diff --git a/data/nudt7/ligand.mol b/data/nudt7/ligand.mol new file mode 100644 index 0000000..e9cbc4f --- /dev/null +++ b/data/nudt7/ligand.mol @@ -0,0 +1,43 @@ + + OpenBabel06051719483D + + 18 19 0 0 0 0 2 V2000 + 29.0700 -43.2240 73.7660 C 0 0 0 0 0 + 36.2650 -44.8070 74.9140 C 0 0 0 0 0 + 37.1260 -44.6280 73.8270 C 0 0 0 0 0 + 38.5050 -44.6030 73.9960 C 0 0 0 0 0 + 39.0530 -44.7650 75.2580 C 0 0 0 0 0 + 38.2200 -44.9420 76.3450 C 0 0 0 0 0 + 36.8400 -44.9680 76.1790 C 0 0 0 0 0 + 30.0630 -44.1750 73.1160 C 0 0 0 0 0 + 29.4310 -45.1480 72.1250 C 0 0 0 0 0 + 32.0050 -44.9160 74.3360 C 0 0 0 0 0 + 32.8370 -45.6680 73.5100 C 0 0 0 0 0 + 34.2080 -45.6230 73.7110 C 0 0 0 0 0 + 34.7860 -44.8390 74.7200 C 0 0 0 0 0 + 33.9230 -44.0930 75.5330 C 0 0 0 0 0 + 32.5490 -44.1280 75.3490 C 0 0 0 0 0 + 30.2050 -45.7640 71.3670 O 0 0 0 0 0 + 28.1910 -45.2760 72.1490 O 0 0 0 0 0 + 30.6380 -44.9430 74.1670 O 0 0 0 0 0 + 1 8 1 0 0 0 + 2 3 2 0 0 0 + 2 7 1 0 0 0 + 2 13 1 0 0 0 + 3 4 1 0 0 0 + 4 5 2 0 0 0 + 5 6 1 0 0 0 + 6 7 2 0 0 0 + 8 9 1 0 0 0 + 8 18 1 0 0 0 + 9 16 2 0 0 0 + 9 17 1 0 0 0 + 10 11 2 0 0 0 + 10 15 1 0 0 0 + 10 18 1 0 0 0 + 11 12 1 0 0 0 + 12 13 2 0 0 0 + 13 14 1 0 0 0 + 14 15 2 0 0 0 +M CHG 1 17 -1 +M END diff --git a/data/nudt7/ligands.data.gz b/data/nudt7/ligands.data.gz new file mode 100644 index 0000000..95e50a5 Binary files /dev/null and b/data/nudt7/ligands.data.gz differ diff --git a/data/nudt7/receptor.mol2 b/data/nudt7/receptor.mol2 new file mode 100644 index 0000000..ac68cd5 --- /dev/null +++ b/data/nudt7/receptor.mol2 @@ -0,0 +1,3137 @@ +@MOLECULE +NUDT7A-x0129_apo.pdb + 1618 1511 0 0 0 +SMALL +GASTEIGER + +@ATOM + 1 N 59.8690 -59.2740 94.8810 N.3 15 SER15 -0.1202 + 2 CA 59.9850 -57.7830 94.8280 C.3 15 SER15 0.2020 + 3 C 58.6100 -57.1640 94.5400 C.2 15 SER15 0.2619 + 4 O 57.6430 -57.8930 94.3140 O.2 15 SER15 -0.2717 + 5 CB 61.0020 -57.3900 93.7610 C.3 15 SER15 0.2103 + 6 OG 60.5700 -57.8110 92.4720 O.3 15 SER15 -0.2182 + 7 N 58.5390 -55.8340 94.5630 N.am 16 MET16 -0.1965 + 8 CA 57.2930 -55.0880 94.3260 C.3 16 MET16 0.1736 + 9 C 56.6830 -55.3460 92.9330 C.2 16 MET16 0.2616 + 10 O 55.4520 -55.4320 92.8020 O.2 16 MET16 -0.2715 + 11 CB 57.5150 -53.5740 94.5630 C.3 16 MET16 0.0427 + 12 CG 56.6730 -52.6160 93.7350 C.3 16 MET16 0.0599 + 13 SD 56.9410 -50.8850 94.2020 S.3 16 MET16 -0.1393 + 14 CE 58.5540 -50.5920 93.5080 C.3 16 MET16 0.0692 + 15 N 57.5260 -55.4680 91.9120 N.am 17 LEU17 -0.1963 + 16 CA 57.0270 -55.5660 90.5500 C.3 17 LEU17 0.1728 + 17 C 56.5830 -56.9840 90.2570 C.2 17 LEU17 0.2616 + 18 O 55.5760 -57.1950 89.5830 O.2 17 LEU17 -0.2715 + 19 CB 58.0790 -55.1160 89.5340 C.3 17 LEU17 0.0311 + 20 CG 58.2570 -53.6020 89.4700 C.3 17 LEU17 0.0022 + 21 CD1 59.2990 -53.2720 88.4060 C.3 17 LEU17 0.0001 + 22 CD2 56.9470 -52.8720 89.1900 C.3 17 LEU17 0.0001 + 23 N 57.3430 -57.9370 90.7830 N.am 18 ASP18 -0.1957 + 24 CA 57.0630 -59.3550 90.6100 C.3 18 ASP18 0.1840 + 25 C 55.8170 -59.7770 91.3460 C.2 18 ASP18 0.2622 + 26 O 55.0710 -60.6440 90.8510 O.2 18 ASP18 -0.2715 + 27 CB 58.2440 -60.2130 91.1110 C.3 18 ASP18 0.1450 + 28 CG 59.3740 -60.3440 90.0840 C.2 18 ASP18 0.3671 + 29 OD1 59.4060 -59.6150 89.0600 O.co2 18 ASP18 -0.2456 + 30 OD2 60.2380 -61.2150 90.3130 O.co2 18 ASP18 -0.2456 + 31 N 55.6250 -59.2030 92.5400 N.am 19 ASP19 -0.1957 + 32 CA 54.4010 -59.3890 93.3150 C.3 19 ASP19 0.1840 + 33 C 53.1610 -58.8480 92.5580 C.2 19 ASP19 0.2622 + 34 O 52.1820 -59.5820 92.4120 O.2 19 ASP19 -0.2715 + 35 CB 54.5280 -58.7610 94.7120 C.3 19 ASP19 0.1450 + 36 CG 55.6010 -59.4590 95.5970 C.2 19 ASP19 0.3671 + 37 OD1 56.0100 -60.6250 95.3110 O.co2 19 ASP19 -0.2456 + 38 OD2 56.0470 -58.8120 96.5800 O.co2 19 ASP19 -0.2456 + 39 N 53.2500 -57.6210 92.0270 N.am 20 ALA20 -0.1963 + 40 CA 52.1880 -57.0280 91.2530 C.3 20 ALA20 0.1728 + 41 C 51.7770 -57.8890 90.0720 C.2 20 ALA20 0.2616 + 42 O 50.5830 -58.1510 89.9100 O.2 20 ALA20 -0.2715 + 43 CB 52.5570 -55.6470 90.7710 C.3 20 ALA20 0.0334 + 44 N 52.7450 -58.3470 89.2770 N.am 21 LYS21 -0.1963 + 45 CA 52.4570 -59.2490 88.1380 C.3 21 LYS21 0.1728 + 46 C 51.7340 -60.5770 88.5360 C.2 21 LYS21 0.2616 + 47 O 50.7580 -60.9860 87.9010 O.2 21 LYS21 -0.2715 + 48 CB 53.7260 -59.5860 87.3600 C.3 21 LYS21 0.0311 + 49 CG 54.3030 -58.4450 86.5560 C.3 21 LYS21 0.0038 + 50 CD 55.6340 -58.8240 85.8680 C.3 21 LYS21 0.0206 + 51 CE 56.8750 -58.3460 86.6370 C.3 21 LYS21 0.1093 + 52 NZ 58.0030 -57.9400 85.7490 N.3 21 LYS21 -0.1314 + 53 N 52.2120 -61.2310 89.5800 N.am 22 ALA22 -0.1963 + 54 CA 51.5940 -62.4680 90.0480 C.3 22 ALA22 0.1728 + 55 C 50.1480 -62.2160 90.5350 C.2 22 ALA22 0.2616 + 56 O 49.2700 -62.9880 90.2080 O.2 22 ALA22 -0.2715 + 57 CB 52.4400 -63.1080 91.1610 C.3 22 ALA22 0.0334 + 58 N 49.9080 -61.1460 91.3010 N.am 23 ARG23 -0.1963 + 59 CA 48.5260 -60.7900 91.6990 C.3 23 ARG23 0.1729 + 60 C 47.6270 -60.6110 90.4830 C.2 23 ARG23 0.2616 + 61 O 46.5490 -61.1970 90.4260 O.2 23 ARG23 -0.2715 + 62 CB 48.4620 -59.4860 92.4860 C.3 23 ARG23 0.0348 + 63 CG 49.1240 -59.4960 93.8380 C.3 23 ARG23 0.0492 + 64 CD 48.3520 -60.2850 94.8470 C.3 23 ARG23 0.2205 + 65 NE 48.8280 -59.9320 96.1900 N.pl3 23 ARG23 -0.0865 + 66 CZ 48.2600 -59.0560 97.0230 C.cat 23 ARG23 0.5346 + 67 NH1 47.1490 -58.3960 96.7100 N.pl3 23 ARG23 0.1354 + 68 NH2 48.8190 -58.8400 98.2000 N.pl3 23 ARG23 0.1354 + 69 N 48.1060 -59.8040 89.5320 N.am 24 LEU24 -0.1963 + 70 CA 47.3710 -59.4350 88.3160 C.3 24 LEU24 0.1728 + 71 C 47.0370 -60.6210 87.4450 C.2 24 LEU24 0.2616 + 72 O 45.9760 -60.6350 86.8360 O.2 24 LEU24 -0.2715 + 73 CB 48.1050 -58.3670 87.4820 C.3 24 LEU24 0.0311 + 74 CG 48.1680 -56.9190 88.0360 C.3 24 LEU24 0.0022 + 75 CD1 49.2260 -56.0380 87.3590 C.3 24 LEU24 0.0001 + 76 CD2 46.8150 -56.2320 87.9320 C.3 24 LEU24 0.0001 + 77 N 47.9190 -61.6100 87.3900 N.am 25 ARG25 -0.1963 + 78 CA 47.6740 -62.7980 86.5650 C.3 25 ARG25 0.1729 + 79 C 46.4850 -63.6390 87.0420 C.2 25 ARG25 0.2616 + 80 O 45.8580 -64.2810 86.2390 O.2 25 ARG25 -0.2715 + 81 CB 48.9330 -63.6730 86.4450 C.3 25 ARG25 0.0348 + 82 CG 49.9420 -63.0750 85.4720 C.3 25 ARG25 0.0492 + 83 CD 51.1970 -63.9100 85.3110 C.3 25 ARG25 0.2205 + 84 NE 52.2460 -63.0990 84.6630 N.pl3 25 ARG25 -0.0865 + 85 CZ 53.4500 -62.8080 85.1740 C.cat 25 ARG25 0.5346 + 86 NH1 53.8390 -63.2950 86.3690 N.pl3 25 ARG25 0.1354 + 87 NH2 54.2900 -62.0320 84.4690 N.pl3 25 ARG25 0.1354 + 88 N 46.1550 -63.5850 88.3270 N.am 26 LYS26 -0.1963 + 89 CA 45.0300 -64.3240 88.8850 C.3 26 LYS26 0.1728 + 90 C 43.6840 -63.7620 88.4060 C.2 26 LYS26 0.2616 + 91 O 42.6890 -64.4390 88.5100 O.2 26 LYS26 -0.2715 + 92 CB 45.0480 -64.3090 90.4250 C.3 26 LYS26 0.0311 + 93 CG 46.3840 -64.6010 91.1240 C.3 26 LYS26 0.0038 + 94 CD 46.9560 -66.0010 90.9010 C.3 26 LYS26 0.0206 + 95 CE 46.8270 -66.8940 92.1380 C.3 26 LYS26 0.1093 + 96 NZ 47.4570 -66.3010 93.3640 N.3 26 LYS26 -0.1314 + 97 N 43.6440 -62.5240 87.9010 N.am 27 TYR27 -0.1960 + 98 CA 42.4000 -61.9160 87.4660 C.3 27 TYR27 0.1771 + 99 C 42.2770 -61.8290 85.9300 C.2 27 TYR27 0.2620 + 100 O 41.2860 -61.2660 85.4050 O.2 27 TYR27 -0.2715 + 101 CB 42.2310 -60.5350 88.1320 C.3 27 TYR27 0.0574 + 102 CG 42.1010 -60.5980 89.6440 C.ar 27 TYR27 -0.0198 + 103 CD1 43.2250 -60.7400 90.4270 C.ar 27 TYR27 -0.0009 + 104 CD2 40.8360 -60.5140 90.2980 C.ar 27 TYR27 -0.0009 + 105 CE1 43.1400 -60.8310 91.7960 C.ar 27 TYR27 0.0417 + 106 CE2 40.7410 -60.6000 91.6960 C.ar 27 TYR27 0.0417 + 107 CZ 41.9100 -60.7580 92.4360 C.ar 27 TYR27 0.1957 + 108 OH 41.9220 -60.8090 93.8260 O.3 27 TYR27 -0.2866 + 109 N 43.2580 -62.3940 85.2260 N.am 28 ASP28 -0.1957 + 110 CA 43.3230 -62.3620 83.7650 C.3 28 ASP28 0.1840 + 111 C 42.2030 -63.2430 83.2110 C.2 28 ASP28 0.2622 + 112 O 42.1290 -64.4280 83.5300 O.2 28 ASP28 -0.2715 + 113 CB 44.6780 -62.9240 83.2870 C.3 28 ASP28 0.1450 + 114 CG 44.9090 -62.7670 81.7690 C.2 28 ASP28 0.3671 + 115 OD1 44.2160 -62.0070 81.0690 O.co2 28 ASP28 -0.2456 + 116 OD2 45.8380 -63.3900 81.2700 O.co2 28 ASP28 -0.2456 + 117 N 41.3180 -62.6590 82.4160 N.am 29 ILE29 -0.1963 + 118 CA 40.2950 -63.4370 81.7430 C.3 29 ILE29 0.1727 + 119 C 40.7300 -63.9070 80.3440 C.2 29 ILE29 0.2617 + 120 O 40.0010 -64.6550 79.7180 O.2 29 ILE29 -0.2715 + 121 CB 38.9390 -62.6860 81.6970 C.3 29 ILE29 0.0290 + 122 CG1 38.9570 -61.5140 80.7280 C.3 29 ILE29 0.0022 + 123 CG2 38.5290 -62.2080 83.0920 C.3 29 ILE29 0.0023 + 124 CD1 37.6710 -61.4300 79.9360 C.3 29 ILE29 0.0001 + 125 N 41.8940 -63.4510 79.8600 N.am 30 GLY30 -0.1940 + 126 CA 42.3790 -63.7340 78.4980 C.3 30 GLY30 0.2014 + 127 C 41.5440 -63.2070 77.3150 C.2 30 GLY30 0.2639 + 128 O 40.9750 -62.0860 77.3470 O.2 30 GLY30 -0.2714 + 129 N 41.4900 -64.0170 76.2500 N.am 31 GLY31 -0.1939 + 130 CA 40.7320 -63.6800 75.0380 C.3 31 GLY31 0.2014 + 131 C 39.3210 -64.2310 75.0070 C.2 31 GLY31 0.2639 + 132 O 38.6410 -64.1450 73.9970 O.2 31 GLY31 -0.2714 + 133 N 38.8930 -64.7980 76.1280 N.am 32 LYS32 -0.1963 + 134 CA 37.5510 -65.3880 76.3130 C.3 32 LYS32 0.1728 + 135 C 36.3890 -64.6040 75.6360 C.2 32 LYS32 0.2616 + 136 O 35.6500 -65.1840 74.8520 O.2 32 LYS32 -0.2715 + 137 CB 37.3300 -65.5660 77.8250 C.3 32 LYS32 0.0311 + 138 CG 36.2780 -66.5690 78.2270 C.3 32 LYS32 0.0038 + 139 