==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-AUG-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 18-JUN-10 3NK1 . COMPND 2 MOLECULE: 6-HYDROXY-L-NICOTINE OXIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTHROBACTER NICOTINOVORANS; . AUTHOR G.S.KACHALOVA,H.D.BARTUNIK . 425 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17168.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 303 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 35 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 51 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 26.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 0 1 0 1 3 1 1 1 0 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 2 2 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 PARALLEL BRIDGES PER LADDER . 2 1 4 1 1 1 0 0 1 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 1 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 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 X M 0 0 96 0, 0.0 247,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 155.2 142.8 49.4 61.1 2 2 X Y E -a 248 0A 30 245,-2.6 247,-1.5 1,-0.1 25,-0.2 -0.638 360.0-121.7-114.4 163.0 141.4 47.5 64.1 3 3 X D E S+ 0 0 56 23,-1.9 247,-1.4 1,-0.3 2,-0.3 0.854 101.3 7.8 -66.9 -34.3 142.9 45.5 67.0 4 4 X A E -ab 250 27A 1 22,-1.7 24,-2.1 245,-0.2 2,-0.5 -0.993 59.0-157.0-151.9 132.4 140.9 42.5 65.7 5 5 X I E -ab 251 28A 0 245,-2.3 247,-3.0 -2,-0.3 2,-0.5 -0.964 16.2-156.6-100.5 131.4 138.8 41.6 62.8 6 6 X V E -ab 252 29A 0 22,-3.0 24,-3.1 -2,-0.5 2,-0.7 -0.955 2.6-154.4-108.2 127.5 136.3 38.8 63.4 7 7 X V E +ab 253 30A 6 245,-3.0 247,-2.6 -2,-0.5 24,-0.2 -0.894 64.0 29.9-106.1 109.7 135.1 36.8 60.4 8 8 X G - 0 0 6 22,-2.9 23,-0.2 -2,-0.7 22,-0.1 0.204 61.9-137.5 110.5 127.6 131.7 35.3 60.9 9 9 X G + 0 0 0 26,-0.2 28,-2.4 4,-0.1 29,-0.1 -0.161 60.6 116.5-114.2 38.7 128.8 36.3 63.0 10 10 X G S > S- 0 0 16 244,-0.5 4,-2.5 26,-0.2 5,-0.2 -0.115 90.8 -75.3 -74.9-168.7 127.6 33.1 64.5 11 11 X F H > S+ 0 0 10 26,-0.5 4,-2.3 1,-0.2 5,-0.2 0.855 133.1 52.4 -65.4 -36.0 127.8 32.6 68.3 12 12 X S H > S+ 0 0 6 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.945 113.1 42.3 -61.2 -54.4 131.5 32.1 68.2 13 13 X G H > S+ 0 0 0 241,-0.4 4,-2.6 1,-0.2 5,-0.2 0.877 114.3 52.6 -60.8 -40.9 132.2 35.3 66.3 14 14 X L H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.918 110.6 46.1 -64.5 -44.9 129.7 37.2 68.3 15 15 X K H X S+ 0 0 18 -4,-2.3 4,-2.7 -5,-0.2 5,-0.2 0.945 114.5 47.2 -62.1 -48.0 131.2 36.2 71.6 16 16 X A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.3 0.946 114.5 46.5 -60.8 -49.4 134.7 37.0 70.6 17 17 X A H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.902 115.0 47.4 -59.0 -44.7 133.8 40.3 69.1 18 18 X R H X S+ 0 0 1 -4,-2.5 4,-2.6 -5,-0.2 -1,-0.2 0.900 114.4 45.5 -61.4 -43.5 131.8 41.2 72.2 19 19 X D H X S+ 0 0 32 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.916 112.7 48.2 -77.5 -43.2 134.4 40.2 74.7 20 20 X L H <>S+ 0 0 0 -4,-2.6 5,-2.5 -5,-0.2 4,-0.2 0.906 112.7 51.9 -55.7 -43.8 137.3 41.9 72.9 21 21 X T H ><5S+ 0 0 28 -4,-1.9 3,-2.1 -5,-0.3 -2,-0.2 