==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 08-JUL-10 3NVJ . COMPND 2 MOLECULE: ENDOPLASMIC OXIDOREDUCTIN-1; . SOURCE 2 ORGANISM_SCIENTIFIC: SACCHAROMYCES CEREVISIAE; . AUTHOR D.FASS,O.VONSHAK . 351 2 4 2 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 270 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 28 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 160 45.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 2 0 0 1 0 1 0 0 2 1 0 0 0 0 0 1 0 1 0 0 0 2 0 0 0 1 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 54 A G > 0 0 72 0, 0.0 3,-0.5 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 -77.0 63.3 -3.0 13.4 2 55 A S T >> + 0 0 87 1,-0.2 4,-1.1 2,-0.1 3,-0.7 0.612 360.0 94.5 -45.9 -10.0 62.3 -6.5 14.5 3 56 A F H >> + 0 0 70 1,-0.2 3,-3.0 2,-0.2 4,-1.0 0.944 69.1 59.6 -42.7 -87.1 64.2 -7.2 11.2 4 57 A N H <> S+ 0 0 129 -3,-0.5 4,-1.2 1,-0.3 -1,-0.2 0.547 101.0 56.9 -15.2 -43.4 67.6 -7.9 12.7 5 58 A E H <> S+ 0 0 75 -3,-0.7 4,-2.8 -4,-0.3 3,-0.4 0.917 107.5 46.0 -65.6 -45.4 66.2 -10.9 14.8 6 59 A L H S+ 0 0 0 -4,-0.5 4,-2.2 -5,-0.3 5,-0.2 0.602 89.5 83.0-120.0 -18.2 69.2 -21.6 10.0 14 67 A R H X S+ 0 0 95 -4,-1.4 4,-2.4 -3,-0.3 5,-0.3 0.944 90.1 51.2 -58.3 -51.9 70.0 -21.2 6.3 15 68 A D H X S+ 0 0 122 -4,-0.6 4,-1.8 1,-0.2 -1,-0.2 0.930 115.2 41.9 -51.5 -52.0 72.6 -23.9 5.9 16 69 A D H > S+ 0 0 74 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.852 112.3 53.4 -65.8 -37.5 70.4 -26.6 7.5 17 70 A L H X S+ 0 0 2 -4,-2.2 4,-3.3 2,-0.2 3,-0.3 0.946 108.4 50.1 -64.2 -46.1 67.2 -25.6 5.7 18 71 A S H X S+ 0 0 55 -4,-2.4 4,-0.6 1,-0.3 -2,-0.2 0.943 110.2 49.3 -57.5 -48.6 68.9 -25.8 2.3 19 72 A A H < S+ 0 0 56 -4,-1.8 4,-0.4 -5,-0.3 -1,-0.3 0.801 114.0 48.2 -60.6 -28.7 70.2 -29.2 3.0 20 73 A L H >< S+ 0 0 3 -4,-1.4 3,-1.7 -3,-0.3 6,-0.5 0.936 107.3 52.7 -75.7 -49.8 66.7 -30.2 4.1 21 74 A L H 3< S+ 0 0 16 -4,-3.3 -1,-0.2 1,-0.3 -2,-0.2 0.531 107.1 55.9 -64.9 -5.4 65.0 -28.7 1.1 22 75 A K T 3< S+ 0 0 130 -4,-0.6 -1,-0.3 -5,-0.2 -2,-0.2 0.601 83.5 112.7 -99.6 -16.4 67.4 -30.8 -1.1 23 76 A S S <> S- 0 0 16 -3,-1.7 4,-1.4 -4,-0.4 3,-0.1 -0.076 84.5-110.0 -54.2 154.4 66.4 -34.0 0.6 24 77 A D T 4 S+ 0 0 64 1,-0.2 4,-0.4 2,-0.2 3,-0.3 0.875 117.9 57.9 -55.6 -37.5 64.5 -36.6 -1.5 25 78 A F T 4 S+ 0 0 11 1,-0.2 3,-0.4 2,-0.1 -1,-0.2 0.938 119.4 26.3 -58.0 -51.4 61.4 -35.9 0.5 26 79 A F T 4 S+ 0 0 0 -6,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.381 102.6 84.0 -95.4 2.9 61.3 -32.1 -0.3 27 80 A K S < S+ 0 0 42 -4,-1.4 82,-2.0 -3,-0.3 83,-0.7 0.513 85.3 57.7 -87.8 -1.1 63.1 -32.2 -3.6 28 81 A Y E -A 108 0A 40 -3,-0.4 2,-0.4 -4,-0.4 80,-0.2 -0.982 58.4-172.4-130.7 141.5 60.1 -33.0 -5.8 29 82 A F E -A 107 0A 0 78,-1.3 78,-2.7 -2,-0.4 2,-0.5 -0.978 27.0-120.0-130.1 144.4 56.8 -31.3 -6.2 30 83 A R E -A 106 0A 71 -2,-0.4 2,-0.4 76,-0.2 76,-0.2 -0.714 33.6-174.0 -86.2 125.4 53.7 -32.5 -8.2 31 84 A L E -A 105 0A 