CD 36.3910 -66.9490 79.6980 C.3 32 LYS32 0.0206 + 140 CE 37.5400 -67.9060 79.9460 C.3 32 LYS32 0.1093 + 141 NZ 37.3510 -68.6290 81.2250 N.3 32 LYS32 -0.1314 + 142 N 36.2920 -63.2900 75.8900 N.am 33 TYR33 -0.1960 + 143 CA 35.2300 -62.4010 75.3330 C.3 33 TYR33 0.1771 + 144 C 35.6150 -61.6550 74.0260 C.2 33 TYR33 0.2620 + 145 O 34.8180 -60.8750 73.4930 O.2 33 TYR33 -0.2715 + 146 CB 34.7930 -61.3810 76.4210 C.3 33 TYR33 0.0574 + 147 CG 33.9340 -62.0140 77.5080 C.ar 33 TYR33 -0.0198 + 148 CD1 34.4730 -62.9280 78.4010 C.ar 33 TYR33 -0.0009 + 149 CD2 32.5720 -61.7320 77.6170 C.ar 33 TYR33 -0.0009 + 150 CE1 33.6870 -63.5410 79.3810 C.ar 33 TYR33 0.0417 + 151 CE2 31.7800 -62.3400 78.5980 C.ar 33 TYR33 0.0417 + 152 CZ 32.3380 -63.2450 79.4800 C.ar 33 TYR33 0.1957 + 153 OH 31.5820 -63.8860 80.4500 O.3 33 TYR33 -0.2866 + 154 N 36.8070 -61.9250 73.4890 N.am 34 SER34 -0.1936 + 155 CA 37.3600 -61.1310 72.3920 C.3 34 SER34 0.2055 + 156 C 36.7360 -61.3540 71.0090 C.2 34 SER34 0.2643 + 157 O 36.8830 -60.4910 70.1390 O.2 34 SER34 -0.2714 + 158 CB 38.8620 -61.3810 72.2960 C.3 34 SER34 0.2130 + 159 OG 39.1540 -62.7330 71.9170 O.3 34 SER34 -0.2179 + 160 N 36.0610 -62.4930 70.8140 N.am 35 HIS35 -0.1959 + 161 CA 35.4690 -62.8540 69.5260 C.3 35 HIS35 0.1787 + 162 C 33.9940 -62.4380 69.3520 C.2 35 HIS35 0.2620 + 163 O 33.4760 -62.4780 68.2480 O.2 35 HIS35 -0.2715 + 164 CB 35.6850 -64.3520 69.2760 C.3 35 HIS35 0.0785 + 165 CG 37.1160 -64.7630 69.4720 C.ar 35 HIS35 0.0821 + 166 ND1 38.1510 -64.2540 68.7020 N.ar 35 HIS35 -0.2267 + 167 CD2 37.6970 -65.5630 70.3980 C.ar 35 HIS35 0.1154 + 168 CE1 39.2990 -64.7510 69.1240 C.ar 35 HIS35 0.1986 + 169 NE2 39.0530 -65.5500 70.1490 N.ar 35 HIS35 -0.2212 + 170 N 33.3310 -62.0000 70.4140 N.am 36 LEU36 -0.1964 + 171 CA 31.9340 -61.5740 70.3140 C.3 36 LEU36 0.1713 + 172 C 31.7630 -60.3780 69.3390 C.2 36 LEU36 0.2458 + 173 O 32.6310 -59.5160 69.2680 O.2 36 LEU36 -0.2730 + 174 CB 31.3880 -61.2100 71.7160 C.3 36 LEU36 0.0310 + 175 CG 31.2600 -62.4050 72.6660 C.3 36 LEU36 0.0022 + 176 CD1 31.0200 -61.9600 74.0830 C.3 36 LEU36 0.0001 + 177 CD2 30.1590 -63.3370 72.2220 C.3 36 LEU36 0.0001 + 178 N 30.6280 -60.3110 68.6030 N.am 37 PRO37 -0.2716 + 179 CA 30.4100 -59.2760 67.5470 C.3 37 PRO37 0.1536 + 180 C 30.0130 -57.8530 68.0510 C.2 37 PRO37 0.2599 + 181 O 28.9480 -57.3180 67.7020 O.2 37 PRO37 -0.2715 + 182 CB 29.2880 -59.9120 66.7000 C.3 37 PRO37 0.0310 + 183 CG 28.4770 -60.6920 67.6840 C.3 37 PRO37 0.0237 + 184 CD 29.4870 -61.2480 68.6840 C.3 37 PRO37 0.0939 + 185 N 30.8580 -57.2330 68.8680 N.am 38 TYR38 -0.1960 + 186 CA 30.5750 -55.8670 69.3400 C.3 38 TYR38 0.1771 + 187 C 31.3550 -54.8210 68.5290 C.2 38 TYR38 0.2620 + 188 O 32.2880 -55.1700 67.8180 O.2 38 TYR38 -0.2715 + 189 CB 30.9710 -55.7670 70.8080 C.3 38 TYR38 0.0574 + 190 CG 30.0290 -56.4360 71.7760 C.ar 38 TYR38 -0.0198 + 191 CD1 28.8840 -55.7820 72.1910 C.ar 38 TYR38 -0.0009 + 192 CD2 30.2940 -57.7010 72.3020 C.ar 38 TYR38 -0.0009 + 193 CE1 28.0170 -56.3600 73.0890 C.ar 38 TYR38 0.0417 + 194 CE2 29.4240 -58.2950 73.2110 C.ar 38 TYR38 0.0417 + 195 CZ 28.2870 -57.6130 73.6060 C.ar 38 TYR38 0.1957 + 196 OH 27.3920 -58.1610 74.5020 O.3 38 TYR38 -0.2866 + 197 N 30.9780 -53.5500 68.6640 N.am 39 ASN39 -0.1958 + 198 CA 31.9070 -52.4250 68.4300 C.3 39 ASN39 0.1819 + 199 C 32.9900 -52.4210 69.5120 C.2 39 ASN39 0.2621 + 200 O 32.6700 -52.3380 70.6790 O.2 39 ASN39 -0.2715 + 201 CB 31.1720 -51.0760 68.4710 C.3 39 ASN39 0.1195 + 202 CG 30.1090 -50.9740 67.3920 C.2 39 ASN39 0.2630 + 203 OD1 30.3430 -51.3500 66.2350 O.2 39 ASN39 -0.2716 + 204 ND2 28.9200 -50.5080 67.7700 N.am 39 ASN39 -0.0877 + 205 N 34.2500 -52.4860 69.1090 N.am 40 LYS40 -0.1963 + 206 CA 35.3580 -52.8590 69.9840 C.3 40 LYS40 0.1728 + 207 C 36.3650 -51.7290 70.2250 C.2 40 LYS40 0.2616 + 208 O 36.8510 -51.1440 69.2720 O.2 40 LYS40 -0.2715 + 209 CB 36.0330 -54.1080 69.4070 C.3 40 LYS40 0.0311 + 210 CG 35.1800 -55.3540 69.6410 C.3 40 LYS40 0.0038 + 211 CD 35.7160 -56.6420 69.0570 C.3 40 LYS40 0.0206 + 212 CE 36.9880 -57.0640 69.7410 C.3 40 LYS40 0.1093 + 213 NZ 36.9080 -57.1770 71.2330 N.3 40 LYS40 -0.1314 + 214 N 36.6150 -51.4130 71.5110 N.am 41 TYR41 -0.1960 + 215 CA 37.6070 -50.4230 71.9900 C.3 41 TYR41 0.1771 + 216 C 38.4800 -51.1350 73.0120 C.2 41 TYR41 0.2620 + 217 O 37.9960 -52.0750 73.6640 O.2 41 TYR41 -0.2715 + 218 CB 36.9470 -49.2190 72.6930 C.3 41 TYR41 0.0574 + 219 CG 36.0960 -48.3680 71.8020 C.ar 41 TYR41 -0.0198 + 220 CD1 34.8610 -48.8330 71.3440 C.ar 41 TYR41 -0.0009 + 221 CD2 36.5410 -47.1230 71.3490 C.ar 41 TYR41 -0.0009 + 222 CE1 34.0770 -48.0730 70.4780 C.ar 41 TYR41 0.0417 + 223 CE2 35.7720 -46.3540 70.4750 C.ar 41 TYR41 0.0417 + 224 CZ 34.5350 -46.8310 70.0510 C.ar 41 TYR41 0.1957 + 225 OH 33.7370 -46.0800 69.2140 O.3 41 TYR41 -0.2866 + 226 N 39.7560 -50.7070 73.1360 N.am 42 SER42 -0.1936 + 227 CA 40.6690 -51.1590 74.1890 C.3 42 SER42 0.2055 + 228 C 41.2580 -49.9490 74.9260 C.2 42 SER42 0.2643 + 229 O 41.4020 -48.8690 74.3440 O.2 42 SER42 -0.2714 + 230 CB 41.8020 -52.0200 73.6450 C.3 42 SER42 0.2130 + 231 OG 41.3380 -53.1860 72.9760 O.3 42 SER42 -0.2179 + 232 N 41.5470 -50.1300 76.2250 N.am 43 VAL43 -0.1963 + 233 CA 42.2720 -49.1470 77.0220 C.3 43 VAL43 0.1727 + 234 C 43.4390 -49.8270 77.6990 C.2 43 VAL43 0.2616 + 235 O 43.3780 -51.0300 77.9890 O.2 43 VAL43 -0.2715 + 236 CB 41.4330 -48.3830 78.0920 C.3 43 VAL43 0.0290 + 237 CG1 40.3290 -47.5880 77.4480 C.3 43 VAL43 0.0023 + 238 CG2 40.8230 -49.3020 79.1220 C.3 43 VAL43 0.0023 + 239 N 44.5020 -49.0350 77.9100 N.am 44 LEU44 -0.1963 + 240 CA 45.6720 -49.4350 78.6610 C.3 44 LEU44 0.1728 + 241 C 45.6790 -48.7700 80.0280 C.2 44 LEU44 0.2616 + 242 O 45.5470 -47.5660 80.1270 O.2 44 LEU44 -0.2715 + 243 CB 46.9250 -49.0260 77.8930 C.3 44 LEU44 0.0311 + 244 CG 48.2580 -49.5090 78.4630 C.3 44 LEU44 0.0022 + 245 CD1 48.3790 -51.0010 78.3310 C.3 44 LEU44 0.0001 + 246 CD2 49.4460 -48.8320 77.7870 C.3 44 LEU44 0.0001 + 247 N 45.8430 -49.5750 81.0670 N.am 45 LEU45 -0.1964 + 248 CA 46.0260 -49.1090 82.4430 C.3 45 LEU45 0.1713 + 249 C 47.5380 -49.1590 82.7240 C.2 45 LEU45 0.2458 + 250 O 48.0680 -50.2290 83.0210 O.2 45 LEU45 -0.2730 + 251 CB 45.2500 -50.0080 83.4180 C.3 45 LEU45 0.0310 + 252 CG 43.7080 -49.8640 83.5410 C.3 45 LEU45 0.0022 + 253 CD1 43.0360 -49.4810 82.2390 C.3 45 LEU45 0.0001 + 254 CD2 43.0520 -51.1270 84.0600 C.3 45 LEU45 0.0001 + 255 N 48.2470 -48.0310 82.5620 N.am 46 PRO46 -0.2716 + 256 CA 49.7060 -48.0720 82.6240 C.3 46 PRO46 0.1536 + 257 C 50.2670 -47.8850 84.0560 C.2 46 PRO46 0.2598 + 258 O 49.9910 -46.8750 84.6880 O.2 46 PRO46 -0.2715 + 259 CB 50.1190 -46.9210 81.6890 C.3 46 PRO46 0.0310 + 260 CG 48.8670 -46.2770 81.2130 C.3 46 PRO46 0.0237 + 261 CD 47.8130 -46.6740 82.2070 C.3 46 PRO46 0.0939 + 262 N 50.9650 -48.9040 84.5640 N.am 47 LEU47 -0.1964 + 263 CA 51.5790 -48.8870 85.8890 C.3 47 LEU47 0.1728 + 264 C 53.0260 -48.4360 85.8230 C.2 47 LEU47 0.2616 + 265 O 53.8130 -49.0120 85.0910 O.2 47 LEU47 -0.2715 + 266 CB 51.5870 -50.2660 86.5190 C.3 47 LEU47 0.0311 + 267 CG 50.2730 -50.7050 87.1340 C.3 47 LEU47 0.0022 + 268 CD1 50.4420 -52.1470 87.5890 C.3 47 LEU47 0.0001 + 269 CD2 49.8420 -49.7910 88.2820 C.3 47 LEU47 0.0001 + 270 N 53.3590 -47.4540 86.6510 N.am 48 VAL48 -0.1963 + 271 CA 54.6780 -46.8410 86.7150 C.3 48 VAL48 0.1727 + 272 C 55.1920 -46.9340 88.1480 C.2 48 VAL48 0.2616 + 273 O 54.5110 -46.4720 89.0590 O.2 48 VAL48 -0.2715 + 274 CB 54.5540 -45.3520 86.3470 C.3 48 VAL48 0.0290 + 275 CG1 55.8580 -44.6050 86.5910 C.3 48 VAL48 0.0023 + 276 CG2 54.1480 -45.2070 84.8830 C.3 48 VAL48 0.0023 + 277 N 56.3870 -47.4870 88.3380 N.am 49 ALA49 -0.1963 + 278 CA 57.0800 -47.4550 89.6560 C.3 49 ALA49 0.1728 + 279 C 57.9530 -46.2030 89.8500 C.2 49 ALA49 0.2616 + 280 O 58.7780 -45.9180 89.0240 O.2 49 ALA49 -0.2715 + 281 CB 57.9150 -48.6980 89.8340 C.3 49 ALA49 0.0334 + 282 N 57.7760 -45.4920 90.9630 N.am 50 LYS50 -0.1963 + 283 CA 58.4070 -44.1900 91.2280 C.3 50 LYS50 0.1728 + 284 C 58.4930 -44.0280 92.7650 C.2 50 LYS50 0.2616 + 285 O 57.4920 -44.2290 93.4670 O.2 50 LYS50 -0.2715 + 286 CB 57.5170 -43.0880 90.6420 C.3 50 LYS50 0.0311 + 287 CG 58.1840 -42.0010 89.8290 C.3 50 LYS50 0.0038 + 288 CD 58.3170 -40.7010 90.6090 C.3 50 LYS50 0.0206 + 289 CE 57.0130 -39.9110 90.6570 C.3 50 LYS50 0.1093 + 290 NZ 56.9600 -39.0210 91.8520 N.3 50 LYS50 -0.1314 + 291 N 59.6820 -43.6960 93.2840 N.am 51 GLU51 -0.1963 + 292 CA 59.9040 -43.4450 94.7090 C.3 51 GLU51 0.1733 + 293 C 59.5180 -44.6050 95.5750 C.2 51 GLU51 0.2617 + 294 O 59.0080 -44.4320 96.6690 O.2 51 GLU51 -0.2715 + 295 CB 59.1740 -42.1850 95.1710 C.3 51 GLU51 0.0429 + 296 CG 59.6530 -40.9160 94.4940 C.3 51 GLU51 0.1163 + 297 CD 58.8760 -39.6860 94.9330 C.2 51 GLU51 0.3649 + 298 OE1 58.8420 -38.7090 94.1550 O.co2 51 GLU51 -0.2457 + 299 OE2 58.2900 -39.6820 96.0440 O.co2 51 GLU51 -0.2457 + 300 N 59.7760 -45.7970 95.0810 N.am 52 GLY52 -0.1940 + 301 CA 59.4220 -47.0200 95.7650 C.3 52 GLY52 0.2014 + 302 C 57.9550 -47.4370 95.7490 C.2 52 GLY52 0.2639 + 303 O 57.6150 -48.4030 96.4300 O.2 52 GLY52 -0.2714 + 304 N 57.0970 -46.7670 94.9700 N.am 53 LYS53 -0.1963 + 305 CA 55.6290 -46.9940 