0.959 109.4 47.7 -57.8 -52.2 135.2 45.0 72.7 22 22 X N H 3<5S+ 0 0 90 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.720 104.9 61.3 -64.6 -20.4 134.4 44.9 76.4 23 23 X A T 3<5S- 0 0 49 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.462 127.3 -99.1 -82.0 -3.0 138.0 44.4 77.1 24 24 X G T < 5S+ 0 0 65 -3,-2.1 -3,-0.2 1,-0.3 2,-0.2 0.626 77.8 138.0 96.1 16.8 138.7 47.8 75.4 25 25 X K < - 0 0 80 -5,-2.5 2,-0.8 -6,-0.2 -1,-0.3 -0.567 57.7-116.9 -93.3 160.1 139.8 46.5 72.0 26 26 X K - 0 0 104 -2,-0.2 -23,-1.9 2,-0.0 -22,-1.7 -0.845 43.9-176.2-102.0 107.5 138.8 48.0 68.7 27 27 X V E -b 4 0A 4 -2,-0.8 2,-0.4 -24,-0.2 192,-0.3 -0.841 22.9-167.6-119.5 135.1 136.9 45.3 66.8 28 28 X L E -b 5 0A 0 -24,-2.1 -22,-3.0 -2,-0.4 2,-0.6 -0.989 10.7-157.1-115.9 130.0 135.3 44.8 63.5 29 29 X L E -bc 6 220A 0 190,-2.1 192,-2.7 -2,-0.4 2,-0.6 -0.916 5.8-164.6-104.9 119.3 132.9 42.0 62.7 30 30 X L E -bc 7 221A 2 -24,-3.1 -22,-2.9 -2,-0.6 2,-0.4 -0.905 7.4-177.8-105.3 119.9 132.5 40.9 59.1 31 31 X E - 0 0 18 190,-3.0 193,-2.4 -2,-0.6 194,-0.1 -0.979 17.5-156.4-122.1 126.7 129.5 38.8 58.3 32 32 X G S S+ 0 0 20 -2,-0.4 193,-0.2 191,-0.3 -1,-0.1 0.686 71.3 61.5 -78.5 -20.3 129.0 37.5 54.8 33 33 X G S S- 0 0 9 2,-0.3 190,-2.6 191,-0.2 191,-0.3 -0.253 90.3-105.0 -99.6-172.2 125.3 36.9 55.0 34 34 X E S S+ 0 0 158 188,-0.2 2,-0.3 189,-0.1 188,-0.1 0.374 97.7 44.3 -94.7 1.9 122.2 39.1 55.5 35 35 X R S S- 0 0 62 6,-0.0 2,-0.3 0, 0.0 -2,-0.3 -0.945 73.6-124.2-142.3 158.9 121.7 37.8 59.1 36 36 X L S S+ 0 0 37 -2,-0.3 -26,-0.2 1,-0.1 174,-0.1 -0.788 79.3 61.0 -99.5 152.0 123.6 37.1 62.3 37 37 X G > - 0 0 2 -28,-2.4 3,-1.7 -2,-0.3 -26,-0.5 -0.032 69.0-156.7 125.8 -30.1 123.5 33.8 64.0 38 38 X G T 3 S+ 0 0 9 1,-0.3 -28,-0.0 -3,-0.2 329,-0.0 -0.417 78.1 7.4 69.0-121.4 124.9 31.4 61.5 39 39 X R T 3 S+ 0 0 57 -2,-0.3 18,-1.8 1,-0.1 2,-0.7 0.527 118.3 81.5 -81.5 -4.7 123.8 27.8 62.0 40 40 X A < + 0 0 9 -3,-1.7 2,-0.5 16,-0.2 -1,-0.1 -0.912 68.6 167.0 -90.2 106.9 121.5 29.1 64.7 41 41 X Y + 0 0 44 -2,-0.7 14,-2.9 16,-0.2 15,-0.6 -0.899 19.3 177.5-138.8 96.5 118.7 30.2 62.4 42 42 X S E +I 54 0B 24 -2,-0.5 2,-0.3 12,-0.2 12,-0.2 -0.855 23.3 140.4 -94.9 140.8 115.2 31.1 63.5 43 43 X R E -I 53 0B 38 10,-1.8 10,-2.8 -2,-0.4 2,-0.3 -0.903 55.8 -63.5-163.1 176.6 112.8 32.3 60.8 44 44 X E E -I 52 0B 115 -2,-0.3 8,-0.3 8,-0.2 0, 0.0 -0.614 60.7-100.3 -75.3 139.8 109.2 32.0 59.7 45 45 X S - 0 0 6 6,-4.6 6,-0.2 3,-0.4 5,-0.2 -0.261 17.7-143.9 -49.5 134.9 107.9 28.4 58.8 46 46 X R S S+ 0 0 142 1,-0.1 -1,-0.1 3,-0.1 310,-0.1 0.667 102.3 38.9 -66.5 -18.0 107.7 27.8 55.0 47 47 X N S S+ 0 0 44 1,-0.2 -1,-0.1 4,-0.1 -2,-0.0 0.775 117.2 45.3-103.9 -33.3 104.6 25.7 55.7 48 48 X V S > S- 0 0 22 3,-0.2 3,-2.1 0, 0.0 -3,-0.4 -0.827 80.4-139.0-127.0 88.3 102.8 27.7 58.4 49 49 X P T 3 S+ 0 0 112 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.167 89.1 20.7 -47.4 131.5 102.7 31.4 57.8 50 50 X G T 3 S+ 0 0 69 1,-0.2 2,-0.5 -5,-0.2 -6,-0.0 0.359 95.8 119.3 92.7 -4.6 103.3 33.3 61.0 51 51 X L < - 0 0 41 -3,-2.1 -6,-4.6 -6,-0.2 2,-0.5 -0.845 54.4-144.2-106.3 128.6 105.0 30.5 62.8 52 52 