6 74,-3.8 74,-2.4 -2,-0.5 2,-0.3 -0.984 26.5-116.3-129.6 132.1 52.7 -30.2 -11.0 32 85 A D E -A 104 0A 80 -2,-0.4 72,-0.2 72,-0.2 74,-0.0 -0.426 18.3-151.8 -65.9 121.0 49.7 -30.3 -13.3 33 86 A L S S+ 0 0 92 70,-1.0 2,-0.3 -2,-0.3 71,-0.1 0.969 80.2 52.8 -55.2 -67.0 50.6 -30.9 -17.0 34 87 A Y S S- 0 0 174 69,-0.6 2,-0.5 2,-0.0 -2,-0.0 -0.609 76.4-153.5 -77.9 129.4 47.6 -29.2 -18.7 35 88 A K - 0 0 57 -2,-0.3 2,-0.7 241,-0.1 -2,-0.0 -0.909 4.4-161.4-107.7 125.2 47.0 -25.6 -17.5 36 89 A Q - 0 0 160 -2,-0.5 2,-1.0 237,-0.1 240,-0.2 -0.868 1.8-165.3-110.0 105.1 43.5 -24.2 -17.7 37 90 A a > - 0 0 2 -2,-0.7 2,-1.3 239,-0.3 3,-1.0 -0.767 2.2-165.1 -89.6 103.3 43.5 -20.4 -17.6 38 91 A S T 3 S+ 0 0 88 -2,-1.0 239,-0.1 1,-0.2 -2,-0.1 -0.739 75.2 63.5 -89.6 90.8 39.9 -19.4 -16.9 39 92 A F T 3 S+ 0 0 53 -2,-1.3 5,-0.3 7,-0.0 7,-0.3 0.170 77.8 77.8 178.8 -21.4 40.2 -15.7 -17.8 40 93 A W S < S+ 0 0 115 -3,-1.0 3,-0.2 3,-0.1 -2,-0.1 0.117 82.5 81.1 -91.4 21.5 41.0 -15.8 -21.5 41 94 A D S S+ 0 0 120 1,-0.2 2,-3.5 2,-0.0 -1,-0.1 0.840 98.5 21.4 -86.8 -97.5 37.4 -16.5 -22.3 42 95 A A S S- 0 0 100 1,-0.1 -1,-0.2 2,-0.0 -2,-0.1 -0.297 111.5-124.7 -73.0 56.6 35.1 -13.5 -22.3 43 96 A N + 0 0 112 -2,-3.5 -3,-0.1 -3,-0.2 -1,-0.1 0.537 42.8 175.7 -5.4 134.1 38.3 -11.6 -22.8 44 97 A D S S- 0 0 132 -5,-0.3 -1,-0.1 2,-0.0 -4,-0.1 0.483 72.6 -71.5-122.3 -22.1 39.3 -8.7 -20.5 45 98 A G + 0 0 20 1,-0.1 -5,-0.1 78,-0.0 81,-0.1 0.229 68.1 163.4 147.4 -15.1 42.7 -8.0 -22.1 46 99 A L - 0 0 12 -7,-0.3 2,-0.4 1,-0.1 -1,-0.1 -0.034 33.5-142.7 -38.6 102.1 45.0 -10.9 -21.2 47 100 A b + 0 0 22 1,-0.2 -1,-0.1 5,-0.1 79,-0.1 -0.574 31.2 168.9 -75.3 123.5 47.8 -10.4 -23.8 48 101 A L + 0 0 75 -2,-0.4 2,-0.6 75,-0.0 -1,-0.2 0.512 40.8 114.9-110.7 -10.7 49.1 -13.7 -25.2 49 102 A N S > S- 0 0 119 1,-0.2 3,-3.0 3,-0.1 4,-0.2 -0.492 74.7-126.7 -65.8 109.4 51.2 -12.1 -28.0 50 103 A R G > S+ 0 0 127 -2,-0.6 3,-1.2 1,-0.3 4,-0.2 0.606 103.8 70.7 -28.6 -29.1 54.8 -12.9 -27.2 51 104 A A G 3 S+ 0 0 87 1,-0.3 3,-0.4 2,-0.1 -1,-0.3 0.857 103.9 40.0 -63.4 -34.8 55.7 -9.2 -27.5 52 105 A b G < S+ 0 0 22 -3,-3.0 71,-3.4 1,-0.2 72,-0.3 0.054 105.0 67.8-102.1 20.8 53.8 -8.3 -24.3 53 106 A S S < S+ 0 0 18 -3,-1.2 67,-1.7 69,-0.2 2,-0.4 0.290 86.2 80.0-120.7 5.9 54.9 -11.4 -22.3 54 107 A V B S-C 119 0B 23 -3,-0.4 65,-0.2 65,-0.3 2,-0.2 -0.941 81.7-117.1-121.8 136.7 58.6 -10.5 -22.0 55 108 A D - 0 0 29 63,-4.0 3,-0.2 -2,-0.4 65,-0.1 -0.522 24.3-136.7 -67.5 132.9 60.3 -8.1 -19.6 56 109 A V S S+ 0 0 121 -2,-0.2 -1,-0.1 1,-0.1 -4,-0.0 0.124 74.5 108.2 -80.9 24.0 61.8 -5.4 -21.7 57 110 A V S S+ 0 0 55 61,-0.2 -1,-0.1 2,-0.0 -3,-0.0 0.953 77.4 32.8 -59.9 -90.2 65.0 -5.5 -19.7 58 111 A E S S- 0 0 25 -3,-0.2 2,-1.1 1,-0.1 3,-0.1 -0.150 92.0-112.7 -61.6 160.7 67.5 -7.1 -22.0 59 112 A D > - 0 0 99 1,-0.2 3,-1.5 3,-0.1 -1,-0.1 -0.770 35.2-168.9 -99.2 86.8 67.1 -6.5 -25.8 60 113 A W G > S+ 0 0 19 -2,-1.1 3,-1.9 