95.0160 C.3 53 LYS53 0.1728 + 306 C 55.0190 -47.1380 93.6170 C.2 53 LYS53 0.2616 + 307 O 55.4520 -46.4710 92.6750 O.2 53 LYS53 -0.2715 + 308 CB 54.9540 -45.8510 95.8060 C.3 53 LYS53 0.0311 + 309 CG 55.2300 -45.9710 97.3100 C.3 53 LYS53 0.0038 + 310 CD 54.9710 -44.7240 98.1680 C.3 53 LYS53 0.0206 + 311 CE 55.5190 -43.4070 97.6040 C.3 53 LYS53 0.1093 + 312 NZ 54.5800 -42.7090 96.6640 N.3 53 LYS53 -0.1314 + 313 N 54.0220 -48.0090 93.4650 N.am 54 LEU54 -0.1963 + 314 CA 53.3140 -48.1120 92.1590 C.3 54 LEU54 0.1728 + 315 C 52.3860 -46.9230 91.9970 C.2 54 LEU54 0.2616 + 316 O 51.7730 -46.4720 92.9850 O.2 54 LEU54 -0.2715 + 317 CB 52.5450 -49.4210 92.0200 C.3 54 LEU54 0.0311 + 318 CG 53.3730 -50.6960 91.9250 C.3 54 LEU54 0.0022 + 319 CD1 52.4510 -51.9020 91.9700 C.3 54 LEU54 0.0001 + 320 CD2 54.2480 -50.7560 90.6780 C.3 54 LEU54 0.0001 + 321 N 52.3270 -46.4130 90.7680 N.am 55 HIS55 -0.1959 + 322 CA 51.4170 -45.3260 90.3300 C.3 55 HIS55 0.1787 + 323 C 50.6670 -45.7260 89.0350 C.2 55 HIS55 0.2620 + 324 O 51.1600 -46.5610 88.2850 O.2 55 HIS55 -0.2715 + 325 CB 52.2240 -44.0890 89.9530 C.3 55 HIS55 0.0785 + 326 CG 52.9670 -43.4590 91.0870 C.ar 55 HIS55 0.0821 + 327 ND1 54.0700 -44.0440 91.6770 N.ar 55 HIS55 -0.2267 + 328 CD2 52.7920 -42.2700 91.7030 C.ar 55 HIS55 0.1154 + 329 CE1 54.5060 -43.2590 92.6430 C.ar 55 HIS55 0.1986 + 330 NE2 53.7580 -42.1720 92.6690 N.ar 55 HIS55 -0.2212 + 331 N 49.5040 -45.1100 88.7760 N.am 56 LEU56 -0.1963 + 332 CA 48.8200 -45.1800 87.4800 C.3 56 LEU56 0.1728 + 333 C 49.0010 -43.8660 86.6980 C.2 56 LEU56 0.2616 + 334 O 48.9350 -42.7730 87.2620 O.2 56 LEU56 -0.2715 + 335 CB 47.3140 -45.4430 87.6520 C.3 56 LEU56 0.0311 + 336 CG 46.8560 -46.8920 87.8890 C.3 56 LEU56 0.0022 + 337 CD1 45.4150 -46.9650 88.4030 C.3 56 LEU56 0.0001 + 338 CD2 46.9550 -47.7210 86.6290 C.3 56 LEU56 0.0001 + 339 N 49.1750 -43.9970 85.3900 N.am 57 LEU57 -0.1963 + 340 CA 49.2510 -42.8710 84.4580 C.3 57 LEU57 0.1728 + 341 C 47.8960 -42.5770 83.7620 C.2 57 LEU57 0.2616 + 342 O 47.3140 -43.4840 83.1370 O.2 57 LEU57 -0.2715 + 343 CB 50.3160 -43.2010 83.4000 C.3 57 LEU57 0.0311 + 344 CG 50.6730 -42.1520 82.3420 C.3 57 LEU57 0.0022 + 345 CD1 52.1430 -42.2290 81.9770 C.3 57 LEU57 0.0001 + 346 CD2 49.8560 -42.3600 81.0740 C.3 57 LEU57 0.0001 + 347 N 47.4430 -41.3100 83.8450 N.am 58 PHE58 -0.1960 + 348 CA 46.1920 -40.8240 83.2300 C.3 58 PHE58 0.1771 + 349 C 46.4760 -39.7520 82.1690 C.2 58 PHE58 0.2620 + 350 O 47.5580 -39.1450 82.1520 O.2 58 PHE58 -0.2715 + 351 CB 45.2630 -40.2190 84.3060 C.3 58 PHE58 0.0574 + 352 CG 44.8780 -41.1870 85.4230 C.ar 58 PHE58 -0.0200 + 353 CD1 45.7270 -41.4050 86.5130 C.ar 58 PHE58 -0.0042 + 354 CD2 43.6800 -41.9050 85.3690 C.ar 58 PHE58 -0.0042 + 355 CE1 45.3840 -42.2850 87.5190 C.ar 58 PHE58 -0.0003 + 356 CE2 43.3450 -42.8050 86.3600 C.ar 58 PHE58 -0.0003 + 357 CZ 44.1760 -42.9750 87.4530 C.ar 58 PHE58 -0.0000 + 358 N 45.5100 -39.5380 81.2740 N.am 59 THR59 -0.1937 + 359 CA 45.5260 -38.4430 80.2970 C.3 59 THR59 0.2028 + 360 C 44.3620 -37.5200 80.6010 C.2 59 THR59 0.2642 + 361 O 43.3240 -37.9820 81.0860 O.2 59 THR59 -0.2714 + 362 CB 45.3410 -38.9280 78.8490 C.3 59 THR59 0.1808 + 363 OG1 44.0910 -39.6140 78.7200 O.3 59 THR59 -0.2208 + 364 CG2 46.4680 -39.8510 78.4090 C.3 59 THR59 0.0379 + 365 N 44.5500 -36.2200 80.3580 N.am 60 VAL60 -0.1963 + 366 CA 43.4430 -35.2890 80.2340 C.3 60 VAL60 0.1727 + 367 C 43.1950 -35.1660 78.7240 C.2 60 VAL60 0.2616 + 368 O 44.1070 -34.8170 77.9550 O.2 60 VAL60 -0.2715 + 369 CB 43.7710 -33.9180 80.8580 C.3 60 VAL60 0.0290 + 370 CG1 42.5810 -32.9590 80.7740 C.3 60 VAL60 0.0023 + 371 CG2 44.2050 -34.0740 82.3080 C.3 60 VAL60 0.0023 + 372 N 41.9810 -35.4880 78.2880 N.am 61 ARG61 -0.1963 + 373 CA 41.6200 -35.3420 76.8710 C.3 61 ARG61 0.1729 + 374 C 41.6430 -33.8800 76.4140 C.2 61 ARG61 0.2617 + 375 O 41.2980 -32.9890 77.1890 O.2 61 ARG61 -0.2715 + 376 CB 40.2210 -35.8930 76.6190 C.3 61 ARG61 0.0348 + 377 CG 40.1250 -37.4040 76.7670 C.3 61 ARG61 0.0492 + 378 CD 38.6670 -37.8520 76.8420 C.3 61 ARG61 0.2205 + 379 NE 38.0050 -37.7750 75.5390 N.pl3 61 ARG61 -0.0865 + 380 CZ 38.1730 -38.6450 74.5320 C.cat 61 ARG61 0.5346 + 381 NH1 38.9890 -39.6990 74.6480 N.pl3 61 ARG61 0.1354 + 382 NH2 37.5090 -38.4650 73.3870 N.pl3 61 ARG61 0.1354 + 383 N 42.0450 -33.6470 75.1680 N.am 62 SER62 -0.1936 + 384 CA 42.0930 -32.2870 74.6050 C.3 62 SER62 0.2055 + 385 C 40.7320 -31.5760 74.6250 C.2 62 SER62 0.2643 + 386 O 39.6840 -32.2270 74.5720 O.2 62 SER62 -0.2714 + 387 CB 42.5890 -32.3090 73.1530 C.3 62 SER62 0.2130 + 388 OG 42.3800 -31.0450 72.5390 O.3 62 SER62 -0.2179 + 389 N 40.7690 -30.2430 74.6650 N.am 63 GLU63 -0.1963 + 390 CA 39.5450 -29.4170 74.5740 C.3 63 GLU63 0.1733 + 391 C 38.8440 -29.4810 73.2080 C.2 63 GLU63 0.2616 + 392 O 37.6170 -29.5420 73.1580 O.2 63 GLU63 -0.2715 + 393 CB 39.8460 -27.9610 74.9250 C.3 63 GLU63 0.0429 + 394 CG 40.3140 -27.7500 76.3570 C.3 63 GLU63 0.1163 + 395 CD 39.3100 -28.2370 77.3900 C.2 63 GLU63 0.3649 + 396 OE1 38.1010 -28.3340 77.0730 O.co2 63 GLU63 -0.2457 + 397 OE2 39.7340 -28.5270 78.5270 O.co2 63 GLU63 -0.2457 + 398 N 39.6320 -29.4850 72.1240 N.am 64 LYS64 -0.1963 + 399 CA 39.1510 -29.7010 70.7340 C.3 64 LYS64 0.1728 + 400 C 38.1880 -30.8870 70.5500 C.2 64 LYS64 0.2616 + 401 O 37.2790 -30.8330 69.7270 O.2 64 LYS64 -0.2715 + 402 CB 40.3390 -29.9530 69.7770 C.3 64 LYS64 0.0311 + 403 CG 41.2510 -28.7660 69.4900 C.3 64 LYS64 0.0038 + 404 CD 42.3780 -29.1680 68.5210 C.3 64 LYS64 0.0206 + 405 CE 41.9290 -29.1550 67.0500 C.3 64 LYS64 0.1093 + 406 NZ 41.4870 -27.7960 66.5760 N.3 64 LYS64 -0.1314 + 407 N 38.4090 -31.9590 71.2970 N.am 65 LEU65 -0.1963 + 408 CA 37.7870 -33.2370 70.9980 C.3 65 LEU65 0.1728 + 409 C 36.2600 -33.2400 70.9050 C.2 65 LEU65 0.2616 + 410 O 35.5690 -32.6050 71.7040 O.2 65 LEU65 -0.2715 + 411 CB 38.2480 -34.3120 72.0020 C.3 65 LEU65 0.0311 + 412 CG 39.6740 -34.8630 71.8370 C.3 65 LEU65 0.0022 + 413 CD1 39.8840 -36.0830 72.7290 C.3 65 LEU65 0.0001 + 414 CD2 40.0060 -35.2140 70.3880 C.3 65 LEU65 0.0001 + 415 N 35.7990 -33.8690 69.8220 N.am 66 ARG66 -0.1963 + 416 CA 34.5740 -34.6920 69.7320 C.3 66 ARG66 0.1729 + 417 C 33.8270 -35.0000 71.0700 C.2 66 ARG66 0.2616 + 418 O 33.1560 -34.1250 71.6130 O.2 66 ARG66 -0.2715 + 419 CB 34.9540 -35.9960 68.9750 C.3 66 ARG66 0.0348 + 420 CG 36.3070 -36.5930 69.4180 C.3 66 ARG66 0.0492 + 421 CD 36.3380 -38.1150 69.5010 C.3 66 ARG66 0.2205 + 422 NE 36.4200 -38.7280 68.1790 N.pl3 66 ARG66 -0.0865 + 423 CZ 37.5210 -38.8010 67.4220 C.cat 66 ARG66 0.5346 + 424 NH1 38.6900 -38.2930 67.8260 N.pl3 66 ARG66 0.1354 + 425 NH2 37.4460 -39.3890 66.2310 N.pl3 66 ARG66 0.1354 + 426 N 33.9450 -36.2220 71.5930 N.am 67 ARG67 -0.1963 + 427 CA 33.2410 -36.6590 72.7880 C.3 67 ARG67 0.1729 + 428 C 34.1250 -36.3970 74.0240 C.2 67 ARG67 0.2616 + 429 O 35.2830 -36.8200 74.0710 O.2 67 ARG67 -0.2715 + 430 CB 32.9100 -38.1640 72.6580 C.3 67 ARG67 0.0348 + 431 CG 32.0440 -38.7830 73.7700 C.3 67 ARG67 0.0492 + 432 CD 31.7250 -40.2700 73.5480 C.3 67 ARG67 0.2205 + 433 NE 32.8090 -41.0090 72.8790 N.pl3 67 ARG67 -0.0865 + 434 CZ 33.9780 -41.3630 73.4280 C.cat 67 ARG67 0.5346 + 435 NH1 34.2670 -41.0690 74.6950 N.pl3 67 ARG67 0.1354 + 436 NH2 34.8790 -42.0200 72.6940 N.pl3 67 ARG67 0.1354 + 437 N 33.5730 -35.6770 75.0000 N.am 68 ALA68 -0.1964 + 438 CA 34.1090 -35.5990 76.3690 C.3 68 ALA68 0.1713 + 439 C 35.4380 -34.8380 76.4770 C.2 68 ALA68 0.2458 + 440 O 36.4060 -35.3510 77.0500 O.2 68 ALA68 -0.2730 + 441 CB 34.2180 -37.0040 76.9790 C.3 68 ALA68 0.0333 + 442 N 35.4750 -33.5900 75.9690 N.am 69 PRO69 -0.2716 + 443 CA 36.7180 -32.8230 76.0120 C.3 69 PRO69 0.1536 + 444 C 37.0810 -32.4550 77.4480 C.2 69 PRO69 0.2599 + 445 O 36.1870 -32.3030 78.2880 O.2 69 PRO69 -0.2715 + 446 CB 36.3710 -31.5650 75.2080 C.3 69 PRO69 0.0310 + 447 CG 34.9190 -31.3490 75.5030 C.3 69 PRO69 0.0237 + 448 CD 34.3210 -32.7320 75.6180 C.3 69 PRO69 0.0939 + 449 N 38.3750 -32.3310 77.7380 N.am 70 GLY70 -0.1941 + 450 CA 38.8310 -31.9380 79.0820 C.3 70 GLY70 0.2014 + 451 C 38.7530 -33.0180 80.1700 C.2 70 GLY70 0.2639 + 452 O 39.2000 -32.7510 81.2790 O.2 70 GLY70 -0.2714 + 453 N 38.2230 -34.2220 79.8710 N.am 71 GLU71 -0.1963 + 454 CA 38.0590 -35.3050 80.8700 C.3 71 GLU71 0.1733 + 455 C 39.3020 -36.1860 81.0770 C.2 71 GLU71 0.2616 + 456 O 40.1210 -36.3900 80.1680 O.2 71 GLU71 -0.2715 + 457 CB 36.8840 -36.2390 80.5250 C.3 71 GLU71 0.0429 + 458 CG 35.5230 -35.5530 80.3760 C.3 71 GLU71 0.1163 + 459 CD 34.8100 -35.2270 81.6870 C.2 71 GLU71 0.3649 + 460 OE1 33.5640 -35.2720 81.6890 O.co2 71 GLU71 -0.2457 + 461 OE2 35.4610 -34.9160 82.7110 O.co2 71 GLU71 -0.2457 + 462 N 39.3870 -36.7160 82.2870 N.am 72 VAL72 -0.1963 + 463 CA 40.4420 -37.6180 82.6730 C.3 72 VAL72 0.1727 + 464 C 40.0590 -39.0170 82.1740 C.2 72 VAL72 0.2616 + 465 O 38.9720 -39.5150 82.4810 O.2 72 VAL72 -0.2715 + 466 CB 40.6970 -37.5780 84.2000 C.3 72 VAL72 0.0290 + 467 CG1 41.7080 -38.6350 84.6280 C.3 72 VAL72 0.0023 + 468 CG2 41.2100 -36.2070 84.5990 C.3 72 VAL72 0.0023 + 469 N 40.9630 -39.6190 81.4010 N.am 73 CYS73 -0.1954 + 470 CA 40.7720 -40.9230 80.7740 C.3 73 CYS73 0.1843 + 471 C 42.1000 -41.7210 80.8510 C.2 