X R E +I 44 0B 114 -2,-0.5 2,-0.3 -8,-0.3 -8,-0.2 -0.765 24.8 176.6 -91.3 123.9 108.6 30.8 64.0 53 53 X V E -I 43 0B 0 -10,-2.8 -10,-1.8 -2,-0.5 2,-0.7 -0.913 33.6-119.8-125.1 151.0 110.8 27.7 63.8 54 54 X E E -I 42 0B 12 -2,-0.3 -12,-0.2 -12,-0.2 4,-0.1 -0.835 26.0-179.8 -84.0 117.5 114.4 26.8 64.5 55 55 X I S S+ 0 0 4 -14,-2.9 304,-0.4 -2,-0.7 232,-0.2 0.602 71.2 22.1 -95.8 -14.5 115.9 25.6 61.2 56 56 X G S S- 0 0 10 -15,-0.6 -16,-0.2 1,-0.3 -17,-0.1 -0.139 119.4 -3.0-117.4-134.7 119.3 24.9 62.7 57 57 X G + 0 0 36 -18,-1.8 -1,-0.3 1,-0.1 -16,-0.2 -0.312 60.1 153.8 -67.7 139.5 120.5 24.3 66.2 58 58 X A + 0 0 6 -4,-0.1 144,-0.5 -3,-0.1 2,-0.2 0.623 38.4 81.1-137.7 -37.0 117.8 24.5 68.9 59 59 X Y E +J 201 0C 45 142,-0.1 2,-0.3 140,-0.0 142,-0.2 -0.603 42.6 171.9 -99.9 147.1 118.5 22.4 72.0 60 60 X L E -J 200 0C 0 140,-2.5 140,-2.3 -2,-0.2 139,-0.8 -0.937 20.0-152.3-139.9 167.2 120.6 23.0 75.1 61 61 X H >> - 0 0 25 -2,-0.3 4,-2.2 138,-0.2 3,-0.9 -0.908 13.5-147.5-144.3 117.6 121.3 21.5 78.5 62 62 X R T 34 S+ 0 0 84 -2,-0.3 7,-0.2 1,-0.3 -1,-0.1 0.813 95.2 48.2 -61.7 -39.5 122.4 23.7 81.3 63 63 X K T 34 S+ 0 0 163 1,-0.2 -1,-0.3 2,-0.1 134,-0.0 0.790 118.9 40.0 -72.8 -28.9 124.6 21.3 83.1 64 64 X H T <4 S+ 0 0 23 -3,-0.9 -2,-0.2 1,-0.2 -1,-0.2 0.758 121.5 45.7 -84.8 -19.5 126.4 20.2 80.0 65 65 X H X + 0 0 3 -4,-2.2 4,-2.5 1,-0.1 -1,-0.2 -0.657 60.2 156.8-122.8 64.5 126.5 23.9 78.6 66 66 X P H > S+ 0 0 78 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.826 75.2 53.4 -63.3 -33.4 127.6 26.2 81.3 67 67 X R H > S+ 0 0 46 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.955 112.3 44.6 -68.3 -45.2 128.8 29.0 79.0 68 68 X L H > S+ 0 0 2 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.906 110.8 54.6 -60.5 -43.0 125.5 29.0 77.2 69 69 X A H X S+ 0 0 8 -4,-2.5 4,-2.0 -7,-0.2 -1,-0.2 0.891 106.8 52.2 -56.0 -39.3 123.7 28.9 80.5 70 70 X A H X S+ 0 0 52 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.913 107.7 51.0 -67.2 -42.7 125.7 32.0 81.5 71 71 X E H X S+ 0 0 9 -4,-2.1 4,-2.1 1,-0.2 6,-0.3 0.929 111.1 48.1 -56.7 -47.6 124.7 33.9 78.3 72 72 X L H <>S+ 0 0 1 -4,-2.6 5,-2.7 1,-0.2 4,-0.4 0.889 114.2 45.7 -60.6 -40.3 121.1 33.1 78.9 73 73 X D H ><5S+ 0 0 101 -4,-2.0 3,-0.6 -5,-0.2 -2,-0.2 0.883 109.3 56.7 -68.7 -41.3 121.3 34.2 82.5 74 74 X R H 3<5S+ 0 0 121 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.926 118.1 31.9 -54.8 -48.6 123.3 37.4 81.6 75 75 X Y T 3<5S- 0 0 55 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.347 108.2-118.6 -96.8 7.1 120.6 38.6 79.2 76 76 X G T < 5 + 0 0 63 -3,-0.6 -3,-0.2 -4,-0.4 -4,-0.1 0.868 49.9 172.9 61.4 37.3 117.6 37.2 81.0 77 77 X I < - 0 0 18 -5,-2.7 2,-0.2 -6,-0.3 -1,-0.2 -0.678 26.6-128.0 -87.8 127.3 116.7 35.0 78.1 78 78 X P - 0 0 57 0, 0.0 125,-1.8 0, 0.0 126,-0.5 -0.492 23.0-168.9 -83.9 139.6 113.8 32.6 78.7 79 79 X T E -K 202 0C 38 123,-0.3 2,-0.3 -2,-0.2 123,-0.2 -0.876 2.7-158.4-120.2 156.7 114.0 28.9 78.0 80 80 X A E -K 201 0C 41 121,-2.6 121,-2.9 -2,-0.3 3,-0.1 -0.974 32.3 -89.0-130.1 146.3 111.4 26.2 78.0 81 81 X A E -K 200 0C 84 -2,-0.3 119,-0.2 119,-0.2 3,-0.1 -0.225 