1,-0.3 -1,-0.2 0.791 77.9 62.6 -48.3 -40.9 66.1 -10.0 -26.7 61 114 A D G 3 S+ 0 0 145 1,-0.3 -1,-0.3 -3,-0.1 7,-0.0 0.887 99.8 56.8 -54.2 -38.1 66.4 -9.6 -30.4 62 115 A T G < S+ 0 0 114 -3,-1.5 -1,-0.3 2,-0.0 -2,-0.2 0.083 101.9 77.4 -81.7 24.0 70.1 -8.9 -29.9 63 116 A L S < S- 0 0 26 -3,-1.9 5,-0.1 1,-0.1 4,-0.1 -0.872 87.7 -92.8-130.6 164.2 70.5 -12.2 -28.2 64 117 A P > - 0 0 39 0, 0.0 3,-1.2 0, 0.0 4,-0.1 -0.251 35.8-110.9 -72.6 164.0 70.8 -15.9 -29.2 65 118 A E G > S+ 0 0 166 1,-0.3 3,-2.7 2,-0.2 2,-0.7 0.967 115.0 59.3 -57.6 -54.4 67.8 -18.2 -29.5 66 119 A Y G 3 S+ 0 0 154 1,-0.3 -1,-0.3 5,-0.1 0, 0.0 0.182 104.6 53.0 -64.7 21.3 68.9 -20.3 -26.5 67 120 A W G < S+ 0 0 53 -3,-1.2 -1,-0.3 -2,-0.7 -2,-0.2 0.248 80.3 115.7-134.7 3.9 68.7 -17.2 -24.3 68 121 A Q S X> S- 0 0 16 -3,-2.7 3,-3.4 -4,-0.1 4,-1.9 -0.473 82.8-106.8 -76.8 150.2 65.2 -16.1 -25.1 69 122 A P H 3> S+ 0 0 17 0, 0.0 4,-2.3 0, 0.0 50,-0.2 0.849 118.5 69.8 -42.5 -42.3 62.6 -16.1 -22.3 70 123 A E H 34 S+ 0 0 97 1,-0.2 211,-0.1 2,-0.2 -4,-0.1 0.751 112.3 29.9 -49.8 -26.2 61.1 -19.2 -24.0 71 124 A I H X4 S+ 0 0 76 -3,-3.4 3,-1.2 -6,-0.2 -1,-0.2 0.794 112.2 60.1-104.2 -39.0 64.2 -21.1 -22.9 72 125 A L H 3< S+ 0 0 9 -4,-1.9 -2,-0.2 1,-0.3 46,-0.1 0.857 110.2 45.0 -60.4 -34.1 65.3 -19.3 -19.7 73 126 A G T 3< S+ 0 0 4 -4,-2.3 209,-1.8 44,-0.4 208,-1.1 -0.275 93.4 102.1-106.6 46.5 61.9 -20.2 -18.1 74 127 A S S < S- 0 0 36 -3,-1.2 206,-0.0 207,-0.2 -3,-0.0 -0.968 70.6-113.2-128.9 143.1 61.6 -23.8 -19.1 75 128 A F - 0 0 42 -2,-0.4 2,-0.6 1,-0.1 3,-0.1 0.020 28.8-111.4 -63.8 177.3 62.3 -26.9 -17.1 76 129 A N >> - 0 0 59 1,-0.2 3,-2.0 32,-0.1 4,-0.7 -0.939 24.9-148.4-116.1 103.1 65.1 -29.4 -17.9 77 130 A N G >4 S+ 0 0 127 -2,-0.6 3,-0.6 1,-0.3 -1,-0.2 0.851 87.3 68.8 -31.2 -74.1 63.4 -32.6 -19.2 78 131 A D G 34 S+ 0 0 143 1,-0.2 -1,-0.3 -3,-0.1 -3,-0.0 0.569 102.8 47.7 -22.3 -32.2 66.0 -35.1 -17.9 79 132 A T G <4 S+ 0 0 33 -3,-2.0 2,-0.3 29,-0.1 -1,-0.2 0.948 83.1 90.0 -84.5 -57.8 65.0 -34.3 -14.2 80 133 A M << - 0 0 68 -4,-0.7 27,-0.2 -3,-0.6 2,-0.1 -0.235 61.1-165.0 -52.2 108.4 61.1 -34.4 -14.1 81 134 A K E -B 106 0A 82 25,-0.6 25,-1.9 -2,-0.3 2,-0.1 -0.376 29.9 -76.7 -90.8 169.8 60.1 -38.0 -13.2 82 135 A E E -B 105 0A 155 23,-0.2 2,-0.6 -2,-0.1 23,-0.1 -0.375 40.5-133.4 -69.0 143.8 56.7 -39.7 -13.5 83 136 A A + 0 0 23 21,-0.6 21,-0.2 -2,-0.1 2,-0.1 -0.872 47.1 127.0-106.1 111.7 54.0 -38.9 -10.9 84 137 A D S S- 0 0 73 -2,-0.6 3,-0.1 21,-0.0 -1,-0.0 -0.136 78.3 -61.2-128.8-134.7 52.1 -41.8 -9.4 85 138 A D S S+ 0 0 122 1,-0.2 6,-0.1 -2,-0.1 5,-0.1 0.573 115.1 83.8 -97.8 -9.4 51.4 -43.0 -5.8 86 139 A S S S+ 0 0 93 1,-0.2 2,-1.4 2,-0.1 -1,-0.2 0.835 81.2 65.3 -59.4 -36.4 55.1 -43.5 -5.1 87 140 A D S > S- 0 0 10 1,-0.1 3,-0.7 -3,-0.1 2,-0.7 -0.749 82.6-156.7 -88.3 89.7 55.3 -39.7 -4.3 88 141 A D G > + 0 0 61 -2,-1.4 3,-2.8 1,-0.3 233,-0.5 0.333 52.9 129.8 -55.8 15.7 53.1 -40.0 -1.3 89 142 