73 CYS73 0.2625 + 472 O 43.1190 -41.2050 81.3100 O.2 73 CYS73 -0.2714 + 473 CB 40.3310 -40.7170 79.3110 C.3 73 CYS73 0.0997 + 474 SG 38.9760 -41.7820 78.7530 S.3 73 CYS73 -0.0797 + 475 N 42.0590 -42.9850 80.4450 N.am 74 PHE74 -0.1960 + 476 CA 43.2370 -43.7790 80.2010 C.3 74 PHE74 0.1756 + 477 C 43.4840 -43.7510 78.6930 C.2 74 PHE74 0.2466 + 478 O 42.5720 -43.5050 77.9160 O.2 74 PHE74 -0.2730 + 479 CB 43.0260 -45.2380 80.6510 C.3 74 PHE74 0.0574 + 480 CG 43.0340 -45.4380 82.1420 C.ar 74 PHE74 -0.0200 + 481 CD1 44.2010 -45.2180 82.8810 C.ar 74 PHE74 -0.0042 + 482 CD2 41.8970 -45.8890 82.8090 C.ar 74 PHE74 -0.0042 + 483 CE1 44.2310 -45.3870 84.2430 C.ar 74 PHE74 -0.0003 + 484 CE2 41.9160 -46.0800 84.1900 C.ar 74 PHE74 -0.0003 + 485 CZ 43.0850 -45.8420 84.9020 C.ar 74 PHE74 -0.0000 + 486 N 44.7310 -43.9890 78.2710 N.am 75 PRO75 -0.2641 + 487 CA 44.9850 -44.0980 76.8400 C.3 75 PRO75 0.1762 + 488 C 44.2020 -45.2600 76.2170 C.2 75 PRO75 0.2642 + 489 O 44.0380 -46.3220 76.8510 O.2 75 PRO75 -0.2712 + 490 CB 46.4940 -44.3910 76.7490 C.2 75 PRO75 -0.0003 + 491 CG 47.0370 -44.3600 78.1210 C.2 75 PRO75 -0.0071 + 492 CD 45.9490 -44.0990 79.1000 C.3 75 PRO75 0.1204 + 493 N 43.7330 -45.0720 74.9870 N.am 76 GLY76 -0.1938 + 494 CA 42.9970 -46.1320 74.3020 C.3 76 GLY76 0.2014 + 495 C 42.1710 -45.6340 73.1570 C.2 76 GLY76 0.2639 + 496 O 42.1670 -44.4650 72.8800 O.2 76 GLY76 -0.2714 + 497 N 41.4450 -46.5370 72.5110 N.am 77 GLY77 -0.1939 + 498 CA 40.6370 -46.1660 71.3640 C.3 77 GLY77 0.2014 + 499 C 40.0920 -47.3480 70.6280 C.2 77 GLY77 0.2639 + 500 O 40.1630 -48.4930 71.1050 O.2 77 GLY77 -0.2714 + 501 N 39.5870 -47.0650 69.4310 N.am 78 LYS78 -0.1963 + 502 CA 38.7930 -48.0090 68.6590 C.3 78 LYS78 0.1728 + 503 C 39.6510 -48.9980 67.9200 C.2 78 LYS78 0.2616 + 504 O 40.6370 -48.6340 67.3420 O.2 78 LYS78 -0.2715 + 505 CB 37.9420 -47.2280 67.6760 C.3 78 LYS78 0.0311 + 506 CG 36.9130 -48.0450 66.9270 C.3 78 LYS78 0.0038 + 507 CD 35.7950 -47.1210 66.4550 C.3 78 LYS78 0.0206 + 508 CE 34.9450 -47.7340 65.3410 C.3 78 LYS78 0.1093 + 509 NZ 34.4970 -49.1180 65.6330 N.3 78 LYS78 -0.1314 + 510 N 39.2810 -50.2700 67.9230 N.am 79 ARG79 -0.1963 + 511 CA 40.0390 -51.2860 67.1770 C.3 79 ARG79 0.1729 + 512 C 39.9870 -51.0180 65.6900 C.2 79 ARG79 0.2616 + 513 O 39.0010 -50.4950 65.2040 O.2 79 ARG79 -0.2715 + 514 CB 39.4840 -52.6710 67.4300 C.3 79 ARG79 0.0348 + 515 CG 40.2870 -53.7760 66.7550 C.3 79 ARG79 0.0492 + 516 CD 39.9740 -55.1390 67.3350 C.3 79 ARG79 0.2205 + 517 NE 40.5900 -56.2430 66.5730 N.pl3 79 ARG79 -0.0865 + 518 CZ 40.7310 -57.4960 67.0250 C.cat 79 ARG79 0.5346 + 519 NH1 40.3320 -57.8450 68.2550 N.pl3 79 ARG79 0.1354 + 520 NH2 41.2870 -58.4190 66.2520 N.pl3 79 ARG79 0.1354 + 521 N 41.0640 -51.3540 64.9760 N.am 80 ASP80 -0.1958 + 522 CA 41.0970 -51.1810 63.5280 C.3 80 ASP80 0.1825 + 523 C 41.6390 -52.4390 62.8560 C.2 80 ASP80 0.2464 + 524 O 42.0960 -53.3680 63.5540 O.2 80 ASP80 -0.2730 + 525 CB 41.7760 -49.8300 63.1120 C.3 80 ASP80 0.1450 + 526 CG 43.3240 -49.8880 62.9450 C.2 80 ASP80 0.3671 + 527 OD1 43.9880 -50.9540 62.8890 O.co2 80 ASP80 -0.2456 + 528 OD2 43.8830 -48.7830 62.8260 O.co2 80 ASP80 -0.2456 + 529 N 41.5700 -52.5050 61.5060 N.am 81 PRO81 -0.2715 + 530 CA 41.8750 -53.8090 60.8840 C.3 81 PRO81 0.1536 + 531 C 43.3130 -54.2400 60.9450 C.2 81 PRO81 0.2599 + 532 O 43.5710 -55.4320 60.7650 O.2 81 PRO81 -0.2715 + 533 CB 41.4140 -53.6370 59.4290 C.3 81 PRO81 0.0310 + 534 CG 40.4300 -52.5160 59.4630 C.3 81 PRO81 0.0237 + 535 CD 40.9460 -51.5850 60.5400 C.3 81 PRO81 0.0939 + 536 N 44.2460 -53.3130 61.2100 N.am 82 THR82 -0.1937 + 537 CA 45.6800 -53.6830 61.3820 C.3 82 THR82 0.2028 + 538 C 45.9930 -54.3970 62.7240 C.2 82 THR82 0.2642 + 539 O 47.0520 -55.0350 62.8440 O.2 82 THR82 -0.2714 + 540 CB 46.6540 -52.4710 61.2490 C.3 82 THR82 0.1808 + 541 OG1 46.7410 -51.7430 62.4750 O.3 82 THR82 -0.2208 + 542 CG2 46.2430 -51.4980 60.1490 C.3 82 THR82 0.0379 + 543 N 45.1150 -54.2690 63.7380 N.am 83 ASP83 -0.1957 + 544 CA 45.3970 -54.8440 65.0730 C.3 83 ASP83 0.1840 + 545 C 45.2510 -56.3690 65.0270 C.2 83 ASP83 0.2622 + 546 O 44.1930 -56.8640 64.6220 O.2 83 ASP83 -0.2715 + 547 CB 44.4520 -54.2820 66.1320 C.3 83 ASP83 0.1450 + 548 CG 44.5790 -52.7930 66.3140 C.2 83 ASP83 0.3671 + 549 OD1 45.7040 -52.2770 66.3120 O.co2 83 ASP83 -0.2456 + 550 OD2 43.5440 -52.1130 66.4810 O.co2 83 ASP83 -0.2456 + 551 N 46.3000 -57.0870 65.4440 N.am 84 MET84 -0.1963 + 552 CA 46.2860 -58.5620 65.5760 C.3 84 MET84 0.1736 + 553 C 45.3300 -59.0910 66.6540 C.2 84 MET84 0.2616 + 554 O 44.8230 -60.2130 66.5490 O.2 84 MET84 -0.2715 + 555 CB 47.6980 -59.1020 65.9110 C.3 84 MET84 0.0427 + 556 CG 48.6880 -59.2050 64.7360 C.3 84 MET84 0.0599 + 557 SD 48.4950 -60.5140 63.4620 S.3 84 MET84 -0.1393 + 558 CE 47.7560 -61.9000 64.3520 C.3 84 MET84 0.0692 + 559 N 45.1750 -58.3330 67.7360 N.am 85 ASP85 -0.1957 + 560 CA 44.2930 -58.6990 68.8480 C.3 85 ASP85 0.1840 + 561 C 43.9750 -57.4080 69.6030 C.2 85 ASP85 0.2622 + 562 O 44.4540 -56.3320 69.1920 O.2 85 ASP85 -0.2715 + 563 CB 44.9480 -59.7980 69.7240 C.3 85 ASP85 0.1450 + 564 CG 46.3390 -59.4070 70.2560 C.2 85 ASP85 0.3671 + 565 OD1 46.6640 -58.2050 70.3380 O.co2 85 ASP85 -0.2456 + 566 OD2 47.1020 -60.3210 70.6410 O.co2 85 ASP85 -0.2456 + 567 N 43.2070 -57.5100 70.6920 N.am 86 ASP86 -0.1957 + 568 CA 42.7170 -56.3410 71.4650 C.3 86 ASP86 0.1840 + 569 C 43.8050 -55.5820 72.2240 C.2 86 ASP86 0.2622 + 570 O 43.6980 -54.3670 72.4410 O.2 86 ASP86 -0.2715 + 571 CB 41.5480 -56.7380 72.4080 C.3 86 ASP86 0.1450 + 572 CG 40.2500 -57.0530 71.6360 C.2 86 ASP86 0.3671 + 573 OD1 39.8800 -56.2770 70.7230 O.co2 86 ASP86 -0.2456 + 574 OD2 39.5860 -58.0740 71.9350 O.co2 86 ASP86 -0.2456 + 575 N 44.8380 -56.3020 72.6200 N.am 87 ALA87 -0.1963 + 576 CA 46.0330 -55.7080 73.2420 C.3 87 ALA87 0.1728 + 577 C 46.7780 -54.8070 72.2650 C.2 87 ALA87 0.2616 + 578 O 47.2190 -53.7000 72.6010 O.2 87 ALA87 -0.2715 + 579 CB 46.9560 -56.8180 73.7200 C.3 87 ALA87 0.0334 + 580 N 46.9090 -55.2850 71.0290 N.am 88 ALA88 -0.1963 + 581 CA 47.5370 -54.4700 69.9730 C.3 88 ALA88 0.1728 + 582 C 46.8480 -53.1120 69.8200 C.2 88 ALA88 0.2617 + 583 O 47.5290 -52.1180 69.6980 O.2 88 ALA88 -0.2715 + 584 CB 47.5940 -55.2230 68.6590 C.3 88 ALA88 0.0334 + 585 N 45.5110 -53.0720 69.9040 N.am 89 THR89 -0.1937 + 586 CA 44.7460 -51.7950 69.8830 C.3 89 THR89 0.2028 + 587 C 45.1620 -50.8250 70.9680 C.2 89 THR89 0.2642 + 588 O 45.2950 -49.6020 70.7270 O.2 89 THR89 -0.2714 + 589 CB 43.2260 -52.0440 70.0660 C.3 89 THR89 0.1808 + 590 OG1 42.7480 -52.9280 69.0400 O.3 89 THR89 -0.2208 + 591 CG2 42.4230 -50.7240 70.0470 C.3 89 THR89 0.0379 + 592 N 45.3200 -51.3710 72.1780 N.am 90 ALA90 -0.1963 + 593 CA 45.7010 -50.5710 73.3310 C.3 90 ALA90 0.1728 + 594 C 47.1110 -49.9760 73.1610 C.2 90 ALA90 0.2616 + 595 O 47.3200 -48.8030 73.4160 O.2 90 ALA90 -0.2715 + 596 CB 45.6230 -51.4140 74.5910 C.3 90 ALA90 0.0334 + 597 N 48.0530 -50.8030 72.7290 N.am 91 LEU91 -0.1963 + 598 CA 49.4380 -50.3710 72.4720 C.3 91 LEU91 0.1728 + 599 C 49.5770 -49.3200 71.3490 C.2 91 LEU91 0.2616 + 600 O 50.2500 -48.2940 71.5400 O.2 91 LEU91 -0.2715 + 601 CB 50.3370 -51.5760 72.1620 C.3 91 LEU91 0.0311 + 602 CG 50.4650 -52.6140 73.2910 C.3 91 LEU91 0.0022 + 603 CD1 51.4780 -53.6960 72.9830 C.3 91 LEU91 0.0001 + 604 CD2 50.8620 -51.9260 74.5720 C.3 91 LEU91 0.0001 + 605 N 48.9330 -49.5790 70.2070 N.am 92 ARG92 -0.1963 + 606 CA 48.9030 -48.6410 69.0620 C.3 92 ARG92 0.1729 + 607 C 48.3930 -47.2660 69.4420 C.2 92 ARG92 0.2616 + 608 O 48.9940 -46.2530 69.0990 O.2 92 ARG92 -0.2715 + 609 CB 48.0540 -49.2020 67.9150 C.3 92 ARG92 0.0348 + 610 CG 47.8540 -48.2290 66.7340 C.3 92 ARG92 0.0492 + 611 CD 47.1560 -48.8650 65.5330 C.3 92 ARG92 0.2205 + 612 NE 45.8640 -49.4530 65.9180 N.pl3 92 ARG92 -0.0865 + 613 CZ 44.7330 -48.7740 66.1140 C.cat 92 ARG92 0.5346 + 614 NH1 44.6740 -47.4550 65.9390 N.pl3 92 ARG92 0.1354 + 615 NH2 43.6310 -49.4370 66.4840 N.pl3 92 ARG92 0.1354 + 616 N 47.2720 -47.2430 70.1530 N.am 93 GLU93 -0.1963 + 617 CA 46.6840 -45.9920 70.6130 C.3 93 GLU93 0.1733 + 618 C 47.5470 -45.2530 71.6640 C.2 93 GLU93 0.2616 + 619 O 47.6090 -44.0360 71.6410 O.2 93 GLU93 -0.2715 + 620 CB 45.2590 -46.2530 71.1370 C.3 93 GLU93 0.0429 + 621 CG 44.2460 -46.5920 70.0410 C.3 93 GLU93 0.1163 + 622 CD 43.7950 -45.3690 69.2460 C.2 93 GLU93 0.3649 + 623 OE1 44.4380 -44.3110 69.2870 O.co2 93 GLU93 -0.2457 + 624 OE2 42.7820 -45.4480 68.5650 O.co2 93 GLU93 -0.2457 + 625 N 48.1930 -45.9910 72.5760 N.am 94 ALA94 -0.1963 + 626 CA 49.0530 -45.3980 73.5810 C.3 94 ALA94 0.1728 + 627 C 50.2860 -44.7270 72.9430 C.2 94 ALA94 0.2616 + 628 O 50.6430 -43.6290 73.3440 O.2 94 ALA94 -0.2715 + 629 CB 49.4880 -46.4340 74.5900 C.3 94 ALA94 0.0334 + 630 N 50.8900 -45.3710 71.9470 N.am 95 GLN95 -0.1963 + 631 CA 51.9890 -44.7950 71.1720 C.3 95 GLN95 0.1733 + 632 C 51.5960 -43.4680 70.5160 C.2 95 GLN95 0.2616 + 633 O 52.2440 -42.4290 70.7140 O.2 95 GLN95 -0.2715 + 634 CB 52.4820 -45.7930 70.1110 C.3 95 GLN95 0.0408 + 635 CG 53.6230 -45.2470 69.2350 C.3 95 GLN95 0.0908 + 636 CD 54.5700 -46.3050 68.6720 C.2 95 GLN95 0.2608 + 637 OE1 54.2260 -47.4730 68.5060 O.2 95 GLN95 -0.2717 + 638 NE2 55.7850 -45.8900 68.3940 N.am 95 GLN95 -0.0878 + 639 N 50.5160 -43.5170 69.7610 N.am 96 GLU96 -0.1963 + 640 CA 49.9820 -42.3400 69.1150 C.3 96 GLU96 0.1733 + 641 C 49.5590 -41.2070 70.0900 C.2 96 GLU96 0.2616 + 642 O 49.7250 -40.0230 69.7760 O.2 96 GLU96 -0.2715 + 643 CB 48.8900 -42.7840 68.1140 C.3 96 GLU96 0.0429 + 644 CG 47.5740 -42.0300 68.1020 C.3 96 GLU96 0.1163 + 645 CD 47.6270 -40.6870 67.4140 C.2 96 GLU96 0.3649 + 646 OE1 48.7230 -40.1930 67.0850 O.co2 96 GLU96 -0.2457 + 647 OE2 46.5440 -40.1160 67.2050 O.co2 96 GLU96 -0.2457 + 648 N 49.0610 -41.5360 71.2830 N.am 97 GLU97 -0.1963 + 649 CA 48.5400 -40.4920 72.1780 C.3 97 GLU97 0.1733 + 650 C 49.5760 -39.8950 73.1220 C.2 97 GLU97 0.2616 + 651 O 49.5190 -38.7060 73.4030 O.2 97 GLU97 -0.2715 + 652 CB 47.3540 -41.0050 72.9850 C.3 97 GLU97 0.0429 + 653 CG 46.1170 -41.2600 72.1390 C.3 97 GLU97 0.1163 + 654 CD 45.1200 -42.2500 72.7500 C.2 97 GLU97 0.3649 + 655 OE1 45.2370 -42.5750 73.9470 O.co2 97 GLU97 -0.2457 + 656 OE2 44.2200 -42.7100 72.0060 O.co2 97 GLU97 -0.2457 + 657 N 50.4790 -40.7230 73.6570 N.am 98 VAL98 -0.1963 + 658 CA 51.4830 -40.2660 74.6250 C.3 98 VAL98 0.1727 + 659 C 52.9290 -40.6720 74.2860 C.2 98 VAL98 0.2617 + 660 O 53.8110 -40.4770 75.1130 O.2 98 VAL98 -0.2715 + 661 CB 51.1230 -40.7490 76.0480 C.3 98 VAL98 0.0290 + 662 CG1 49.7400 -40.2490 76.4290 C.3 98 VAL98 0.0023 + 663 CG2 51.1520 -42.2640 76.1890 C.3 98 VAL98 0.0023 + 664 N 53.1680 -41.2350 73.0940 N.am 99 GLY99 -0.1940 + 665 CA 54.5130 -41.6150 72.6780 C.3 99 GLY99 0.2014 + 666 C 55.0630 -42.9200 73.2410 C.2 99 GLY99 0.2639 + 667 O 56.2080 -43.2920 72.9480 O.2 99 GLY99 -0.2714 + 668 N 54.2490 -43.6580 73.9930 N.am 100 LEU100 -0.1963 + 669 CA 54.6840 -44.9300 74.5570 C.3 100 LEU100 0.1728 + 670 C 54.9760 -45.9540 73.4770 C.2 100 LEU100 0.2616 + 671 O 54.0850 -46.3130 72.7250 O.2 100 LEU100 -0.2715 + 672 CB 53.6110 -45.4810 75.5020 C.3 100 LEU100 0.0311 + 673 CG 54.0030 -46.6880 76.3530 C.3 100 LEU100 0.0022 + 674 CD1 55.0500 -46.3280 77.4190 C.3 100 LEU100 0.0001 + 675 CD2 52.7440 -47.2780 76.9960 C.3 100 LEU100 0.0001 + 676 N 56.1970 -46.4710 73.4710 N.am 101 ARG101 -0.1964 + 677 CA 56.7000 -47.3980 72.4670 C.3 101 ARG101 0.1714 + 678 C 56.4730 -48.8590 72.9270 C.2 101 ARG101 0.2458 + 679 O 56.5480 -49.1410 74.1380 O.2 101 ARG101 -0.2730 + 680 CB 58.1940 -47.1540 72.2610 C.3 101 ARG101 0.0347 + 681 CG 58.6090 -46.9240 70.8230 C.3 101 ARG101 0.0492 + 682 CD 58.7510 -45.4460 70.5220 C.3 101 ARG101 0.2205 + 683 NE 60.0330 -44.9490 71.0260 N.pl3 101 ARG101 -0.0865 + 684 CZ 60.5840 -43.7690 70.7160 C.cat 101 ARG101 0.5346 + 685 NH1 59.9760 -42.9090 69.8990 N.pl3 101 ARG101 0.1354 + 686 NH2 61.7670 -43.4420 71.2360 N.pl3 101 ARG101 0.1354 + 687 N 56.1780 -49.7890 71.9870 N.am 102 PRO102 -0.2716 + 688 CA 55.9440 -51.1570 72.4800 C.3 102 PRO102 0.1536 + 689 C 57.0200 -51.8610 73.3090 C.2 102 PRO102 0.2599 + 690 O 56.6520 -52.6290 74.1780 O.2 102 PRO102 -0.2715 + 691 CB 55.5580 -51.9220 71.2010 C.3 102 PRO102 0.0310 + 692 CG 54.7070 -50.9010 70.4810 C.3 102 PRO102 0.0237 + 693 CD 55.3820 -49.5590 70.7530 C.3 102 PRO102 0.0939 + 694 N 58.3030 -51.5830 73.1000 N.am 103 HIS103 -0.1960 + 695 CA 59.3530 -52.1190 73.9970 C.3 103 HIS103 0.1787 + 696 C 59.3530 -51.4890 75.4290 C.2 103 HIS103 0.2620 + 697 O 59.9830 -52.0180 76.3430 O.2 103 HIS103 -0.2715 + 698 CB 60.7610 -52.0120 73.3420 C.3 103 HIS103 0.0785 + 699 CG 61.3080 -50.6020 73.2600 C.ar 103 HIS103 0.0821 + 700 ND1 61.0100 -49.7350 72.2230 N.ar 103 HIS103 -0.2267 + 701 CD2 62.1460 -49.9210 74.0830 C.ar 103 HIS103 0.1154 + 702 CE1 61.6350 -48.5840 72.4140 C.ar 103 HIS103 0.1986 + 703 NE2 62.3310 -48.6690 73.5340 N.ar 103 HIS103 -0.2212 + 704 N 58.6440 -50.3720 75.6230 N.am 104 GLN104 -0.1963 + 705 CA 58.5610 -49.7420 76.9250 C.3 104 GLN104 0.1733 + 706 C 57.3950 -50.2360 77.7600 C.2 104 GLN104 0.2616 + 707 O 57.1550 -49.6830 78.8230 O.2 104 GLN104 -0.2715 + 708 CB 58.4640 -48.2360 76.7720 C.3 104 GLN104 0.0408 + 709 CG 59.5950 -47.6200 75.9380 C.3 104 GLN104 0.0908 + 710 CD 59.4670 -46.1140 75.8230 C.2 104 GLN104 0.2608 + 711 OE1 60.2780 -45.3650 76.3900 O.2 104 GLN104 -0.2717 + 712 NE2 58.4280 -45.6540 75.1250 N.am 104 GLN104 -0.0878 + 713 N 56.6730 -51.2520 77.2870 N.am 105 VAL105 -0.1963 + 714 CA 55.5060 -51.7650 77.9700 C.3 105 VAL105 0.1727 + 715 C 55.4260 -53.3120 77.9280 C.2 105 VAL105 0.2616 + 716 O 55.5920 -53.9390 76.8920 O.2 105 VAL105 -0.2715 + 717 CB 54.2230 -51.0620 77.4530 C.3 105 VAL105 0.0290 + 718 CG1 54.1340 -51.0790 75.9420 C.3 105 VAL105 0.0023 + 719 CG2 52.9710 -51.6930 78.0540 C.3 105 VAL105 0.0023 + 720 N 55.2340 -53.9180 79.0980 N.am 106 GLU106 -0.1963 + 721 CA 54.9350 -55.3470 79.2170 C.3 106 GLU106 0.1733 + 722 C 53.4290 -55.5020 79.6070 C.2 106 GLU106 0.2616 + 723 O 53.0050 -55.1610 80.7280 O.2 106 GLU106 -0.2715 + 724 CB 55.8490 -55.9830 80.2790 C.3 106 GLU106 0.0429 + 725 CG 55.6950 -57.4970 80.4400 C.3 106 GLU106 0.1163 + 726 CD 56.4670 -58.0750 81.6400 C.2 106 GLU106 0.3649 + 727 OE1 57.2290 -57.3470 82.3520 O.co2 106 GLU106 -0.2457 + 728 OE2 56.2920 -59.2910 81.8750 O.co2 106 GLU106 -0.2457 + 729 N 52.6320 -56.0100 78.6810 N.am 107 VAL107 -0.1963 + 730 CA 51.2260 -56.2740 78.9510 C.3 107 VAL107 0.1727 + 731 C 51.1410 -57.5390 79.7950 C.2 107 VAL107 0.2616 + 732 O 51.5790 -58.5860 79.3680 O.2 107 VAL107 -0.2715 + 733 CB 50.3940 -56.4350 77.6540 C.3 107 VAL107 0.0290 + 734 CG1 48.9290 -56.8330 77.9670 C.3 107 VAL107 0.0023 + 735 CG2 50.4510 -55.1350 76.8410 C.3 107 VAL107 0.0023 + 736 N 50.5460 -57.4210 80.9730 N.am 108 VAL108 -0.1963 + 737 CA 50.5560 -58.4780 81.9700 C.3 108 VAL108 0.1727 + 738 C 49.2560 -59.2880 81.9550 C.2 108 VAL108 0.2616 + 739 O 49.2730 -60.5000 82.2540 O.2 108 VAL108 -0.2715 + 740 CB 50.7300 -57.8680 83.3780 C.3 108 VAL108 0.0290 + 741 CG1 50.6790 -58.9470 84.4380 C.3 108 VAL108 0.0023 + 742 CG2 52.0340 -57.1240 83.4650 C.3 108 VAL108 0.0023 + 743 N 48.1420 -58.5980 81.6850 N.am 109 CYS109 -0.1954 + 744 CA 46.8210 -59.1880 81.7030 C.3 109 CYS109 0.1843 + 745 C 45.6920 -58.2920 81.1610 C.2 109 CYS109 0.2626 + 746 O 45.8110 -57.0680 81.0060 O.2 109 CYS109 -0.2714 + 747 CB 46.4360 -59.6020 83.1260 C.3 109 CYS109 0.0997 + 748 SG 45.8410 -58.2610 84.1440 S.3 109 CYS109 -0.0797 + 749 N 44.5770 -58.9560 80.9740 N.am 110 CYS110 -0.1954 + 750 CA 43.3620 -58.4170 80.4410 C.3 110 CYS110 0.1843 + 751 C 42.3080 -58.5190 81.5680 C.2 110 CYS110 0.2625 + 752 O 41.9870 -59.6250 82.0110 O.2 110 CYS110 -0.2714 + 753 CB 43.0100 -59.3240 79.2480 C.3 110 CYS110 0.0997 + 754 SG 41.4620 -58.9820 78.4660 S.3 110 CYS110 -0.0797 + 755 N 41.8130 -57.3840 82.0500 N.am 111 LEU111 -0.1963 + 756 CA 40.7870 -57.3620 83.0870 C.3 111 LEU111 0.1728 + 757 C 39.3760 -57.5160 82.4920 C.2 111 LEU111 0.2616 + 758 O 39.2230 -57.6180 81.2670 O.2 111 LEU111 -0.2715 + 759 CB 40.8800 -56.0790 83.9310 C.3 111 LEU111 0.0311 + 760 CG 42.0790 -56.0160 84.8800 C.3 111 LEU111 0.0022 + 761 CD1 42.1500 -54.6750 85.5690 C.3 111 LEU111 0.0001 + 762 CD2 42.0360 -57.1220 85.9100 C.3 111 LEU111 0.0001 + 763 N 38.3620 -57.5820 83.3730 N.am 112 VAL112 -0.1964 + 764 CA 36.9730 -57.6870 82.9560 C.3 112 VAL112 0.1712 + 765 C 36.5630 -56.5750 82.0130 C.2 112 VAL112 0.2458 + 766 O 36.7040 -55.4050 82.3530 O.2 112 VAL112 -0.2730 + 767 CB 35.9120 -57.6950 84.1240 C.3 112 VAL112 0.0289 + 768 CG1 35.8530 -59.0700 84.7670 C.3 112 VAL112 0.0023 + 769 CG2 36.1240 -56.5940 85.1590 C.3 112 VAL112 0.0023 + 770 N 35.9880 -56.9410 80.8610 N.am 113 PRO113 -0.2716 + 771 CA 35.5120 -55.9000 79.9650 C.3 113 PRO113 0.1536 + 772 C 34.2480 -55.2850 80.4640 C.2 113 PRO113 0.2599 + 773 O 33.5730 -55.8580 81.3000 O.2 113 PRO113 -0.2715 + 774 CB 35.2720 -56.6180 78.6520 C.3 113 PRO113 0.0310 + 775 CG 35.0980 -58.0370 79.0080 C.3 113 PRO113 0.0237 + 776 CD 35.9410 -58.2670 80.2390 C.3 113 PRO113 0.0939 + 777 N 33.9160 -54.1020 79.9830 N.am 114 CYS114 -0.1954 + 778 CA 32.6420 -53.5460 80.3300 C.3 114 CYS114 0.1843 + 779 C 31.8100 -53.3080 79.0550 C.2 114 CYS114 0.2625 + 780 O 32.3420 -53.1400 77.9570 O.2 114 CYS114 -0.2714 + 781 CB 32.7990 -52.3240 81.2190 C.3 114 CYS114 0.0997 + 782 SG 33.5920 -50.8940 80.4930 S.3 114 CYS114 -0.0797 + 783 N 30.4970 -53.3880 79.2380 N.am 115 LEU115 -0.1963 + 784 CA 29.5160 -53.3050 78.1730 C.3 115 LEU115 0.1728 + 785 C 28.8780 -51.9560 78.2730 C.2 115 LEU115 0.2616 + 786 O 28.5220 -51.5380 79.3500 O.2 115 LEU115 -0.2715 + 787 CB 28.4220 -54.3590 78.3670 C.3 115 LEU115 0.0311 + 788 CG 28.7790 -55.8120 78.0870 C.3 115 LEU115 0.0022 + 789 CD1 27.6440 -56.7250 78.5360 C.3 115 LEU115 0.0001 + 790 CD2 29.1170 -56.0260 76.6070 C.3 115 LEU115 0.0001 + 791 N 28.7050 -51.2790 77.1540 N.am 116 ILE116 -0.1963 + 792 CA 27.9650 -50.0280 77.1750 C.3 116 ILE116 0.1727 + 793 C 27.1090 -49.9090 75.9110 C.2 116 ILE116 0.2616 + 794 O 27.4750 -50.4400 74.8540 O.2 116 ILE116 -0.2715 + 795 CB 28.9180 -48.8270 77.5110 C.3 116 ILE116 0.0290 + 796 CG1 28.4930 -47.4970 76.8470 C.3 116 ILE116 0.0022 + 797 CG2 30.3930 -49.1610 77.2310 C.3 116 ILE116 0.0023 + 798 CD1 28.9570 -47.3240 75.4140 C.3 116 ILE116 0.0001 + 799 N 25.9400 -49.2760 76.0510 