48.5-111.8 -36.1 128.2 111.3 22.4 78.3 82 82 X A - 0 0 21 117,-1.6 -1,-0.1 1,-0.2 231,-0.1 -0.321 58.3 -67.2 -56.7 155.8 111.7 20.7 75.0 83 83 X S - 0 0 51 230,-0.2 -1,-0.2 229,-0.1 2,-0.2 -0.304 57.5-125.4 -53.4 122.0 108.5 18.9 74.0 84 84 X E - 0 0 154 -3,-0.1 2,-0.6 1,-0.1 -1,-0.1 -0.474 17.4-130.0 -67.8 139.8 107.9 16.0 76.4 85 85 X F + 0 0 53 -2,-0.2 214,-0.2 1,-0.1 15,-0.1 -0.854 40.6 154.1 -96.3 120.1 107.5 12.6 74.8 86 86 X T + 0 0 88 212,-1.8 2,-0.4 -2,-0.6 213,-0.2 0.437 60.7 57.2-120.8 -6.6 104.4 10.7 76.0 87 87 X S E -l 299 0D 21 211,-2.8 213,-3.0 209,-0.1 2,-0.5 -0.993 65.0-159.6-133.8 126.2 103.7 8.4 73.0 88 88 X F E +l 300 0D 34 -2,-0.4 213,-0.2 10,-0.3 211,-0.1 -0.917 17.7 168.7-116.4 125.0 106.2 5.9 71.6 89 89 X R + 0 0 66 211,-2.6 212,-0.1 -2,-0.5 -1,-0.1 -0.415 22.8 170.2-131.2 54.8 106.0 4.5 68.1 90 90 X H - 0 0 19 211,-0.2 2,-0.3 210,-0.1 213,-0.2 -0.203 33.7-150.2 -69.0 157.4 109.3 2.8 67.6 91 91 X R B +q 303 0E 117 211,-1.9 213,-1.4 1,-0.1 214,-0.1 -0.663 56.8 120.3-121.1 79.6 110.3 0.5 64.8 92 92 X L S S- 0 0 13 1,-0.5 3,-0.2 -2,-0.3 66,-0.1 0.194 79.9 -88.3-131.3 13.1 112.8 -1.7 66.7 93 93 X G > - 0 0 48 1,-0.2 3,-1.0 2,-0.1 -1,-0.5 -0.255 54.7 -60.6 104.2 172.6 111.2 -5.1 66.1 94 94 X P T 3 S+ 0 0 138 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 0.707 126.6 56.6 -69.5 -20.1 108.5 -7.1 68.1 95 95 X T T 3 S+ 0 0 78 -3,-0.2 11,-0.1 2,-0.1 -2,-0.1 0.618 81.9 108.0 -85.4 -14.3 110.5 -7.3 71.3 96 96 X A < - 0 0 21 -3,-1.0 2,-0.4 1,-0.1 7,-0.2 -0.294 66.2-132.1 -63.2 145.6 110.9 -3.6 71.8 97 97 X V - 0 0 44 5,-2.2 2,-2.2 2,-0.1 -1,-0.1 -0.853 18.9-119.9 -99.0 138.3 109.0 -1.9 74.5 98 98 X D S S+ 0 0 100 -2,-0.4 -10,-0.3 -10,-0.1 2,-0.3 -0.466 76.3 95.5 -83.1 72.7 107.2 1.3 73.7 99 99 X Q S S- 0 0 104 -2,-2.2 -2,-0.1 -12,-0.1 -9,-0.1 -0.895 92.4 -89.4-140.8-179.7 108.8 3.7 76.1 100 100 X A S S+ 0 0 52 -2,-0.3 -2,-0.0 1,-0.3 -14,-0.0 0.823 126.7 44.2 -64.6 -32.9 111.7 6.1 75.8 101 101 X F S S+ 0 0 95 1,-0.1 -1,-0.3 2,-0.1 -3,-0.0 -0.900 76.7 178.1-108.9 100.0 114.1 3.4 76.8 102 102 X P + 0 0 0 0, 0.0 -5,-2.2 0, 0.0 -1,-0.1 0.354 31.9 124.5 -98.0 4.3 112.8 0.6 74.7 103 103 X I - 0 0 23 -7,-0.2 2,-0.2 52,-0.1 -2,-0.1 -0.453 53.2-139.3 -64.4 130.0 115.3 -2.1 75.6 104 104 X P > - 0 0 16 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.510 22.3-106.5 -88.8 163.3 113.6 -5.2 77.0 105 105 X G G > S+ 0 0 67 1,-0.3 3,-1.5 2,-0.2 4,-0.4 0.789 115.3 66.3 -58.0 -33.1 114.8 -7.3 79.9 106 106 X S G 3 S+ 0 0 106 1,-0.3 -1,-0.3 2,-0.1 4,-0.2 0.671 105.0 44.9 -65.2 -16.1 116.0 -10.1 77.6 107 107 X E G <> S+ 0 0 7 -3,-2.0 4,-2.1 1,-0.1 -1,-0.3 0.419 84.8 101.0-101.1 0.4 118.6 -7.7 76.3 108 108 X A H <> S+ 0 0 52 -3,-1.5 4,-2.4 -4,-0.3 5,-0.1 0.870 80.1 48.2 -59.5 -44.1 119.7 -6.4 79.7 109 109 X V H > S+ 0 0 108 -4,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.923 111.5 50.5 -63.2 -44.5 122.8 -8.4 80.0 110 110 X A H > S+ 0 0 33 -4,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.863 111.1 49.2 -59.8 -38.0 124.0 -7.5 76.6 111 111 X V H X S+ 0 0 29 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.892 