A E G 3 + 0 0 3 -2,-0.7 233,-2.4 1,-0.3 -1,-0.3 0.719 69.7 51.9 -44.8 -25.8 52.4 -36.3 -1.9 90 143 A A G < S+ 0 0 63 -3,-0.7 -1,-0.3 231,-0.2 -2,-0.1 0.686 93.1 92.6 -87.8 -18.8 48.7 -37.0 -1.7 91 144 A K S < S- 0 0 51 -3,-2.8 230,-1.8 -6,-0.1 231,-0.4 -0.116 80.4-109.1 -69.1 168.6 48.9 -38.9 1.7 92 145 A F B > -D 320 0C 70 228,-0.2 3,-2.7 1,-0.1 228,-0.2 -0.799 23.3-120.4 -99.8 146.2 48.4 -37.3 5.1 93 146 A L G > S+ 0 0 2 226,-2.1 3,-1.8 -2,-0.3 4,-0.5 0.895 114.2 60.2 -49.3 -45.3 51.4 -36.9 7.4 94 147 A D G 3 S+ 0 0 69 223,-3.8 -1,-0.3 1,-0.3 5,-0.2 0.582 107.9 47.2 -63.2 -7.7 49.6 -39.0 10.0 95 148 A Q G < S+ 0 0 100 -3,-2.7 -1,-0.3 222,-0.3 -2,-0.2 0.094 82.5 89.6-123.2 27.3 49.5 -41.8 7.4 96 149 A L S < S+ 0 0 32 -3,-1.8 2,-0.3 1,-0.2 -2,-0.1 0.849 97.7 24.8 -87.2 -36.7 53.1 -41.9 6.1 97 150 A c S S- 0 0 13 -4,-0.5 2,-0.6 127,-0.0 -1,-0.2 -0.949 94.7 -97.1-127.4 149.0 54.4 -44.4 8.7 98 151 A Q - 0 0 160 -2,-0.3 -3,-0.1 1,-0.2 3,-0.0 -0.510 29.6-173.9 -69.6 113.6 52.5 -47.0 10.8 99 152 A T S S- 0 0 137 -2,-0.6 2,-0.2 -5,-0.2 -1,-0.2 0.925 70.7 -4.5 -71.3 -45.2 51.7 -45.6 14.2 100 153 A S 0 0 90 1,-0.2 -1,-0.0 0, 0.0 0, 0.0 -0.647 360.0 360.0-135.1-167.9 50.4 -48.9 15.4 101 154 A K 0 0 240 -2,-0.2 -1,-0.2 -3,-0.0 -2,-0.1 0.529 360.0 360.0-103.7 360.0 49.5 -52.5 14.4 102 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 103 175 A N 0 0 142 0, 0.0 -70,-1.0 0, 0.0 -69,-0.6 0.000 360.0 360.0 360.0 6.8 47.1 -36.0 -15.0 104 176 A A E -A 32 0A 25 -21,-0.2 -21,-0.6 -72,-0.2 2,-0.3 -0.717 360.0-132.5-140.0-170.9 50.4 -34.5 -13.8 105 177 A V E -AB 31 82A 24 -74,-2.4 -74,-3.8 -2,-0.2 2,-0.6 -0.881 24.2 -99.3-143.6 174.1 54.1 -35.0 -13.0 106 178 A L E -AB 30 81A 3 -25,-1.9 2,-0.6 -2,-0.3 -25,-0.6 -0.883 29.2-155.7-102.0 121.4 57.0 -34.5 -10.5 107 179 A I E -A 29 0A 1 -78,-2.7 -78,-1.3 -2,-0.6 2,-0.9 -0.858 22.5-124.4 -98.7 119.8 59.3 -31.6 -11.2 108 180 A D E > -A 28 0A 14 -2,-0.6 4,-0.7 -80,-0.2 3,-0.5 -0.497 28.4-166.9 -62.8 104.1 62.8 -31.9 -9.7 109 181 A L T >4 S+ 0 0 3 -82,-2.0 3,-1.3 -2,-0.9 -1,-0.2 0.918 81.0 58.2 -63.2 -47.8 62.8 -28.7 -7.7 110 182 A T T 34 S+ 0 0 62 -83,-0.7 -1,-0.2 1,-0.3 -2,-0.1 0.799 110.7 48.4 -55.2 -24.4 66.5 -28.5 -6.8 111 183 A A T 34 S+ 0 0 24 -3,-0.5 -1,-0.3 -84,-0.3 -2,-0.2 0.652 110.4 48.8 -89.7 -19.7 67.0 -28.6 -10.6 112 184 A N S << S- 0 0 0 -3,-1.3 -1,-0.2 -4,-0.7 -2,-0.1 -0.556 79.9-176.9-121.6 64.2 64.5 -25.9 -11.6 113 185 A P - 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0 0 12 -4,-1.0 100,-0.1 -3,-0.9 99,-0.0 -0.321 58.8-132.1 -53.0 125.9 54.2 -33.3 13.3 218 290 A P - 0 0 31 0, 0.0 2,-2.6 0, 0.0 3,-0.2 -0.213 31.5 -89.1 -75.2 172.8 53.8 -37.1 13.3 219 291 A E + 0 0 98 1,-0.2 4,-0.4 -122,-0.1 3,-0.3 -0.381 69.9 155.2 -81.4 65.3 56.7 -39.5 13.0 220 292 A F + 0 0 4 -2,-2.6 -1,-0.2 1,-0.2 4,-0.1 0.586 59.6 36.0 -72.0 -14.5 56.3 -39.3 9.2 221 293 A S S > S+ 0 0 1 -3,-0.2 3,-0.7 7,-0.1 -1,-0.2 