N.am 117 ASP117 -0.1957 + 800 CA 25.1010 -48.8820 74.9050 C.3 117 ASP117 0.1840 + 801 C 24.5120 -50.0500 74.0800 C.2 117 ASP117 0.2623 + 802 O 24.1850 -49.8850 72.9030 O.2 117 ASP117 -0.2715 + 803 CB 25.9230 -47.9340 74.0080 C.3 117 ASP117 0.1450 + 804 CG 25.0780 -47.1140 73.0510 C.2 117 ASP117 0.3671 + 805 OD1 24.0300 -46.5970 73.4800 O.co2 117 ASP117 -0.2456 + 806 OD2 25.4890 -46.9870 71.8630 O.co2 117 ASP117 -0.2456 + 807 N 24.3750 -51.2210 74.7030 N.am 118 THR118 -0.1937 + 808 CA 23.8880 -52.4690 74.0630 C.3 118 THR118 0.2028 + 809 C 24.8880 -53.1160 73.0920 C.2 118 THR118 0.2642 + 810 O 25.0200 -54.3510 73.0950 O.2 118 THR118 -0.2714 + 811 CB 22.4460 -52.3910 73.4040 C.3 118 THR118 0.1808 + 812 OG1 22.5110 -52.1240 71.9940 O.3 118 THR118 -0.2208 + 813 CG2 21.5270 -51.3640 74.0860 C.3 118 THR118 0.0379 + 814 N 25.6330 -52.2980 72.3390 N.am 119 ASP119 -0.1957 + 815 CA 26.4030 -52.7670 71.1530 C.3 119 ASP119 0.1840 + 816 C 27.9410 -52.6000 71.2370 C.2 119 ASP119 0.2623 + 817 O 28.6420 -52.8470 70.2590 O.2 119 ASP119 -0.2715 + 818 CB 25.8910 -52.0210 69.9010 C.3 119 ASP119 0.1450 + 819 CG 26.0500 -50.4710 69.9800 C.2 119 ASP119 0.3671 + 820 OD1 26.6340 -49.8830 70.9420 O.co2 119 ASP119 -0.2456 + 821 OD2 25.5290 -49.8130 69.0550 O.co2 119 ASP119 -0.2456 + 822 N 28.4600 -52.2050 72.3950 N.am 120 THR120 -0.1937 + 823 CA 29.8530 -51.7820 72.5240 C.3 120 THR120 0.2028 + 824 C 30.5510 -52.4240 73.7200 C.2 120 THR120 0.2642 + 825 O 29.9940 -52.4540 74.8290 O.2 120 THR120 -0.2714 + 826 CB 29.9380 -50.2330 72.6440 C.3 120 THR120 0.1808 + 827 OG1 29.3400 -49.6450 71.4870 O.3 120 THR120 -0.2208 + 828 CG2 31.3620 -49.7650 72.7850 C.3 120 THR120 0.0379 + 829 N 31.7810 -52.8810 73.4880 N.am 121 LEU121 -0.1963 + 830 CA 32.5850 -53.5930 74.4890 C.3 121 LEU121 0.1728 + 831 C 34.0030 -52.9700 74.5970 C.2 121 LEU121 0.2616 + 832 O 34.7370 -52.9130 73.6120 O.2 121 LEU121 -0.2715 + 833 CB 32.6830 -55.1000 74.1430 C.3 121 LEU121 0.0311 + 834 CG 33.4560 -56.0020 75.1320 C.3 121 LEU121 0.0022 + 835 CD1 32.5770 -56.5210 76.2280 C.3 121 LEU121 0.0001 + 836 CD2 34.0830 -57.2050 74.4720 C.3 121 LEU121 0.0001 + 837 N 34.3710 -52.5430 75.8090 N.am 122 ILE122 -0.1963 + 838 CA 35.6670 -51.9540 76.1240 C.3 122 ILE122 0.1727 + 839 C 36.5390 -52.9050 76.9470 C.2 122 ILE122 0.2617 + 840 O 36.1480 -53.2780 78.0440 O.2 122 ILE122 -0.2715 + 841 CB 35.4520 -50.6490 76.8630 C.3 122 ILE122 0.0290 + 842 CG1 34.4870 -49.7870 76.0100 C.3 122 ILE122 0.0022 + 843 CG2 36.7910 -49.9350 77.0900 C.3 122 ILE122 0.0023 + 844 CD1 34.3170 -48.3680 76.4540 C.3 122 ILE122 0.0001 + 845 N 37.7010 -53.2980 76.4050 N.am 123 THR123 -0.1937 + 846 CA 38.5760 -54.2400 77.0550 C.3 123 THR123 0.2013 + 847 C 39.8210 -53.5510 77.6800 C.2 123 THR123 0.2484 + 848 O 40.6210 -52.9770 76.9560 O.2 123 THR123 -0.2729 + 849 CB 39.0380 -55.3170 76.0620 C.3 123 THR123 0.1807 + 850 OG1 37.8980 -55.9210 75.4470 O.3 123 THR123 -0.2208 + 851 CG2 39.8480 -56.4210 76.7810 C.3 123 THR123 0.0379 + 852 N 39.9790 -53.6110 79.0250 N.am 124 PRO124 -0.2715 + 853 CA 41.1370 -53.0170 79.6950 C.3 124 PRO124 0.1536 + 854 C 42.3090 -53.9680 79.8850 C.2 124 PRO124 0.2599 + 855 O 42.1140 -55.0690 80.3500 O.2 124 PRO124 -0.2715 + 856 CB 40.5750 -52.5890 81.0390 C.3 124 PRO124 0.0310 + 857 CG 39.4350 -53.4950 81.3120 C.3 124 PRO124 0.0237 + 858 CD 38.9510 -54.0290 80.0000 C.3 124 PRO124 0.0939 + 859 N 43.5070 -53.5320 79.4890 N.am 125 PHE125 -0.1960 + 860 CA 44.7520 -54.2610 79.7090 C.3 125 PHE125 0.1771 + 861 C 45.6270 -53.5060 80.6920 C.2 125 PHE125 0.2619 + 862 O 45.7300 -52.2730 80.6250 O.2 125 PHE125 -0.2715 + 863 CB 45.5100 -54.4260 78.3880 C.3 125 PHE125 0.0574 + 864 CG 44.7730 -55.2600 77.3750 C.ar 125 PHE125 -0.0200 + 865 CD1 43.8430 -54.6710 76.5170 C.ar 125 PHE125 -0.0042 + 866 CD2 44.9940 -56.6180 77.2910 C.ar 125 PHE125 -0.0042 + 867 CE1 43.1220 -55.4420 75.6170 C.ar 125 PHE125 -0.0003 + 868 CE2 44.2920 -57.4010 76.3880 C.ar 125 PHE125 -0.0003 + 869 CZ 43.3530 -56.8160 75.5610 C.ar 125 PHE125 -0.0000 + 870 N 46.2510 -54.2360 81.6170 N.am 126 VAL126 -0.1963 + 871 CA 47.2300 -53.6510 82.5210 C.3 126 VAL126 0.1727 + 872 C 48.6460 -53.8450 81.9420 C.2 126 VAL126 0.2617 + 873 O 49.0090 -54.9450 81.4870 O.2 126 VAL126 -0.2715 + 874 CB 47.1270 -54.2520 83.9330 C.3 126 VAL126 0.0290 + 875 CG1 48.1320 -53.5690 84.8790 C.3 126 VAL126 0.0023 + 876 CG2 45.7070 -54.1020 84.4770 C.3 126 VAL126 0.0023 + 877 N 49.4300 -52.7730 81.9620 N.am 127 GLY127 -0.1940 + 878 CA 50.7810 -52.7640 81.4010 C.3 127 GLY127 0.2014 + 879 C 51.8030 -52.1850 82.3650 C.2 127 GLY127 0.2639 + 880 O 51.5450 -51.1500 82.9630 O.2 127 GLY127 -0.2714 + 881 N 52.9330 -52.8730 82.5360 N.am 128 LEU128 -0.1963 + 882 CA 54.0770 -52.3510 83.2950 C.3 128 LEU128 0.1728 + 883 C 54.9470 -51.4980 82.3960 C.2 128 LEU128 0.2616 + 884 O 55.4040 -51.9720 81.3430 O.2 128 LEU128 -0.2715 + 885 CB 54.9770 -53.4720 83.8100 C.3 128 LEU128 0.0311 + 886 CG 54.4980 -54.4890 84.8260 C.3 128 LEU128 0.0022 + 887 CD1 55.7480 -55.1500 85.4160 C.3 128 LEU128 0.0001 + 888 CD2 53.6500 -53.8530 85.9270 C.3 128 LEU128 0.0001 + 889 N 55.1830 -50.2680 82.8260 N.am 129 ILE129 -0.1963 + 890 CA 55.8920 -49.2570 82.0270 C.3 129 ILE129 0.1727 + 891 C 57.3500 -49.1800 82.4620 C.2 129 ILE129 0.2616 + 892 O 57.6430 -49.1840 83.6620 O.2 129 ILE129 -0.2715 + 893 CB 55.2580 -47.8530 82.2010 C.3 129 ILE129 0.0290 + 894 CG1 53.7600 -47.8650 81.8080 C.3 129 ILE129 0.0022 + 895 CG2 56.0070 -46.8020 81.4010 C.3 129 ILE129 0.0023 + 896 CD1 53.4480 -48.5340 80.4780 C.3 129 ILE129 0.0001 + 897 N 58.2400 -49.0970 81.4670 N.am 130 ASP130 -0.1957 + 898 CA 59.6770 -48.8950 81.6610 C.3 130 ASP130 0.1840 + 899 C 59.9590 -47.6820 82.5240 C.2 130 ASP130 0.2622 + 900 O 59.3520 -46.6240 82.3500 O.2 130 ASP130 -0.2715 + 901 CB 60.3970 -48.7500 80.3100 C.3 130 ASP130 0.1450 + 902 CG 61.9190 -48.7450 80.4520 C.2 130 ASP130 0.3671 + 903 OD1 62.5270 -49.8150 80.7360 O.co2 130 ASP130 -0.2456 + 904 OD2 62.5020 -47.6500 80.2890 O.co2 130 ASP130 -0.2456 + 905 N 60.8930 -47.8410 83.4590 N.am 131 HIS131 -0.1959 + 906 CA 61.2900 -46.7330 84.3590 C.3 131 HIS131 0.1787 + 907 C 61.8730 -45.5010 83.6380 C.2 131 HIS131 0.2620 + 908 O 61.8080 -44.4220 84.1880 O.2 131 HIS131 -0.2715 + 909 CB 62.2220 -47.2110 85.5110 C.3 131 HIS131 0.0785 + 910 CG 63.6620 -47.3810 85.1230 C.ar 131 HIS131 0.0821 + 911 ND1 64.1230 -48.4480 84.3740 N.ar 131 HIS131 -0.2267 + 912 CD2 64.7490 -46.6240 85.4030 C.ar 131 HIS131 0.1154 + 913 CE1 65.4270 -48.3350 84.2030 C.ar 131 HIS131 0.1986 + 914 NE2 65.8320 -47.2340 84.8100 N.ar 131 HIS131 -0.2212 + 915 N 62.4190 -45.6590 82.4300 N.am 132 ASN132 -0.1958 + 916 CA 62.9640 -44.5310 81.6190 C.3 132 ASN132 0.1819 + 917 C 61.9800 -43.8690 80.6250 C.2 132 ASN132 0.2621 + 918 O 62.3960 -43.0300 79.8420 O.2 132 ASN132 -0.2715 + 919 CB 64.2470 -44.9870 80.8440 C.3 132 ASN132 0.1195 + 920 CG 65.4260 -45.3390 81.7790 C.2 132 ASN132 0.2630 + 921 OD1 66.2860 -46.1690 81.4340 O.2 132 ASN132 -0.2716 + 922 ND2 65.4620 -44.7150 82.9710 N.am 132 ASN132 -0.0877 + 923 N 60.6990 -44.2470 80.6370 N.am 133 PHE133 -0.1960 + 924 CA 59.7040 -43.6500 79.7340 C.3 133 PHE133 0.1771 + 925 C 59.4110 -42.2020 80.0990 C.2 133 PHE133 0.2619 + 926 O 59.2250 -41.8900 81.2590 O.2 133 PHE133 -0.2715 + 927 CB 58.3650 -44.4530 79.7480 C.3 133 PHE133 0.0574 + 928 CG 57.2210 -43.7250 79.0960 C.ar 133 PHE133 -0.0200 + 929 CD1 57.1800 -43.5620 77.7100 C.ar 133 PHE133 -0.0042 + 930 CD2 56.2080 -43.1640 79.8600 C.ar 133 PHE133 -0.0042 + 931 CE1 56.1430 -42.8770 77.1160 C.ar 133 PHE133 -0.0003 + 932 CE2 55.1560 -42.4810 79.2560 C.ar 133 PHE133 -0.0003 + 933 CZ 55.1220 -42.3460 77.8880 C.ar 133 PHE133 -0.0000 + 934 N 59.3260 -41.3340 79.0950 N.am 134 GLN134 -0.1963 + 935 CA 58.9120 -39.9530 79.3070 C.3 134 GLN134 0.1733 + 936 C 57.7970 -39.5760 78.3330 C.2 134 GLN134 0.2616 + 937 O 57.9760 -39.6300 77.1240 O.2 134 GLN134 -0.2715 + 938 CB 60.1040 -39.0110 79.1220 C.3 134 GLN134 0.0408 + 939 CG 60.1230 -37.8790 80.1360 C.3 134 GLN134 0.0908 + 940 CD 60.9620 -38.2210 81.3510 C.2 134 GLN134 0.2608 + 941 OE1 60.4320 -38.4990 82.4270 O.2 134 GLN134 -0.2717 + 942 NE2 62.2910 -38.2270 81.1740 N.am 134 GLN134 -0.0878 + 943 N 56.6480 -39.1950 78.8780 N.am 135 ALA135 -0.1963 + 944 CA 55.4590 -38.9180 78.0770 C.3 135 ALA135 0.1728 + 945 C 55.6690 -37.7410 77.1370 C.2 135 ALA135 0.2616 + 946 O 56.0710 -36.6540 77.5840 O.2 135 ALA135 -0.2715 + 947 CB 54.2910 -38.6140 79.0020 C.3 135 ALA135 0.0334 + 948 N 55.3720 -37.9580 75.8570 N.am 136 GLN136 -0.1964 + 949 CA 55.3860 -36.9060 74.8380 C.3 136 GLN136 0.1718 + 950 C 53.9400 -36.7380 74.3340 C.2 136 GLN136 0.2458 + 951 O 53.5520 -37.3170 73.3020 O.2 136 GLN136 -0.2730 + 952 CB 56.3510 -37.2720 73.6820 C.3 136 GLN136 0.0407 + 953 CG 57.4730 -38.2190 74.0650 C.3 136 GLN136 0.0908 + 954 CD 58.5850 -38.2680 73.0320 C.2 136 GLN136 0.2608 + 955 OE1 58.8130 -39.2940 72.3680 O.2 136 GLN136 -0.2717 + 956 NE2 59.2880 -37.1530 72.8880 N.am 136 GLN136 -0.0878 + 957 N 53.1050 -35.9840 75.0730 N.am 137 PRO137 -0.2716 + 958 CA 51.6920 -35.8790 74.6380 C.3 137 PRO137 0.1536 + 959 C 51.4980 -35.4300 73.1620 C.2 