107.0 55.0 -70.9 -42.6 123.5 -3.9 77.3 112 112 X E H X S+ 0 0 144 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.932 111.6 45.1 -46.7 -52.7 125.4 -4.1 80.6 113 113 X A H X S+ 0 0 55 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.894 113.5 48.1 -67.0 -41.0 128.3 -5.5 78.7 114 114 X A H X S+ 0 0 9 -4,-2.0 4,-3.0 1,-0.2 5,-0.3 0.853 106.2 59.3 -67.9 -35.2 128.2 -3.0 75.9 115 115 X T H X S+ 0 0 56 -4,-2.6 4,-1.9 2,-0.2 5,-0.2 0.926 106.5 47.2 -58.8 -44.6 127.9 -0.2 78.4 116 116 X Y H X S+ 0 0 154 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.939 114.6 46.3 -60.6 -48.4 131.2 -1.2 79.9 117 117 X T H X S+ 0 0 36 -4,-1.9 4,-2.3 1,-0.2 5,-0.2 0.922 112.3 49.2 -60.7 -47.9 132.9 -1.5 76.5 118 118 X L H X S+ 0 0 8 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.898 116.4 42.2 -60.3 -41.9 131.6 1.8 75.2 119 119 X L H X S+ 0 0 44 -4,-1.9 4,-2.3 -5,-0.3 -2,-0.2 0.860 110.6 55.0 -79.5 -35.8 132.6 3.7 78.3 120 120 X R H < S+ 0 0 117 -4,-2.6 4,-0.3 -5,-0.2 -2,-0.2 0.948 112.9 44.6 -52.7 -50.4 136.0 2.1 78.6 121 121 X D H >< S+ 0 0 9 -4,-2.3 3,-1.3 1,-0.2 4,-0.3 0.904 112.7 50.3 -64.4 -42.6 136.7 3.1 75.1 122 122 X A H >< S+ 0 0 0 -4,-2.1 3,-1.8 1,-0.3 -1,-0.2 0.854 101.8 63.3 -63.8 -34.5 135.3 6.6 75.6 123 123 X H T 3< S+ 0 0 116 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.541 87.2 71.8 -71.5 -8.1 137.5 6.9 78.7 124 124 X R T < S+ 0 0 93 -3,-1.3 2,-0.6 -4,-0.3 -1,-0.3 0.717 82.7 90.4 -70.6 -22.9 140.6 6.6 76.5 125 125 X I < - 0 0 2 -3,-1.8 2,-0.6 -4,-0.3 6,-0.1 -0.672 59.6-165.0 -87.0 115.9 139.8 10.1 75.3 126 126 X D >> - 0 0 62 -2,-0.6 3,-1.7 4,-0.2 4,-0.7 -0.902 16.1-146.5 -93.6 118.3 141.3 13.1 77.1 127 127 X L T 34 S+ 0 0 36 -2,-0.6 -1,-0.1 1,-0.3 4,-0.1 0.573 90.3 53.6 -69.4 -10.4 139.3 16.1 75.9 128 128 X E T 34 S+ 0 0 151 1,-0.1 -1,-0.3 2,-0.1 275,-0.1 0.616 99.7 60.8 -94.2 -11.7 142.2 18.5 76.1 129 129 X K T <4 S- 0 0 107 -3,-1.7 -2,-0.2 273,-0.1 -1,-0.1 0.749 100.4-113.0 -94.1 -28.3 144.7 16.6 74.0 130 130 X G >< - 0 0 3 -4,-0.7 3,-1.4 1,-0.1 -4,-0.2 0.141 23.7 -97.1 93.5 144.0 143.1 16.3 70.6 131 131 X L T 3 S+ 0 0 1 1,-0.3 5,-0.3 2,-0.1 3,-0.3 0.586 121.0 55.0 -74.9 -10.9 142.0 13.2 68.9 132 132 X E T 3 S+ 0 0 32 1,-0.2 3,-0.3 -3,-0.1 -1,-0.3 0.540 101.9 57.4 -93.3 -11.0 145.2 12.9 66.9 133 133 X N S < S+ 0 0 95 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.049 92.4 66.5-111.0 23.8 147.5 12.9 69.9 134 134 X Q S S- 0 0 26 -3,-0.3 -1,-0.2 246,-0.1 -2,-0.1 0.270 103.0-104.7-136.6 9.6 146.3 10.0 72.0 135 135 X D S S+ 0 0 122 -3,-0.3 3,-0.2 245,-0.1 -3,-0.1 0.943 74.1 136.9 64.2 50.0 146.9 6.7 70.1 136 136 X L >> + 0 0 1 -5,-0.3 3,-2.0 1,-0.1 4,-0.7 0.255 22.3 112.4-116.5 8.2 143.3 6.4 69.1 137 137 X E G >4 S+ 0 0 104 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.793 70.2 67.2 -53.0 -33.8 143.6 5.3 65.5 138 138 X D G 34 S+ 0 0 85 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.759 103.4 45.2 -62.9 -23.4 142.3 1.9 66.3 139 139 X L G <4 S+ 0 0 5 -3,-2.0 2,-2.1 1,-0.1 39,-1.2 0.628 88.4 90.1 -90.8 -17.0 138.9 3.5 67.1 140 140 X D << + 0 0 13 -4,-0.7 -1,-0.1 -3,-0.7 36,-0.1 -0.488 65.4 