0.548 83.6 88.7-121.6 -4.8 59.7 -40.2 8.0 222 294 A F T 3 S+ 0 0 102 -3,-0.3 -2,-0.1 1,-0.2 -1,-0.1 0.888 89.8 54.0 -62.0 -36.5 61.4 -42.7 10.2 223 295 A c T 3 S+ 0 0 62 -4,-0.4 2,-1.0 5,-0.1 -1,-0.2 0.691 86.2 88.8 -72.2 -20.9 60.0 -45.7 8.2 224 296 A D S < S- 0 0 59 -3,-0.7 3,-0.3 3,-0.3 -1,-0.1 -0.708 71.9-148.3 -84.3 103.8 61.2 -44.5 4.8 225 297 A L S S+ 0 0 144 -2,-1.0 3,-0.3 1,-0.2 -1,-0.2 0.654 94.0 47.1 -42.6 -24.5 64.7 -46.0 4.4 226 298 A V S S+ 0 0 105 1,-0.2 2,-0.6 2,-0.1 -1,-0.2 0.914 118.0 33.3 -88.1 -50.6 65.8 -43.0 2.4 227 299 A N S S+ 0 0 10 -3,-0.3 4,-0.4 1,-0.2 -3,-0.3 -0.486 73.3 133.3-106.4 62.5 64.5 -40.0 4.4 228 300 A K S >> S+ 0 0 108 -2,-0.6 3,-1.1 -3,-0.3 4,-0.5 0.993 76.3 40.9 -71.9 -62.6 64.9 -41.2 8.0 229 301 A E H >> S+ 0 0 126 1,-0.2 4,-3.4 -3,-0.2 3,-0.7 0.832 94.5 90.8 -51.5 -39.1 66.6 -38.2 9.5 230 302 A I H 3> S+ 0 0 8 1,-0.3 4,-0.8 2,-0.2 -1,-0.2 0.675 84.9 46.2 -30.4 -46.3 64.3 -35.9 7.5 231 303 A K H X> S+ 0 0 14 -3,-1.1 4,-1.5 -4,-0.4 3,-0.6 0.960 120.3 39.3 -68.8 -49.1 61.5 -35.6 10.1 232 304 A N H X S+ 0 0 5 -4,-0.9 4,-0.9 1,-0.2 3,-0.6 0.985 108.3 56.0 -65.5 -61.2 65.2 -26.3 12.1 238 310 A I H 3< S+ 0 0 3 -4,-2.5 4,-0.5 1,-0.2 3,-0.2 0.760 106.9 56.8 -41.2 -32.5 61.7 -25.3 13.2 239 311 A S H >< S+ 0 0 61 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.929 96.6 55.1 -71.2 -50.6 63.2 -24.9 16.7 240 312 A Q H << S+ 0 0 73 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.674 99.2 71.3 -58.9 -12.9 66.0 -22.4 16.1 241 313 A L T 3< + 0 0 1 -4,-0.9 -1,-0.3 -3,-0.2 -2,-0.2 0.836 65.2 125.9 -72.3 -37.8 63.1 -20.3 14.7 242 314 A D < + 0 0 95 -3,-1.4 2,-0.3 -4,-0.5 3,-0.0 0.172 35.5 160.6 -26.0 130.6 61.5 -19.5 18.0 243 315 A T - 0 0 12 1,-0.1 3,-0.2 -35,-0.0 -1,-0.1 -0.952 54.9-114.8-153.2 170.4 61.0 -15.7 18.5 244 316 A K S > S+ 0 0 167 -2,-0.3 3,-2.1 1,-0.2 4,-0.2 0.775 109.0 71.9 -79.1 -29.4 59.2 -13.0 20.4 245 317 A I G > S+ 0 0 20 1,-0.3 3,-2.9 2,-0.2 5,-0.3 0.855 80.1 73.1 -54.3 -38.5 57.6 -11.9 17.1 246 318 A F G 3 S+ 0 0 11 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.508 83.5 70.9 -57.2 -3.2 55.5 -15.0 17.1 247 319 A N G < S+ 0 0 135 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.650 82.0 85.5 -87.6 -17.0 53.5 -13.3 19.9 248 320 A E S < S- 0 0 124 -3,-2.9 2,-0.4 -4,-0.2 3,-0.1 -0.422 86.5-125.8 -76.2 157.9 52.0 -10.8 17.4 249 321 A D > + 0 0 31 1,-0.2 3,-3.6 -2,-0.1 4,-0.2 -0.356 35.9 177.6-104.5 53.7 48.9 -12.0 15.6 250 322 A L T 3 S+ 0 0 24 -2,-0.4 -1,-0.2 1,-0.3 -45,-0.1 0.580 78.1 37.7 -25.7 -32.8 50.6 -11.3 12.2 251 323 A V T 3 S- 0 0 3 -3,-0.1 -1,-0.3 -46,-0.1 5,-0.1 0.023 108.9-115.7-118.3 26.2 47.5 -12.6 10.3 252 324 A F <> + 0 0 51 -3,-3.6 4,-1.7 1,-0.1 3,-0.5 0.813 59.5 152.4 42.9 44.6 44.7 -11.3 12.6 253 325 A A T 4 S+ 0 0 4 1,-0.2 -1,-0.1 -4,-0.2 53,-0.1 0.916 73.4 46.0 -65.8 -44.0 43.5 -14.8 13.5 254 326 A N T 4 S+ 0 0 116 1,-0.2 -1,-0.2 -5,-0.1 -2,-0.1 0.507 