137 PRO137 0.2599 + 960 O 52.2090 -34.5350 72.6930 O.2 137 PRO137 -0.2715 + 961 CB 51.0920 -34.8300 75.6020 C.3 137 PRO137 0.0310 + 962 CG 52.0640 -34.6320 76.7140 C.3 137 PRO137 0.0237 + 963 CD 53.3340 -35.3700 76.3940 C.3 137 PRO137 0.0939 + 964 N 50.5730 -36.0590 72.4400 N.am 138 ASN138 -0.1959 + 965 CA 50.1010 -35.5260 71.1480 C.3 138 ASN138 0.1804 + 966 C 49.0740 -34.4300 71.4740 C.2 138 ASN138 0.2463 + 967 O 48.0300 -34.7400 71.9980 O.2 138 ASN138 -0.2730 + 968 CB 49.5110 -36.6470 70.2950 C.3 138 ASN138 0.1195 + 969 CG 48.8700 -36.1610 69.0140 C.2 138 ASN138 0.2630 + 970 OD1 48.6610 -34.9560 68.7950 O.2 138 ASN138 -0.2716 + 971 ND2 48.5160 -37.1210 68.1570 N.am 138 ASN138 -0.0877 + 972 N 49.3810 -33.1420 71.1830 N.am 139 PRO139 -0.2716 + 973 CA 48.4930 -32.0370 71.5850 C.3 139 PRO139 0.1536 + 974 C 47.1230 -31.9520 70.8860 C.2 139 PRO139 0.2598 + 975 O 46.2070 -31.2850 71.3970 O.2 139 PRO139 -0.2715 + 976 CB 49.3370 -30.7890 71.2970 C.3 139 PRO139 0.0310 + 977 CG 50.2430 -31.2080 70.2050 C.3 139 PRO139 0.0237 + 978 CD 50.5970 -32.6230 70.5240 C.3 139 PRO139 0.0939 + 979 N 46.9630 -32.6390 69.7650 N.am 140 ALA140 -0.1964 + 980 CA 45.6380 -32.7510 69.1430 C.3 140 ALA140 0.1728 + 981 C 44.6660 -33.6060 69.9780 C.2 140 ALA140 0.2616 + 982 O 43.4560 -33.4340 69.8770 O.2 140 ALA140 -0.2715 + 983 CB 45.7630 -33.3330 67.7420 C.3 140 ALA140 0.0334 + 984 N 45.1910 -34.5340 70.7760 N.am 141 GLU141 -0.1963 + 985 CA 44.3470 -35.5150 71.4880 C.3 141 GLU141 0.1733 + 986 C 44.4120 -35.4150 72.9710 C.2 141 GLU141 0.2616 + 987 O 43.3940 -35.5880 73.6380 O.2 141 GLU141 -0.2715 + 988 CB 44.7230 -36.9170 71.0700 C.3 141 GLU141 0.0429 + 989 CG 45.0350 -36.9560 69.6020 C.3 141 GLU141 0.1163 + 990 CD 45.2050 -38.3290 69.0960 C.2 141 GLU141 0.3649 + 991 OE1 44.5340 -38.6410 68.1170 O.co2 141 GLU141 -0.2457 + 992 OE2 46.0430 -39.0670 69.6350 O.co2 141 GLU141 -0.2457 + 993 N 45.5970 -35.0880 73.4810 N.am 142 VAL142 -0.1963 + 994 CA 45.8940 -35.1180 74.8970 C.3 142 VAL142 0.1727 + 995 C 46.4080 -33.7400 75.3240 C.2 142 VAL142 0.2616 + 996 O 47.4020 -33.2240 74.8150 O.2 142 VAL142 -0.2715 + 997 CB 46.9230 -36.2410 75.1680 C.3 142 VAL142 0.0290 + 998 CG1 47.5790 -36.1130 76.5260 C.3 142 VAL142 0.0023 + 999 CG2 46.2400 -37.5810 75.0600 C.3 142 VAL142 0.0023 + 1000 N 45.7200 -33.1690 76.2860 N.am 143 LYS143 -0.1963 + 1001 CA 46.0640 -31.8490 76.8220 C.3 143 LYS143 0.1728 + 1002 C 47.0810 -31.9420 77.9670 C.2 143 LYS143 0.2616 + 1003 O 47.7490 -30.9750 78.2540 O.2 143 LYS143 -0.2715 + 1004 CB 44.7600 -31.1480 77.2440 C.3 143 LYS143 0.0311 + 1005 CG 44.8670 -30.0860 78.2930 C.3 143 LYS143 0.0038 + 1006 CD 43.5170 -29.4210 78.4760 C.3 143 LYS143 0.0206 + 1007 CE 43.5640 -28.4450 79.6360 C.3 143 LYS143 0.1093 + 1008 NZ 42.2550 -27.7500 79.7400 N.3 143 LYS143 -0.1314 + 1009 N 47.1910 -33.1070 78.6130 N.am 144 ASP144 -0.1957 + 1010 CA 48.0010 -33.2780 79.8200 C.3 144 ASP144 0.1840 + 1011 C 48.1190 -34.7730 80.1960 C.2 144 ASP144 0.2622 + 1012 O 47.2660 -35.5830 79.8320 O.2 144 ASP144 -0.2715 + 1013 CB 47.3490 -32.5070 80.9810 C.3 144 ASP144 0.1450 + 1014 CG 48.2810 -32.2990 82.1610 C.2 144 ASP144 0.3671 + 1015 OD1 49.4950 -32.6070 82.0230 O.co2 144 ASP144 -0.2456 + 1016 OD2 47.7790 -31.8080 83.2180 O.co2 144 ASP144 -0.2456 + 1017 N 49.1810 -35.1090 80.9230 N.am 145 VAL145 -0.1963 + 1018 CA 49.4610 -36.4570 81.4290 C.3 145 VAL145 0.1727 + 1019 C 49.9170 -36.3300 82.8870 C.2 145 VAL145 0.2616 + 1020 O 50.7640 -35.5070 83.1780 O.2 145 VAL145 -0.2715 + 1021 CB 50.5560 -37.1170 80.5800 C.3 145 VAL145 0.0290 + 1022 CG1 51.0280 -38.4160 81.1810 C.3 145 VAL145 0.0023 + 1023 CG2 50.0530 -37.3670 79.1600 C.3 145 VAL145 0.0023 + 1024 N 49.3440 -37.1180 83.7980 N.am 146 PHE146 -0.1960 + 1025 CA 49.7530 -37.1290 85.2110 C.3 146 PHE146 0.1771 + 1026 C 49.7590 -38.5330 85.8620 C.2 146 PHE146 0.2619 + 1027 O 49.1280 -39.4710 85.3620 O.2 146 PHE146 -0.2715 + 1028 CB 48.8890 -36.1430 86.0180 C.3 146 PHE146 0.0574 + 1029 CG 47.4180 -36.5190 86.1220 C.ar 146 PHE146 -0.0200 + 1030 CD1 46.5660 -36.3980 85.0320 C.ar 146 PHE146 -0.0042 + 1031 CD2 46.8860 -36.9610 87.3180 C.ar 146 PHE146 -0.0042 + 1032 CE1 45.2220 -36.7300 85.1320 C.ar 146 PHE146 -0.0003 + 1033 CE2 45.5430 -37.2810 87.4260 C.ar 146 PHE146 -0.0003 + 1034 CZ 44.7130 -37.1790 86.3260 C.ar 146 PHE146 -0.0000 + 1035 N 50.4630 -38.6540 86.9920 N.am 147 LEU147 -0.1963 + 1036 CA 50.5050 -39.8900 87.7830 C.3 147 LEU147 0.1728 + 1037 C 49.7100 -39.7280 89.0730 C.2 147 LEU147 0.2616 + 1038 O 49.6350 -38.6420 89.6140 O.2 147 LEU147 -0.2715 + 1039 CB 51.9410 -40.2840 88.1370 C.3 147 LEU147 0.0311 + 1040 CG 52.9310 -40.4860 86.9860 C.3 147 LEU147 0.0022 + 1041 CD1 54.3010 -40.9030 87.4970 C.3 147 LEU147 0.0001 + 1042 CD2 52.4260 -41.5270 86.0130 C.3 147 LEU147 0.0001 + 1043 N 49.1060 -40.8210 89.5490 N.am 148 VAL148 -0.1964 + 1044 CA 48.4910 -40.8590 90.8590 C.3 148 VAL148 0.1712 + 1045 C 49.0210 -42.0960 91.5540 C.2 148 VAL148 0.2458 + 1046 O 49.0040 -43.1820 90.9670 O.2 148 VAL148 -0.2730 + 1047 CB 46.9560 -40.9790 90.7720 C.3 148 VAL148 0.0289 + 1048 CG1 46.3510 -40.9680 92.1670 C.3 148 VAL148 0.0023 + 1049 CG2 46.3710 -39.8650 89.9060 C.3 148 VAL148 0.0023 + 1050 N 49.4910 -41.9630 92.7950 N.am 149 PRO149 -0.2716 + 1051 CA 49.8320 -43.1970 93.5050 C.3 149 PRO149 0.1536 + 1052 C 48.6230 -44.1620 93.6470 C.2 149 PRO149 0.2598 + 1053 O 47.4970 -43.7310 93.9430 O.2 149 PRO149 -0.2715 + 1054 CB 50.2680 -42.7070 94.8930 C.3 149 PRO149 0.0310 + 1055 CG 50.5060 -41.2470 94.7330 C.3 149 PRO149 0.0237 + 1056 CD 49.5490 -40.7950 93.6830 C.3 149 PRO149 0.0939 + 1057 N 48.8990 -45.4480 93.4770 N.am 150 LEU150 -0.1964 + 1058 CA 47.8780 -46.4760 93.4430 C.3 150 LEU150 0.1728 + 1059 C 47.1160 -46.5400 94.7670 C.2 150 LEU150 0.2616 + 1060 O 45.8810 -46.6870 94.7810 O.2 150 LEU150 -0.2715 + 1061 CB 48.5290 -47.8190 93.0820 C.3 150 LEU150 0.0311 + 1062 CG 47.6280 -48.9670 92.6970 C.3 150 LEU150 0.0022 + 1063 CD1 46.8080 -48.6830 91.4390 C.3 150 LEU150 0.0001 + 1064 CD2 48.5030 -50.1830 92.4910 C.3 150 LEU150 0.0001 + 1065 N 47.8480 -46.3420 95.8550 N.am 151 ALA151 -0.1963 + 1066 CA 47.2860 -46.3040 97.2030 C.3 151 ALA151 0.1728 + 1067 C 46.2480 -45.2060 97.4460 C.2 151 ALA151 0.2616 + 1068 O 45.4220 -45.3320 98.3380 O.2 151 ALA151 -0.2715 + 1069 CB 48.4070 -46.1770 98.2300 C.3 151 ALA151 0.0334 + 1070 N 46.2830 -44.1210 96.6880 N.am 152 TYR152 -0.1960 + 1071 CA 45.2510 -43.0830 96.8060 C.3 152 TYR152 0.1771 + 1072 C 43.8030 -43.6500 96.6330 C.2 152 TYR152 0.2620 + 1073 O 42.8300 -43.1850 97.2720 O.2 152 TYR152 -0.2715 + 1074 CB 45.5190 -41.9740 95.7790 C.3 152 TYR152 0.0574 + 1075 CG 44.3780 -41.0150 95.6590 C.ar 152 TYR152 -0.0198 + 1076 CD1 44.2980 -39.8750 96.4650 C.ar 152 TYR152 -0.0009 + 1077 CD2 43.3470 -41.2640 94.7440 C.ar 152 TYR152 -0.0009 + 1078 CE1 43.2280 -38.9970 96.3380 C.ar 152 TYR152 0.0417 + 1079 CE2 42.2690 -40.4170 94.6230 C.ar 152 TYR152 0.0417 + 1080 CZ 42.1960 -39.2860 95.4220 C.ar 152 TYR152 0.1957 + 1081 OH 41.0810 -38.4680 95.2900 O.3 152 TYR152 -0.2866 + 1082 N 43.6660 -44.6550 95.7740 N.am 153 PHE153 -0.1960 + 1083 CA 42.3450 -45.1540 95.4350 C.3 153 PHE153 0.1771 + 1084 C 41.7340 -46.0060 96.5470 C.2 153 PHE153 0.2619 + 1085 O 40.5300 -46.2590 96.5190 O.2 153 PHE153 -0.2715 + 1086 CB 42.3480 -45.8440 94.0660 C.3 153 PHE153 0.0574 + 1087 CG 42.7160 -44.9170 92.9760 C.ar 153 PHE153 -0.0200 + 1088 CD1 41.7800 -43.9920 92.4980 C.ar 153 PHE153 -0.0042 + 1089 CD2 44.0160 -44.8660 92.4890 C.ar 153 PHE153 -0.0042 + 1090 CE1 42.1190 -43.0890 91.4920 C.ar 153 PHE153 -0.0003 + 1091 CE2 44.3650 -43.9540 91.5040 C.ar 153 PHE153 -0.0003 + 1092 CZ 43.4130 -43.0670 91.0060 C.ar 153 PHE153 -0.0000 + 1093 N 42.5450 -46.3800 97.5330 N.am 154 LEU154 -0.1963 + 1094 CA 42.0360 -46.9530 98.7770 C.3 154 LEU154 0.1728 + 1095 C 41.5110 -45.9400 99.7670 C.2 154 LEU154 0.2616 + 1096 O 40.7170 -46.3220 100.5820 O.2 154 LEU154 -0.2715 + 1097 CB 43.1050 -47.7990 99.4770 C.3 154 LEU154 0.0311 + 1098 CG 43.7590 -48.8860 98.6300 C.3 154 LEU154 0.0022 + 1099 CD1 44.8180 -49.6010 99.4340 C.3 154 LEU154 0.0001 + 1100 CD2 42.6890 -49.8370 98.1360 C.3 154 LEU154 0.0001 + 1101 N 41.9560 -44.6790 99.7240 N.am 155 HIS155 -0.1960 + 1102 CA 41.4500 -43.5960 100.6080 C.3 155 HIS155 0.1772 + 1103 C 41.3300 -42.2870 99.8450 C.2 155 HIS155 0.2462 + 1104 O 42.0410 -41.3220 100.1470 O.2 155 HIS155 -0.2730 + 1105 CB 42.3970 -43.3960 101.7950 C.3 155 HIS155 0.0785 + 1106 CG 42.4610 -44.5790 102.6910 C.ar 155 HIS155 0.0821 + 1107 ND1 41.4110 -44.9380 103.5160 N.ar 155 HIS155 -0.2267 + 1108 CD2 43.4220 -45.5180 102.8660 C.ar 155 HIS155 0.1154 + 1109 CE1 41.7310 -46.0470 104.1630 C.ar 155 HIS155 0.1986 + 1110 NE2 42.9510 -46.4140 103.7980 N.ar 155 HIS155 -0.2212 + 1111 N 40.4460 -42.2540 98.8360 N.am 156 PRO156 -0.2716 + 1112 CA 40.3170 -41.0750 97.9910 C.3 156 PRO156 0.1536 + 1113 C 39.5440 -39.9600 98.6720 C.2 156 PRO156 0.2598 + 1114 O 38.7790 -40.2160 99.6050 O.2 156 PRO156 -0.2715 + 1115 CB 39.5070 -41.6070 96.7990 C.3 156 PRO156 0.0310 + 1116 CG 38.6260 -42.6460 97.4080 C.3 156 PRO156 0.0237 + 1117 CD 39.4940 -43.3120 98.4410 C.3 156 