111.7 -82.3 72.5 138.8 5.7 64.0 141 141 X I S S- 0 0 36 -2,-2.1 36,-2.6 235,-0.1 37,-0.3 -0.866 81.4 -62.9-138.8 165.7 137.0 3.1 61.9 142 142 X P B >> -R 176 0F 27 0, 0.0 4,-2.0 0, 0.0 3,-0.8 -0.262 44.5-128.5 -59.1 143.0 133.5 3.0 60.4 143 143 X L H 3> S+ 0 0 5 32,-2.1 4,-3.1 29,-0.7 5,-0.2 0.835 105.0 62.1 -58.5 -39.1 130.8 2.9 63.1 144 144 X N H 3> S+ 0 0 54 28,-1.6 4,-2.1 31,-0.2 -1,-0.2 0.868 106.4 44.6 -62.7 -27.6 129.1 -0.1 61.6 145 145 X E H <> S+ 0 0 98 -3,-0.8 4,-1.9 27,-0.2 -1,-0.2 0.870 112.2 51.1 -81.2 -39.3 132.2 -2.3 62.2 146 146 X Y H X S+ 0 0 6 -4,-2.0 4,-0.9 2,-0.2 -2,-0.2 0.948 114.6 44.1 -56.7 -46.6 132.7 -1.0 65.6 147 147 X V H >X>S+ 0 0 2 -4,-3.1 4,-0.8 1,-0.2 3,-0.6 0.871 107.6 58.8 -71.2 -38.2 129.0 -1.8 66.4 148 148 X D H ><5S+ 0 0 90 -4,-2.1 3,-0.7 1,-0.2 -1,-0.2 0.880 103.9 53.4 -53.7 -40.0 129.3 -5.2 64.7 149 149 X K H 3<5S+ 0 0 141 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.725 100.3 58.1 -68.9 -27.6 132.0 -6.1 67.1 150 150 X L H <<5S- 0 0 31 -4,-0.9 -1,-0.2 -3,-0.6 -2,-0.2 0.716 94.8-155.3 -64.4 -24.5 129.8 -5.2 70.1 151 151 X D T <<5 - 0 0 139 -4,-0.8 -3,-0.1 -3,-0.7 -2,-0.1 0.909 18.9-173.8 45.5 59.9 127.5 -7.8 68.7 152 152 X L < - 0 0 18 -5,-0.5 -1,-0.1 1,-0.1 -2,-0.0 -0.496 26.7-108.1 -80.9 150.0 124.3 -6.4 70.3 153 153 X P > - 0 0 37 0, 0.0 4,-2.2 0, 0.0 5,-0.2 -0.223 49.9 -85.1 -72.4 174.3 121.0 -8.1 70.1 154 154 X P H > S+ 0 0 94 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.768 117.1 44.4 -65.0 -41.6 118.4 -6.4 67.8 155 155 X V H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.955 118.8 40.0 -69.0 -51.6 116.7 -3.7 69.8 156 156 X S H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.868 114.9 55.5 -65.3 -38.3 119.7 -2.2 71.5 157 157 X R H X S+ 0 0 90 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.960 113.7 38.1 -54.2 -57.8 121.7 -2.5 68.3 158 158 X Q H X S+ 0 0 40 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.804 114.6 55.6 -68.4 -30.0 119.2 -0.6 66.2 159 159 X F H X S+ 0 0 30 -4,-2.2 4,-2.0 -5,-0.2 5,-0.2 0.936 110.0 45.7 -66.7 -49.9 118.5 1.9 69.0 160 160 X L H X S+ 0 0 30 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.925 115.2 47.0 -52.2 -51.5 122.2 2.7 69.3 161 161 X L H X S+ 0 0 20 -4,-2.1 4,-2.1 -5,-0.2 -2,-0.2 0.881 109.6 53.1 -65.6 -40.4 122.6 3.1 65.5 162 162 X A H X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.943 112.1 43.6 -60.6 -49.5 119.5 5.2 65.0 163 163 X W H X S+ 0 0 17 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.868 112.1 54.1 -64.0 -36.9 120.5 7.7 67.6 164 164 X A H X S+ 0 0 9 -4,-2.0 4,-2.2 2,-0.2 6,-0.4 0.859 108.2 49.8 -63.3 -37.9 124.1 7.7 66.2 165 165 X W H X S+ 0 0 45 -4,-2.1 4,-1.4 2,-0.2 5,-0.5 0.937 113.1 47.2 -65.3 -50.1 122.7 8.5 62.8 166 166 X N H < S+ 0 0 5 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.942 117.7 41.1 -46.4 -54.5 120.6 11.3 64.3 167 167 X M H < S+ 0 0 20 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.804 121.4 35.9 -81.1 -33.8 123.5 12.8 66.2 168 168 X L H < S- 0 0 2 -4,-2.2 116,-0.3 2,-0.2 117,-0.3 0.680 94.8-132.8 -89.5 -18.3 126.4 12.5 63.8 169 169 X G S < S+ 0 0 