119.3 41.4 -76.5 -7.7 42.2 -13.6 16.9 255 327 A D T 4 S+ 0 0 95 -3,-0.5 -2,-0.2 -6,-0.1 -1,-0.2 0.591 94.6 97.1-114.8 -16.7 40.5 -10.6 15.3 256 328 A L S < S- 0 0 15 -4,-1.7 -113,-0.2 1,-0.1 -5,-0.0 -0.453 75.0-108.6 -82.2 149.1 39.0 -12.1 12.1 257 329 A S > - 0 0 22 -115,-0.5 4,-1.8 -2,-0.1 -1,-0.1 -0.209 24.2-122.3 -65.8 157.6 35.4 -13.3 11.6 258 330 A L H > S+ 0 0 129 2,-0.2 4,-1.1 1,-0.1 -1,-0.1 0.946 114.1 36.1 -69.9 -49.3 34.8 -17.1 11.2 259 331 A T H > S+ 0 0 85 1,-0.2 4,-1.7 2,-0.2 3,-0.3 0.958 113.9 60.4 -65.6 -48.7 33.2 -16.9 7.8 260 332 A L H > S+ 0 0 0 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.835 97.8 59.7 -44.5 -45.3 35.6 -14.1 6.9 261 333 A K H >X S+ 0 0 15 -4,-1.8 4,-1.7 1,-0.2 3,-0.9 0.955 103.1 47.9 -51.9 -60.4 38.6 -16.4 7.4 262 334 A D H 3X S+ 0 0 82 -4,-1.1 4,-2.3 -3,-0.3 -1,-0.2 0.876 107.4 58.3 -50.2 -40.1 37.6 -19.0 4.8 263 335 A E H 3X S+ 0 0 41 -4,-1.7 4,-2.1 1,-0.3 -1,-0.3 0.906 103.9 51.7 -55.3 -43.0 37.0 -16.1 2.4 264 336 A F H X S+ 0 0 5 -4,-0.9 4,-3.4 2,-0.2 3,-2.7 0.955 108.9 43.5 -73.8 -52.7 44.4 -17.9 -2.2 269 341 A K H 3< S+ 0 0 98 -4,-2.1 4,-0.2 1,-0.3 -1,-0.2 0.773 116.8 55.4 -63.7 -14.7 43.3 -21.2 -3.7 270 342 A N T 3X S+ 0 0 56 -4,-2.1 4,-0.6 -5,-0.3 -1,-0.3 0.388 110.0 42.9 -94.3 0.9 41.8 -18.8 -6.2 271 343 A V H <> S+ 0 0 7 -3,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.698 108.3 56.0-105.6 -48.0 45.3 -17.2 -6.8 272 344 A T H < S+ 0 0 22 -4,-3.4 -2,-0.2 1,-0.2 -3,-0.2 0.736 109.9 53.3 -56.0 -19.8 47.1 -20.5 -6.9 273 345 A K H >4 S+ 0 0 109 -5,-0.3 3,-2.1 -4,-0.2 -1,-0.2 0.952 99.2 55.1 -79.6 -55.6 44.5 -21.1 -9.6 274 346 A I H >< S+ 0 0 33 -4,-0.6 3,-2.6 1,-0.3 -2,-0.2 0.660 85.1 90.5 -52.9 -14.6 45.2 -18.0 -11.8 275 347 A M G >< S+ 0 0 10 -4,-1.2 3,-0.8 1,-0.3 -1,-0.3 0.585 71.4 71.1 -59.9 -8.4 48.7 -19.3 -11.8 276 348 A D G < S+ 0 0 26 -3,-2.1 -1,-0.3 1,-0.2 -239,-0.3 0.514 83.4 68.3 -86.4 -5.1 47.8 -21.2 -14.9 277 349 A a G < S+ 0 0 4 -3,-2.6 2,-0.8 -241,-0.1 -1,-0.2 0.252 75.0 103.3 -94.3 10.1 47.6 -18.0 -16.9 278 350 A V < - 0 0 6 -3,-0.8 6,-0.1 1,-0.2 9,-0.0 -0.847 55.7-166.7 -95.3 110.1 51.4 -17.7 -16.5 279 351 A Q + 0 0 74 -2,-0.8 2,-0.3 4,-0.1 -1,-0.2 0.766 65.2 89.3 -70.1 -24.6 52.9 -18.8 -19.9 280 352 A d S > S- 0 0 14 1,-0.2 4,-1.5 -3,-0.1 -206,-0.1 -0.592 71.3-149.5 -73.1 130.2 56.4 -19.1 -18.5 281 353 A D H > S+ 0 0 59 -208,-1.1 4,-2.0 -2,-0.3 -207,-0.2 0.898 91.8 43.4 -71.8 -40.3 56.8 -22.7 -17.2 282 354 A R H > S+ 0 0 7 -209,-1.8 4,-1.7 2,-0.2 5,-0.2 0.838 113.2 51.0 -75.8 -29.9 59.2 -22.1 -14.4 283 355 A d H > S+ 0 0 35 -210,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.882 110.2 51.4 -71.4 -39.1 57.5 -18.9 -13.1 284 356 A R H X S+ 0 0 4 -4,-1.5 4,-2.0 2,-0.2 5,-0.2 0.955 105.4 57.4 -60.7 -49.2 54.2 -20.9 -13.1 285 357 A L H X S+ 0 0 0 -4,-2.0 4,-1.4 1,-0.2 3,-0.3 0.924 114.8 33.8 -46.7 -58.0 55.9 -23.7 -11.1 286 358 A W H X S+ 0 0 6 -4,-1.7 4,-3.0 