82 1,-0.1 4,-2.5 0, 0.0 3,-0.4 -0.512 29.4 -95.9 -93.5 170.4 34.4 -0.3 26.5 100 143 A E H > S+ 0 0 144 1,-0.2 4,-2.2 2,-0.2 -1,-0.1 0.903 123.3 52.2 -47.4 -50.5 36.9 -2.4 28.6 101 144 A A H > S+ 0 0 71 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.849 111.2 47.3 -64.6 -31.8 39.7 0.1 28.1 102 145 A Q H >4 S+ 0 0 72 -3,-0.4 3,-1.0 1,-0.2 4,-0.4 0.945 110.8 51.5 -70.3 -44.2 37.5 3.0 29.2 103 146 A R H >X S+ 0 0 76 -4,-2.5 3,-1.5 1,-0.3 4,-0.6 0.825 97.7 67.7 -62.7 -33.5 36.3 1.1 32.3 104 147 A Q H >< S+ 0 0 92 -4,-2.2 3,-0.9 1,-0.3 4,-0.3 0.843 95.5 56.5 -54.2 -38.0 39.9 0.3 33.3 105 148 A R T << S+ 0 0 97 -3,-1.0 3,-0.3 -4,-0.7 -1,-0.3 0.694 99.5 59.1 -71.9 -19.2 40.5 3.9 34.1 106 149 A W T <4 S+ 0 0 1 -3,-1.5 -1,-0.2 -4,-0.4 -2,-0.2 0.692 113.7 35.5 -78.3 -18.3 37.6 4.1 36.5 107 150 A F S << S+ 0 0 107 -3,-0.9 2,-0.3 -4,-0.6 -1,-0.2 0.230 111.1 59.1-125.4 11.4 39.0 1.4 38.8 108 151 A N S S+ 0 0 86 -4,-0.3 2,-0.1 -3,-0.3 6,-0.0 -0.953 80.2 32.0-145.8 154.0 42.7 1.9 38.7 109 152 A G S S- 0 0 55 -2,-0.3 2,-0.0 4,-0.1 -4,-0.0 -0.377 96.4 -33.9 86.4-173.6 45.2 4.7 39.5 110 153 A T > - 0 0 87 -2,-0.1 4,-2.3 1,-0.1 5,-0.3 -0.308 62.2-101.7 -80.2 165.6 44.9 7.4 42.2 111 154 A F H > S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.900 121.8 49.6 -49.9 -48.5 41.7 9.0 43.4 112 155 A A H > S+ 0 0 35 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.919 110.3 48.6 -60.5 -46.9 42.4 12.1 41.3 113 156 A T H > S+ 0 0 70 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.935 115.5 43.0 -62.4 -48.1 43.2 10.3 38.0 114 157 A R H X S+ 0 0 62 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.876 112.3 52.7 -69.0 -37.3 40.1 8.1 38.1 115 158 A T H X S+ 0 0 4 -4,-2.2 4,-2.5 -5,-0.3 -1,-0.2 0.905 111.0 47.5 -65.5 -41.0 37.8 10.9 39.2 116 159 A R H X S+ 0 0 132 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.896 111.7 50.8 -64.9 -41.4 39.0 13.1 36.3 117 160 A A H X S+ 0 0 13 -4,-2.0 4,-2.9 -12,-0.2 -2,-0.2 0.902 112.9 46.0 -62.9 -44.2 38.6 10.1 33.8 118 161 A I H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.927 110.4 51.6 -64.6 -47.6 35.0 9.5 35.0 119 162 A A H <>S+ 0 0 0 -4,-2.5 5,-2.4 1,-0.2 6,-0.6 0.867 114.1 46.8 -59.7 -35.7 34.0 13.2 34.9 120 163 A S H ><5S+ 0 0 70 -4,-1.9 3,-1.3 3,-0.2 -2,-0.2 0.970 113.7 45.2 -66.8 -55.8 35.4 13.2 31.3 121 164 A D H 3<5S+ 0 0 29 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.819 117.7 44.2 -57.9 -36.2 33.6 10.0 30.2 122 165 A F T 3<5S- 0 0 6 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.399 107.5-126.0 -94.6 3.1 30.3 11.0 31.8 123 166 A R T <>5 + 0 0 162 -3,-1.3 4,-2.0 -4,-0.3 -3,-0.2 0.868 53.3 154.5 58.2 42.8 30.5 14.5 30.5 124 167 A F H >< + 0 0 0 -5,-2.4 4,-2.4 2,-0.2 5,-0.2 0.748 65.2 64.2 -74.7 -24.4 30.1 16.1 33.9 125 168 A Y H > S+ 0 0 27 -6,-0.6 4,-1.9 2,-0.2 -1,-0.2 0.962 109.6 39.3 -60.3 -50.0 31.9 19.3 32.9 126 169 A D H > S+ 0 0 85 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.899 114.5 54.1 -64.8 -44.9 29.1 20.0 30.3 127 170 A F H < S+ 0 0 