0 -4,-1.4 115,-1.8 -5,-0.3 160,-0.2 0.844 72.0 104.2 55.1 38.9 124.4 13.2 60.7 170 170 X Q S S- 0 0 3 -5,-0.5 -1,-0.2 -6,-0.4 -2,-0.2 -0.996 75.6-111.3-140.9 144.7 126.1 10.3 59.0 171 171 X P >> - 0 0 10 0, 0.0 3,-1.8 0, 0.0 4,-1.5 -0.336 43.4-104.3 -63.7 157.3 125.0 6.8 58.1 172 172 X A T 34 S+ 0 0 29 1,-0.3 -28,-1.6 2,-0.2 -29,-0.7 0.769 118.1 58.3 -64.5 -29.5 126.8 4.1 60.1 173 173 X D T 34 S+ 0 0 98 1,-0.2 -1,-0.3 -30,-0.2 -28,-0.0 0.628 115.5 36.1 -77.8 -14.1 129.2 3.1 57.3 174 174 X Q T <4 S+ 0 0 79 -3,-1.8 202,-0.6 -32,-0.1 -2,-0.2 0.589 96.7 92.4-111.2 -17.8 130.5 6.7 57.0 175 175 X A S < S- 0 0 0 -4,-1.5 -32,-2.1 200,-0.1 2,-0.5 -0.482 76.0-122.6 -69.1 149.3 130.5 7.8 60.7 176 176 X S B >> -R 142 0F 1 198,-0.4 4,-1.8 -34,-0.2 3,-0.6 -0.830 4.7-144.9 -92.9 135.6 133.7 7.3 62.7 177 177 X A H 3> S+ 0 0 0 -36,-2.6 4,-2.4 -2,-0.5 5,-0.2 0.909 102.4 59.7 -60.8 -36.7 133.4 5.1 65.9 178 178 X L H 3> S+ 0 0 1 -39,-1.2 4,-2.0 -37,-0.3 -1,-0.3 0.887 103.3 48.6 -58.8 -38.0 136.0 7.4 67.4 179 179 X W H <> S+ 0 0 5 -3,-0.6 4,-2.1 2,-0.2 -1,-0.2 0.851 108.1 54.3 -73.1 -37.6 133.8 10.5 66.9 180 180 X M H X S+ 0 0 12 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.941 109.9 47.3 -57.6 -45.1 130.9 8.8 68.5 181 181 X L H X S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 -2,-0.2 0.841 106.9 58.7 -66.3 -30.8 133.0 8.0 71.5 182 182 X Q H X S+ 0 0 2 -4,-2.0 4,-2.6 -5,-0.2 -1,-0.2 0.895 105.7 48.0 -62.1 -46.4 134.1 11.7 71.5 183 183 X L H X S+ 0 0 8 -4,-2.1 4,-1.2 2,-0.2 7,-0.2 0.853 111.0 51.1 -57.5 -42.6 130.5 12.8 71.9 184 184 X V H ><>S+ 0 0 4 -4,-1.8 6,-1.8 2,-0.2 5,-0.8 0.953 111.6 47.6 -59.3 -50.8 130.1 10.3 74.7 185 185 X A H >X5S+ 0 0 1 -4,-3.1 4,-1.1 4,-0.2 3,-0.9 0.915 106.9 57.1 -54.0 -45.3 133.2 11.8 76.3 186 186 X A H 3<5S+ 0 0 9 -4,-2.6 2,-0.3 1,-0.3 -1,-0.2 0.783 99.5 60.4 -61.3 -28.2 131.9 15.3 75.8 187 187 X H T <<5S- 0 0 0 -4,-1.2 -1,-0.3 -3,-0.7 6,-0.2 -0.218 135.6 -81.8 -94.1 43.0 128.8 14.5 77.8 188 188 X H T <45S- 0 0 161 -3,-0.9 -2,-0.2 -2,-0.3 -3,-0.2 0.877 86.0 -57.6 61.6 39.9 130.7 13.6 80.9 189 189 X Y S < - 0 0 35 -6,-1.8 4,-0.6 -7,-0.2 -1,-0.2 -0.987 43.5-171.7-134.3 123.5 127.7 9.3 79.2 191 191 X I H >> S+ 0 0 45 -2,-0.4 3,-0.9 2,-0.2 4,-0.6 0.926 96.9 50.1 -67.4 -50.5 126.0 7.5 76.3 192 192 X L H >> S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 3,-1.5 0.892 103.1 60.8 -54.0 -44.0 122.6 8.3 77.8 193 193 X G H 3> S+ 0 0 4 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.732 87.9 71.4 -66.3 -24.8 123.5 12.0 78.2 194 194 X V H << S+ 0 0 14 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.881 112.4 30.1 -51.7 -40.3 124.1 12.4 74.5 195 195 X V H X< S+ 0 0 40 -3,-1.5 3,-1.7 -4,-0.6 -2,-0.2 0.828 113.9 60.9 -89.7 -36.7 120.3 12.1 74.1 196 196 X L H 3< S+ 0 0 108 -4,-2.0 -2,-0.2 1,-0.3 -3,-0.2 0.653 86.4 77.4 -65.8 -13.8 119.3 13.6 77.4 197 197 X S T 3< + 0 0 2 -4,-1.3 2,-2.0 1,-0.2 3,-0.4 0.545 66.1 91.8 -80.1 -4.1 120.9 16.8 76.5 198 198 X L < + 0 0 39 -3,-1.7 -1,-0.2 1,-0.2 -137,-0.1 -0.490 59.3 126.3 -73.6 65.2 118.0 17.5 74.3 199 199 X D + 0 0 67 -2,-2.0 -117,-1.6 -139,-0.8 2,-0.3 0.831 