1,-0.2 5,-0.4 0.801 112.6 60.2 -74.0 -27.1 57.0 -21.5 -8.2 287 359 A G H X S+ 0 0 2 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.837 110.3 44.6 -66.9 -27.4 54.0 -19.3 -8.4 288 360 A K H X S+ 0 0 21 -4,-2.0 4,-1.2 -3,-0.3 -2,-0.2 0.764 117.7 43.1 -85.0 -29.2 52.0 -22.4 -7.7 289 361 A I H X S+ 0 0 0 -4,-1.4 4,-2.6 -5,-0.2 -2,-0.2 0.960 116.7 45.2 -78.2 -58.0 54.4 -23.6 -5.0 290 362 A Q H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -3,-0.2 0.862 116.1 47.6 -53.8 -41.3 54.8 -20.3 -3.2 291 363 A T H X S+ 0 0 1 -4,-1.1 4,-2.4 -5,-0.4 -1,-0.2 0.913 112.3 46.5 -68.7 -44.8 51.0 -19.6 -3.4 292 364 A T H X S+ 0 0 18 -4,-1.2 4,-2.2 2,-0.2 -2,-0.2 0.849 109.9 61.5 -62.8 -32.3 50.0 -23.0 -2.1 293 365 A G H X S+ 0 0 0 -4,-2.6 4,-2.5 33,-0.2 3,-0.5 0.982 107.9 37.2 -56.3 -63.9 52.6 -22.3 0.5 294 366 A Y H X S+ 0 0 3 -4,-2.1 4,-2.8 1,-0.2 -2,-0.2 0.894 112.9 58.3 -57.0 -43.7 51.0 -19.2 1.9 295 367 A A H X S+ 0 0 19 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.884 111.4 43.5 -52.9 -40.6 47.5 -20.7 1.5 296 368 A T H X S+ 0 0 4 -4,-2.2 4,-2.6 -3,-0.5 -1,-0.2 0.892 108.3 56.8 -72.4 -42.4 48.7 -23.6 3.7 297 369 A A H X S+ 0 0 1 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.907 110.3 47.4 -55.4 -40.8 50.4 -21.2 6.2 298 370 A L H X S+ 0 0 1 -4,-2.8 4,-3.2 2,-0.2 5,-0.3 0.948 107.7 52.3 -66.0 -52.2 47.0 -19.5 6.6 299 371 A K H X S+ 0 0 37 -4,-2.1 4,-1.5 1,-0.2 5,-0.2 0.933 112.0 49.6 -48.6 -48.6 45.0 -22.8 7.1 300 372 A I H X S+ 0 0 0 -4,-2.6 4,-2.2 1,-0.2 5,-0.2 0.927 115.0 41.8 -57.1 -50.2 47.6 -23.6 9.8 301 373 A L H X S+ 0 0 12 -4,-2.2 4,-0.7 1,-0.2 -2,-0.2 0.894 112.2 51.5 -68.8 -43.2 47.3 -20.2 11.6 302 374 A F H X S+ 0 0 9 -4,-3.2 4,-0.5 1,-0.2 -1,-0.2 0.789 119.0 37.6 -65.8 -26.1 43.5 -19.8 11.4 303 375 A E H < S+ 0 0 68 -4,-1.5 -2,-0.2 -5,-0.3 -1,-0.2 0.837 108.7 54.6 -95.6 -39.7 42.9 -23.3 12.9 304 376 A I H >< S+ 0 0 10 -4,-2.2 3,-0.8 -5,-0.2 -3,-0.1 0.690 99.2 79.8 -67.2 -15.2 45.6 -23.8 15.5 305 377 A N H 3< S+ 0 0 47 -4,-0.7 2,-1.0 1,-0.3 -2,-0.2 0.978 105.3 14.2 -52.9 -86.3 44.2 -20.6 16.8 306 378 A D T 3< S+ 0 0 120 -4,-0.5 2,-0.3 -53,-0.1 -1,-0.3 -0.445 105.0 118.5 -94.1 58.8 41.0 -21.4 18.7 307 379 A A < - 0 0 24 -2,-1.0 2,-0.1 -3,-0.8 -3,-0.0 -0.915 53.9-138.6-127.0 152.3 41.7 -25.1 18.9 308 380 A D > - 0 0 89 -2,-0.3 4,-2.1 1,-0.0 5,-0.1 -0.173 41.2 -89.3 -91.4-169.0 42.2 -27.6 21.7 309 381 A E H > S+ 0 0 100 2,-0.2 4,-1.0 1,-0.2 -1,-0.0 0.915 124.3 53.2 -73.3 -43.5 44.7 -30.4 21.8 310 382 A F H > S+ 0 0 165 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.875 113.5 47.0 -58.3 -36.4 42.6 -33.1 20.2 311 383 A T H > S+ 0 0 48 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.930 103.8 56.9 -71.7 -48.6 42.0 -30.6 17.3 312 384 A K H X S+ 0 0 42 -4,-2.1 4,-1.2 1,-0.2 5,-0.3 0.710 107.0 56.9 -56.5 -17.1 45.6 -29.6 16.9 313 385 A Q H X S+ 0 0 90 -4,-1.0 4,-2.0 2,-0.2 5,-0.5 0.976 107.6 41.5 -75.4 -63.4 46.1 -33.3 16.4 314 386 A H H X S+ 0 0 101 -4,-1.5 4,-3.4 3,-0.2 -2,-0.2 0.966 114.8 54.5 -45.2 -68.2 43.7 -33.8 13.5 315 387 A I H < S+ 0 0 11 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.837 117.3 29.9 -33.1 -73.2 44.8 -30.6 11.8 316 388 A V H >< S+ 0 0 0 -4,-1.2 3,-0.7 1,-0.2 -223,-0.3 0.969 122.3 47.3 -59.9 -59.1 48.6 -31.2 11.6 317 389 A G H 3< S+ 0 0 5 -4,-2.0 -223,-3.8 -5,-0.3 2,-1.0 0.880 112.0 51.8 -50.4 -42.8 48.6 -35.0 11.3 318 390 A K T 3< S+ 0 0 90 -4,-3.4 2,-0.4 -5,-0.5 -1,-0.3 -0.412 84.5 110.7 -96.7 59.4 45.9 -34.9 8.6 319 391 A L S < S- 0 0 3 -2,-1.0 -226,-2.1 -3,-0.7 -225,-0.1 -1.000 72.6-108.0-131.9 125.4 47.7 -32.4 6.4 320 392 A T B >> -D 92 0C 26 -2,-0.4 4,-1.8 -228,-0.2 3,-0.6 -0.178 10.2-127.6 -63.3 147.0 49.1 -33.6 3.0 321 393 A K H 3> S+ 0 0 13 -230,-1.8 4,-1.8 -233,-0.5 5,-0.2 0.875 112.8 65.0 -55.2 -35.1 52.7 -34.1 2.2 322 394 A Y H 3> S+ 0 0 73 -233,-2.4 4,-2.2 -231,-0.4 3,-0.3 0.927 103.5 44.8 -52.5 -48.8 51.9 -31.9 -0.8 323 395 A E H <> S+ 0 0 31 -3,-0.6 4,-3.2 -234,-0.2 -1,-0.2 0.832 109.0 55.2 -66.2 -37.1 51.2 -29.0 1.5 324 396 A L H X S+ 0 0 2 -4,-1.8 4,-1.7 2,-0.2 5,-0.3 0.776 109.0 47.9 -69.6 -27.0 54.3 -29.6 3.7 325 397 A I H X S+ 0 0 0 -4,-1.8 4,-3.6 -3,-0.3 5,-0.3 0.967 113.1 48.6 -74.1 -54.6 56.5 -29.4 0.6 326 398 A A H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -33,-0.2 0.923 115.4 45.5 -45.4 -57.9 54.7 -26.2 -0.5 327 399 A L H >X S+ 0 0 2 -4,-3.2 4,-2.3 2,-0.2 3,-0.6 0.972 118.8 37.1 -52.6 -70.6 55.0 -24.7 3.0 328 400 A L H 3X S+ 0 0 2 -4,-1.7 4,-1.6 1,-0.3 -1,-0.2 0.903 116.5 54.7 -52.3 -44.3 58.7 -25.5 3.8 329 401 A Q H 3X S+ 0 0 7 -4,-3.6 4,-1.6 -5,-0.3 -1,-0.3 0.874 108.8 48.6 -57.6 -37.8 59.6 -24.8 0.1 330 402 A T H X S+ 0 0 3 -4,-1.4 4,-1.9 2,-0.2 3,-1.7 0.993 108.1 39.3 -61.6 -60.2 68.5 -8.4 0.7 342 414 A N H 3X S+ 0 0 18 -4,-1.1 4,-2.2 1,-0.3 3,-0.5 0.946 111.3 57.6 -52.3 -54.5 71.5 -8.2 3.1 343 415 A M H 3X S+ 0 0 52 -4,-2.5 4,-0.9 1,-0.3 -1,-0.3 0.630 112.4 45.2 -52.5 -13.7 73.9 -9.6 0.5 344 416 A F H <> S+ 0 0 0 -3,-1.7 4,-3.1 -4,-0.4 -1,-0.3 0.757 101.7 60.2-101.4 -34.6 72.7 -6.6 -1.6 345 417 A E H X S+ 0 0 113 -4,-1.9 4,-1.5 -3,-0.5 -2,-0.2 0.892 112.0 45.1 -59.9 -36.3 72.9 -3.9 1.1 346 418 A K H X S+ 0 0 111 -4,-2.2 4,-3.0 2,-0.2 3,-0.4 0.970 110.0 50.9 -68.3 -56.1 76.6 -4.8 1.1 347 419 A M H < S+ 0 0 71 -4,-0.9 -2,-0.2 1,-0.3 -1,-0.2 0.894 114.6 46.3 -47.7 -41.5 76.9 -4.9 -2.6 348 420 A Y H >< S+ 0 0 133 -4,-3.1 3,-0.7 1,-0.2 -1,-0.3 0.814 110.6 54.3 -69.9 -33.5 75.3 -1.5 -2.5 349 421 A G H >< S+ 0 0 51 -4,-1.5 2,-2.4 -3,-0.4 3,-1.1 0.973 101.6 54.4 -65.1 -56.6 77.6 -0.5 0.3 350 422 A K T 3< S+ 0 0 190 -4,-3.0 -1,-0.3 1,-0.2 -2,-0.1 -0.058 83.1 104.5 -70.6 40.9 80.8 -1.4 -1.6 351 423 A R T < 0 0 132 -2,-2.4 -1,-0.2 -3,-0.7 -2,-0.2 0.868 360.0 360.0 -88.5 -45.7 79.4 0.9 -4.3 352 424 A L < 0 0 212 -3,-1.1 -2,-0.1 -4,-0.2 -3,-0.1 0.713 360.0 360.0-118.1 360.0 81.7 3.9 -3.5