29 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.902 115.9 38.5 -54.7 -45.2 26.3 18.8 32.7 128 171 A M H ><>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 3,-1.0 0.770 109.5 59.7 -83.4 -26.3 27.5 21.2 35.5 129 172 A A H ><5S+ 0 0 58 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.880 100.6 57.2 -64.4 -39.0 28.4 24.1 33.1 130 173 A A T 3<5S+ 0 0 83 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.525 109.2 48.2 -67.6 -5.8 24.7 24.1 32.0 131 174 A R T < 5S- 0 0 92 -3,-1.0 -1,-0.3 2,-0.2 -2,-0.2 0.016 127.3 -93.7-125.1 22.5 24.0 24.6 35.8 132 175 A G T < 5S+ 0 0 72 -3,-1.6 2,-0.7 1,-0.2 -3,-0.2 0.227 86.5 122.0 92.7 -13.4 26.4 27.5 36.4 133 176 A M < - 0 0 20 -5,-2.4 -2,-0.2 -6,-0.1 -1,-0.2 -0.762 49.0-152.5 -88.5 114.4 29.4 25.6 37.7 134 177 A D > - 0 0 84 -2,-0.7 4,-2.2 -3,-0.1 5,-0.2 -0.134 30.8 -95.7 -77.0 177.0 32.5 26.3 35.5 135 178 A R H > S+ 0 0 143 1,-0.2 4,-3.1 2,-0.2 5,-0.1 0.879 121.7 52.1 -61.5 -41.8 35.5 24.0 34.9 136 179 A S H > S+ 0 0 64 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.877 111.5 46.0 -65.3 -40.9 37.7 25.6 37.7 137 180 A T H > S+ 0 0 39 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.911 115.8 47.1 -67.0 -41.8 35.0 25.2 40.3 138 181 A L H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 -2,-0.2 0.904 108.0 55.9 -68.6 -40.0 34.3 21.6 39.2 139 182 A D H X S+ 0 0 66 -4,-3.1 4,-0.9 2,-0.2 -1,-0.2 0.893 108.6 47.4 -54.2 -46.0 38.1 20.8 39.2 140 183 A R H >< S+ 0 0 155 -4,-1.6 3,-0.5 2,-0.2 4,-0.4 0.912 112.7 49.7 -63.0 -45.2 38.4 21.9 42.8 141 184 A a H >< S+ 0 0 14 -4,-1.9 3,-1.2 1,-0.2 -2,-0.2 0.921 110.6 49.3 -58.8 -50.2 35.3 19.8 43.8 142 185 A L H 3< S+ 0 0 4 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.648 108.8 53.1 -67.7 -17.7 36.7 16.7 42.0 143 186 A S T << S+ 0 0 74 -4,-0.9 2,-2.4 -3,-0.5 -1,-0.2 0.460 75.1 112.6 -94.4 -3.6 40.1 17.0 43.6 144 187 A N <> + 0 0 66 -3,-1.2 4,-1.8 -4,-0.4 3,-0.2 -0.415 32.0 161.1 -73.8 74.8 38.6 17.1 47.2 145 188 A E H > + 0 0 90 -2,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.783 69.6 63.1 -65.5 -30.8 39.9 13.7 48.3 146 189 A A H > S+ 0 0 64 -3,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.924 106.4 44.6 -59.3 -46.6 39.4 14.7 52.0 147 190 A L H > S+ 0 0 16 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.889 109.1 56.2 -64.1 -42.0 35.7 14.9 51.3 148 191 A A H X S+ 0 0 7 -4,-1.8 4,-2.5 1,-0.2 -2,-0.2 0.904 107.0 50.6 -56.1 -42.8 35.8 11.6 49.3 149 192 A K H X S+ 0 0 134 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.867 110.1 49.3 -64.0 -36.5 37.2 10.0 52.4 150 193 A K H X S+ 0 0 120 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.879 111.1 48.7 -70.0 -39.9 34.5 11.4 54.6 151 194 A L H X S+ 0 0 0 -4,-2.6 4,-2.0 2,-0.2 -94,-0.4 0.888 111.1 51.3 -67.1 -38.4 31.8 10.2 52.2 152 195 A A H X S+ 0 0 35 -4,-2.5 4,-2.6 -5,-0.2 -2,-0.2 0.915 110.7 48.9 -60.2 -41.6 33.5 6.8 52.2 153 196 A A H X S+ 0 0 54 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.901 110.3 50.2 -66.7 -41.5 33.4 