57.2 14.2-108.7 -39.9 116.7 19.2 77.4 200 200 X E E -JK 60 81C 27 -140,-2.3 -140,-2.5 -3,-0.4 2,-0.3 -0.971 51.1-156.8-141.2 159.0 115.6 22.8 76.7 201 201 X V E -JK 59 80C 38 -121,-2.9 -121,-2.6 -2,-0.3 2,-0.6 -0.844 36.2 -94.7-125.4 163.7 114.8 25.3 74.0 202 202 X F E > - 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0 0 0 -3,-1.4 9,-0.1 -4,-0.5 10,-0.1 -0.472 39.7-166.7 -62.2 130.5 135.9 22.6 69.7 402 402 X L S S+ 0 0 30 -2,-0.2 -1,-0.2 2,-0.1 -272,-0.1 0.671 89.2 44.7 -81.5 -20.3 137.7 19.8 71.6 403 403 X E S S+ 0 0 83 1,-0.1 -1,-0.1 7,-0.1 7,-0.1 0.826 133.2 3.8 -99.5 -38.4 135.3 20.1 74.4 404 404 X F S > S+ 0 0 10 -6,-0.1 3,-1.3 3,-0.1 6,-0.8 -0.270 73.9 179.3-149.9 61.1 131.9 20.4 72.8 405 405 X P T 3 + 0 0 0 0, 0.0 -6,-0.2 0, 0.0 3,-0.1 -0.304 69.9 25.2 -66.7 139.9 132.0 20.1 69.0 406 406 X G T 3 S+ 0 0 23 1,-0.3 2,-0.3 -8,-0.3 -35,-0.1 0.417 108.1 92.1 92.1 -2.6 128.8 20.3 67.0 407 407 X Y S X> S- 0 0 40 -3,-1.3 4,-1.1 -9,-0.2 3,-1.0 -0.856 84.6-116.6-124.6 160.0 127.1 22.3 69.8 408 408 X I H 3> S+ 0 0 28 -2,-0.3 4,-1.8 1,-0.3 3,-0.3 0.853 112.8 64.7 -59.9 -35.1 126.6 26.0 70.6 409 409 X E H 3> S+ 0 0 3 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.825 98.4 54.1 -58.3 -32.3 128.6 25.5 73.8 410 410 X G H <> S+ 0 0 0 -3,-1.0 4,-2.4 -6,-0.8 -13,-0.3 0.843 103.2 55.3 -74.0 -35.8 131.7 24.7 71.6 411 411 X A H X S+ 0 0 7 -4,-1.1 4,-1.6 -3,-0.3 -14,-0.3 0.918 112.1 44.2 -54.4 -46.4 131.3 27.9 69.7 412 412 X L H X S+ 0 0 1 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.846 112.5 52.5 -69.3 -34.9 131.4 29.8 73.0 413 413 X E H X S+ 0 0 28 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.928 109.4 47.0 -69.3 -47.3 134.3 27.7 74.3 414 414 X T H X S+ 0 0 13 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.863 112.4 51.1 -62.6 -38.3 136.5 28.3 71.3 415 415 X A H X S+ 0 0 0 -4,-1.6 4,-3.0 2,-0.2 5,-0.2 0.948 105.8 54.0 -65.3 -52.1 135.8 32.0 71.4 416 416 X E H X S+ 0 0 69 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.881 110.0 49.7 -43.2 -45.0 136.7 32.3 75.1 417 417 X C H X S+ 0 0 77 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.909 111.6 45.8 -69.2 -43.0 140.0 30.7 74.3 418 418 X A H X S+ 0 0 6 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.898 111.8 53.1 -64.3 -42.5 140.9 32.9 71.4 419 419 X V H X S+ 0 0 6 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.944 110.3 46.7 -56.6 -50.6 139.8 36.0 73.3 420 420 X N H X S+ 0 0 83 -4,-2.1 4,-1.2 -5,-0.2 -1,-0.2 0.866 110.5 53.0 -62.3 -38.4 142.1 35.1 76.2 421 421 X A H X S+ 0 0 46 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.874 111.2 46.6 -64.3 -38.8 145.0 34.4 74.0 422 422 X I H < S+ 0 0 13 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.893 105.8 57.8 -70.8 -39.6 144.7 37.8 72.3 423 423 X L H < S+ 0 0 70 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.765 115.2 38.9 -69.3 -24.8 144.4 39.7 75.6 424 424 X H H < 0 0 164 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.877 360.0 360.0 -83.6 -49.9 147.7 38.2 76.5 425 425 X S < 0 0 102 -4,-2.9 -3,-0.2 -5,-0.2 -2,-0.2 0.978 360.0 360.0 -64.9 360.0 149.4 38.4 73.2