6.8 56.0 154 197 A E H X S+ 0 0 12 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.900 112.1 48.3 -61.3 -41.8 29.7 7.8 56.1 155 198 A T H X S+ 0 0 7 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.913 108.7 52.9 -65.5 -43.1 29.0 4.9 53.7 156 199 A D H X S+ 0 0 98 -4,-2.6 4,-3.2 1,-0.2 5,-0.2 0.869 105.2 56.3 -62.0 -36.4 31.0 2.5 55.8 157 200 A E H X>S+ 0 0 54 -4,-2.0 4,-2.7 2,-0.2 5,-0.6 0.898 108.0 47.8 -60.1 -44.3 28.8 3.6 58.8 158 201 A A H X5S+ 0 0 0 -4,-1.7 6,-1.7 2,-0.2 4,-1.4 0.914 115.0 44.9 -60.4 -46.5 25.7 2.6 56.9 159 202 A I H X5S+ 0 0 82 -4,-2.3 4,-1.1 4,-0.2 -2,-0.2 0.945 120.8 39.4 -64.1 -47.6 27.2 -0.7 55.9 160 203 A N H <5S+ 0 0 128 -4,-3.2 -2,-0.2 -5,-0.2 -3,-0.2 0.941 125.3 30.7 -73.5 -51.6 28.5 -1.5 59.4 161 204 A Q H <5S+ 0 0 112 -4,-2.7 -3,-0.2 -5,-0.2 -1,-0.2 0.853 133.7 25.7 -76.6 -35.1 25.8 -0.2 61.7 162 205 A Y H < S-CD 17 175A 17 3,-2.2 3,-2.3 -2,-0.4 -155,-0.2 -0.995 78.5 -20.7-121.8 125.5 12.0 5.6 60.2 173 216 A D T 3 S- 0 0 78 -157,-1.6 -1,-0.1 -2,-0.5 -156,-0.1 0.862 131.5 -46.0 45.9 47.3 12.7 6.8 63.7 174 217 A G T 3 S+ 0 0 55 -158,-0.3 2,-0.6 1,-0.2 -1,-0.3 0.358 111.9 115.3 83.8 -4.3 15.8 4.6 63.9 175 218 A I E < -D 172 0A 117 -3,-2.3 -3,-2.2 3,-0.0 2,-0.4 -0.892 62.6-134.9-102.7 122.0 14.3 1.4 62.5 176 219 A L E -D 171 0A 62 -2,-0.6 2,-0.9 -5,-0.2 -5,-0.3 -0.607 28.2-122.5 -73.0 128.0 15.7 0.1 59.2 177 220 A L > - 0 0 16 -7,-3.0 3,-1.2 -2,-0.4 -7,-0.4 -0.664 20.8-142.0 -85.3 106.7 12.7 -0.9 57.0 178 221 A A T 3 S+ 0 0 91 -2,-0.9 3,-0.1 1,-0.2 -1,-0.0 -0.305 81.8 5.5 -55.6 142.2 12.8 -4.5 55.9 179 222 A G T 3 S+ 0 0 70 1,-0.1 2,-0.7 2,-0.1 -1,-0.2 0.610 97.1 124.6 59.5 19.8 11.6 -5.2 52.4 180 223 A T < + 0 0 4 -3,-1.2 -10,-0.4 1,-0.1 -1,-0.1 -0.881 12.4 133.2-121.1 97.9 11.2 -1.5 51.6 181 224 A H + 0 0 77 -2,-0.7 2,-0.3 -12,-0.1 -1,-0.1 0.112 62.2 39.9-134.7 23.6 13.1 -0.3 48.5 182 225 A D S > S- 0 0 73 1,-0.1 4,-2.0 -151,-0.1 3,-0.2 -0.959 86.4 -97.0-160.2 172.9 10.6 1.8 46.5 183 226 A W H > S+ 0 0 21 -2,-0.3 4,-3.0 1,-0.2 -1,-0.1 0.880 117.0 59.8 -66.1 -35.5 7.9 4.4 46.9 184 227 A A H 4 S+ 0 0 76 1,-0.2 -1,-0.2 2,-0.2 -4,-0.0 0.875 114.2 36.1 -62.6 -39.5 5.1 1.8 46.7 185 228 A S H > S+ 0 0 33 -3,-0.2 4,-0.6 2,-0.1 -1,-0.2 0.777 120.5 48.6 -80.1 -32.7 6.4 -0.0 49.8 186 229 A L H >X S+ 0 0 0 -4,-2.0 4,-1.8 2,-0.1 3,-0.9 0.935 98.2 64.7 -72.9 -48.9 7.6 3.1 51.6 187 230 A R H 3X S+ 0 0 106 -4,-3.0 4,-2.9 1,-0.3 5,-0.3 0.843 98.2 51.8 -52.2 -45.8 4.5 5.3 51.4 188 231 A P H 3> S+ 0 0 75 0, 0.0 4,-2.2 0, 0.0 -1,-0.3 0.864 110.1 51.3 -62.3 -31.9 2.1 3.2 53.5 189 232 A Q H < S+ 0 0 40 -4,-1.3 3,-0.9 -3,-0.2 -2,-0.2 0.872 114.4 49.3 -70.8 -42.9 3.1 7.0 61.2 194 237 A L H 3< S+ 0 0 42 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.868 116.5 43.1 -65.7 -34.7 1.7 10.4 60.1 195 238 A N T 3< 0 0 131 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.109 360.0 360.0-103.3 20.5 -1.9 9.3 60.8 196 239 A E < 0 0 176 -3,-0.9 -3,-0.1 -5,-0.0 -4,-0.0 -0.332 360.0 360.0 -63.0 360.0 -1.4 7.4 64.1