PRO156 0.0939 + 1118 N 39.7420 -38.7390 98.1980 N.am 157 GLN157 -0.1964 + 1119 CA 38.9260 -37.5970 98.5880 C.3 157 GLN157 0.1733 + 1120 C 37.6960 -37.5290 97.6580 C.2 157 GLN157 0.2616 + 1121 O 37.8210 -37.2630 96.4580 O.2 157 GLN157 -0.2715 + 1122 CB 39.7580 -36.3100 98.5180 C.3 157 GLN157 0.0408 + 1123 CG 39.0140 -35.0700 98.9820 C.3 157 GLN157 0.0908 + 1124 CD 39.8660 -33.8210 98.8980 C.2 157 GLN157 0.2608 + 1125 OE1 40.8840 -33.7090 99.5900 O.2 157 GLN157 -0.2717 + 1126 NE2 39.4580 -32.8680 98.0450 N.am 157 GLN157 -0.0878 + 1127 N 36.5130 -37.7540 98.2210 N.am 158 VAL158 -0.1963 + 1128 CA 35.2770 -37.9190 97.4440 C.3 158 VAL158 0.1727 + 1129 C 34.4400 -36.6430 97.4570 C.2 158 VAL158 0.2616 + 1130 O 34.4130 -35.9290 98.4360 O.2 158 VAL158 -0.2715 + 1131 CB 34.4220 -39.0890 98.0020 C.3 158 VAL158 0.0290 + 1132 CG1 33.2940 -39.4670 97.0250 C.3 158 VAL158 0.0023 + 1133 CG2 35.3080 -40.2900 98.3150 C.3 158 VAL158 0.0023 + 1134 N 33.7730 -36.3690 96.3510 N.am 159 HIS159 -0.1959 + 1135 CA 32.8380 -35.2590 96.2260 C.3 159 HIS159 0.1787 + 1136 C 31.5900 -35.8100 95.5050 C.2 159 HIS159 0.2620 + 1137 O 31.7230 -36.6360 94.6090 O.2 159 HIS159 -0.2715 + 1138 CB 33.5070 -34.0970 95.4690 C.3 159 HIS159 0.0785 + 1139 CG 32.5970 -32.9290 95.2340 C.ar 159 HIS159 0.0821 + 1140 ND1 32.2840 -32.0170 96.2220 N.ar 159 HIS159 -0.2267 + 1141 CD2 31.9100 -32.5410 94.1320 C.ar 159 HIS159 0.1154 + 1142 CE1 31.4550 -31.1110 95.7350 C.ar 159 HIS159 0.1986 + 1143 NE2 31.2100 -31.4060 94.4700 N.ar 159 HIS159 -0.2212 + 1144 N 30.3850 -35.3850 95.8990 N.am 160 ASP160 -0.1957 + 1145 CA 29.1360 -35.9440 95.3250 C.3 160 ASP160 0.1840 + 1146 C 28.3890 -34.9430 94.4200 C.2 160 ASP160 0.2621 + 1147 O 28.1560 -33.8090 94.8260 O.2 160 ASP160 -0.2715 + 1148 CB 28.2520 -36.4800 96.4560 C.3 160 ASP160 0.1450 + 1149 CG 28.9270 -37.6190 97.2510 C.2 160 ASP160 0.3671 + 1150 OD1 29.8610 -38.2720 96.7320 O.co2 160 ASP160 -0.2456 + 1151 OD2 28.5260 -37.8700 98.4060 O.co2 160 ASP160 -0.2456 + 1152 N 28.0640 -35.3620 93.1900 N.am 161 GLN161 -0.1977 + 1153 CA 27.3930 -34.5160 92.1810 C.3 161 GLN161 0.1597 + 1154 C 26.0610 -35.1580 91.7800 C.2 161 GLN161 0.2287 + 1155 O 25.3490 -35.7240 92.6210 O.2 161 GLN161 -0.2864 + 1156 CB 28.2820 -34.3280 90.9390 C.3 161 GLN161 0.0319 + 1157 N 23.1520 -39.6270 93.0850 N.3 172 ILE172 -0.1231 + 1158 CA 24.3600 -39.1030 93.7180 C.3 172 ILE172 0.1692 + 1159 C 25.5880 -39.8750 93.1870 C.2 172 ILE172 0.2592 + 1160 O 25.7880 -41.0430 93.5110 O.2 172 ILE172 -0.2718 + 1161 CB 24.2280 -39.1070 95.2810 C.3 172 ILE172 0.0266 + 1162 CG1 23.3750 -37.8970 95.7720 C.3 172 ILE172 0.0019 + 1163 CG2 25.5850 -39.1640 95.9940 C.3 172 ILE172 0.0020 + 1164 CD1 23.9030 -36.4950 95.4640 C.3 172 ILE172 0.0001 + 1165 N 26.3930 -39.1830 92.3730 N.am 173 ASN173 -0.1960 + 1166 CA 27.5760 -39.7300 91.6820 C.3 173 ASN173 0.1819 + 1167 C 28.8720 -39.4550 92.4780 C.2 173 ASN173 0.2621 + 1168 O 29.1850 -38.2920 92.7240 O.2 173 ASN173 -0.2715 + 1169 CB 27.6780 -39.0610 90.2900 C.3 173 ASN173 0.1195 + 1170 CG 28.6950 -39.7280 89.3740 C.2 173 ASN173 0.2630 + 1171 OD1 28.9370 -40.9300 89.4640 O.2 173 ASN173 -0.2716 + 1172 ND2 29.2880 -38.9470 88.4750 N.am 173 ASN173 -0.0877 + 1173 N 29.6130 -40.5050 92.8650 N.am 174 HIS174 -0.1959 + 1174 CA 30.9310 -40.3570 93.5410 C.3 174 HIS174 0.1787 + 1175 C 32.0690 -39.9230 92.5560 C.2 174 HIS174 0.2620 + 1176 O 32.4080 -40.6650 91.6370 O.2 174 HIS174 -0.2715 + 1177 CB 31.3620 -41.6520 94.2520 C.3 174 HIS174 0.0785 + 1178 CG 30.4130 -42.1330 95.3090 C.ar 174 HIS174 0.0821 + 1179 ND1 29.9150 -41.3160 96.3010 N.ar 174 HIS174 -0.2267 + 1180 CD2 29.9040 -43.3670 95.5480 C.ar 174 HIS174 0.1154 + 1181 CE1 29.1270 -42.0230 97.0950 C.ar 174 HIS174 0.1986 + 1182 NE2 29.1000 -43.2700 96.6560 N.ar 174 HIS174 -0.2212 + 1183 N 32.6280 -38.7240 92.7660 N.am 175 ILE175 -0.1963 + 1184 CA 33.7730 -38.1810 92.0180 C.3 175 ILE175 0.1727 + 1185 C 35.0090 -38.1100 92.9450 C.2 175 ILE175 0.2616 + 1186 O 34.8870 -37.6590 94.0770 O.2 175 ILE175 -0.2715 + 1187 CB 33.4440 -36.7610 91.4860 C.3 175 ILE175 0.0290 + 1188 CG1 32.2640 -36.8200 90.5040 C.3 175 ILE175 0.0022 + 1189 CG2 34.6530 -36.1010 90.8200 C.3 175 ILE175 0.0023 + 1190 CD1 31.6430 -35.4670 90.1680 C.3 175 ILE175 0.0001 + 1191 N 36.1800 -38.5590 92.4660 N.am 176 PHE176 -0.1960 + 1192 CA 37.4520 -38.4140 93.1960 C.3 176 PHE176 0.1771 + 1193 C 38.1540 -37.0960 92.8020 C.2 176 PHE176 0.2619 + 1194 O 38.1850 -36.7450 91.6220 O.2 176 PHE176 -0.2715 + 1195 CB 38.4080 -39.5870 92.9030 C.3 176 PHE176 0.0574 + 1196 CG 37.8780 -40.9750 93.2510 C.ar 176 PHE176 -0.0200 + 1197 CD1 36.8060 -41.1840 94.1330 C.ar 176 PHE176 -0.0042 + 1198 CD2 38.4900 -42.0890 92.7080 C.ar 176 PHE176 -0.0042 + 1199 CE1 36.3600 -42.4780 94.4270 C.ar 176 PHE176 -0.0003 + 1200 CE2 38.0650 -43.3750 93.0070 C.ar 176 PHE176 -0.0003 + 1201 CZ 36.9990 -43.5730 93.8700 C.ar 176 PHE176 -0.0000 + 1202 N 38.7110 -36.3850 93.7920 N.am 177 GLU177 -0.1963 + 1203 CA 39.5560 -35.1810 93.5890 C.3 177 GLU177 0.1733 + 1204 C 40.9910 -35.5100 94.0070 C.2 177 GLU177 0.2616 + 1205 O 41.2270 -35.8420 95.1680 O.2 177 GLU177 -0.2715 + 1206 CB 39.0880 -33.9980 94.4570 C.3 177 GLU177 0.0429 + 1207 CG 37.5900 -33.7100 94.4960 C.3 177 GLU177 0.1163 + 1208 CD 37.0810 -32.7160 93.4540 C.2 177 GLU177 0.3649 + 1209 OE1 35.9200 -32.2690 93.6240 O.co2 177 GLU177 -0.2457 + 1210 OE2 37.7970 -32.3820 92.4780 O.co2 177 GLU177 -0.2457 + 1211 N 41.9430 -35.4180 93.0820 N.am 178 TYR178 -0.1960 + 1212 CA 43.3490 -35.6670 93.4000 C.3 178 TYR178 0.1771 + 1213 C 44.1280 -34.3700 93.1780 C.2 178 TYR178 0.2620 + 1214 O 44.0850 -33.8210 92.0900 O.2 178 TYR178 -0.2715 + 1215 CB 43.9610 -36.7820 92.5170 C.3 178 TYR178 0.0574 + 1216 CG 45.4640 -36.9340 92.7370 C.ar 178 TYR178 -0.0198 + 1217 CD1 45.9340 -37.5110 93.8990 C.ar 178 TYR178 -0.0009 + 1218 CD2 46.4110 -36.4330 91.8210 C.ar 178 TYR178 -0.0009 + 1219 CE1 47.2860 -37.6410 94.1470 C.ar 178 TYR178 0.0417 + 1220 CE2 47.7830 -36.5540 92.0630 C.ar 178 TYR178 0.0417 + 1221 CZ 48.2040 -37.1500 93.2440 C.ar 178 TYR178 0.1957 + 1222 OH 49.5280 -37.2950 93.5780 O.3 178 TYR178 -0.2866 + 1223 N 44.8610 -33.9190 94.1960 N.am 179 THR179 -0.1937 + 1224 CA 45.7340 -32.7550 94.0840 C.3 179 THR179 0.2028 + 1225 C 47.1900 -33.2300 94.0240 C.2 179 THR179 0.2642 + 1226 O 47.6610 -33.8970 94.9250 O.2 179 THR179 -0.2714 + 1227 CB 45.5210 -31.7780 95.2570 C.3 179 THR179 0.1808 + 1228 OG1 44.1220 -31.4420 95.3640 O.3 179 THR179 -0.2208 + 1229 CG2 46.3460 -30.5020 95.0440 C.3 179 THR179 0.0379 + 1230 N 47.8870 -32.9060 92.9420 N.am 180 ASN180 -0.1958 + 1231 CA 49.2730 -33.3410 92.7470 C.3 180 ASN180 0.1804 + 1232 C 50.1690 -32.4470 93.6440 C.2 180 ASN180 0.2463 + 1233 O 50.2110 -31.2400 93.4400 O.2 180 ASN180 -0.2730 + 1234 CB 49.5850 -33.2080 91.2590 C.3 180 ASN180 0.1195 + 1235 CG 51.0390 -33.4430 90.9100 C.2 180 ASN180 0.2630 + 1236 OD1 51.8720 -33.8440 91.7260 O.2 180 ASN180 -0.2716 + 1237 ND2 51.3520 -33.1650 89.6600 N.am 180 ASN180 -0.0877 + 1238 N 50.8300 -33.0230 94.6700 N.am 181 PRO181 -0.2716 + 1239 CA 51.6300 -32.1410 95.5590 C.3 181 PRO181 0.1536 + 1240 C 52.8470 -31.4690 94.8640 C.2 181 PRO181 0.2598 + 1241 O 53.3790 -30.5170 95.3930 O.2 181 PRO181 -0.2715 + 1242 CB 52.0890 -33.0960 96.6870 C.3 181 PRO181 0.0310 + 1243 CG 52.1030 -34.4460 96.0460 C.3 181 PRO181 0.0237 + 1244 CD 50.9160 -34.4350 95.1020 C.3 181 PRO181 0.0939 + 1245 N 53.2700 -31.9570 93.7010 N.am 182 GLU182 -0.1964 + 1246 CA 54.3120 -31.2760 92.8880 C.3 182 GLU182 0.1733 + 1247 C 53.9810 -29.8330 92.4510 C.2 182 GLU182 0.2616 + 1248 O 54.8330 -28.9440 92.5850 O.2 182 GLU182 -0.2715 + 1249 CB 54.5840 -32.0700 91.6220 C.3 182 GLU182 0.0429 + 1250 CG 55.2490 -33.4180 91.8440 C.3 182 GLU182 0.1163 + 1251 CD 56.6910 -33.3010 92.2910 C.2 182 GLU182 0.3649 + 1252 OE1 57.4900 -32.5390 91.6560 O.co2 182 GLU182 -0.2457 + 1253 OE2 57.0110 -33.9970 93.2790 O.co2 182 GLU182 -0.2457 + 1254 N 52.7620 -29.6230 91.9340 N.am 183 ASP183 -0.1957 + 1255 CA 52.2900 -28.3220 91.4130 C.3 183 ASP183 0.1840 + 1256 C 50.9570 -27.7630 91.9650 C.2 183 ASP183 0.2623 + 1257 O 50.5120 -26.6870 91.5400 O.2 183 ASP183 -0.2715 + 1258 CB 52.1920 -28.3870 89.8840 C.3 183 ASP183 0.1450 + 1259 CG 51.1750 -29.4540 89.3740 C.2 183 ASP183 0.3671 + 1260 OD1 50.1740 -29.7400 90.0790 O.co2 183 ASP183 -0.2456 + 1261 OD2 51.3840 -29.9970 88.2530 O.co2 183 ASP183 -0.2456 + 1262 N 50.2900 -28.4710 92.8730 N.am 184 GLY184 -0.1940 + 1263 CA 48.9800 -28.0100 93.4230 C.3 184 GLY184 0.2014 + 1264 C 47.7360 -28.0980 92.5350 C.2 184 GLY184 0.2639 + 1265 O 46.6150 -27.7010 92.9630 O.2 184 GLY184 -0.2714 + 1266 N 47.9070 -28.6300 91.3150 N.am 185 VAL185 -0.1963 + 1267 CA 46.7840 -28.8170 90.3880 C.3 185 VAL185 0.1727 + 1268 C 45.8610 -29.9630 90.8240 C.2 185 VAL185 0.2617 + 1269 O 46.3370 -31.0690 91.1400 O.2 185 VAL185 -0.2715 + 1270 CB 47.2650 -29.0770 88.9510 C.3 185 VAL185 0.0290 + 1271 CG1 46.0770 -29.2810 88.0120 C.3 185 VAL185 0.0023 + 1272 CG2 48.1170 -27.9080 88.4670 C.3 185 VAL185 0.0023 + 1273 N 44.5570 -29.6780 90.8410 N.am 186 THR186 -0.1937 + 1274 CA 43.5400 -30.6490 91.2170 C.3 186 THR186 0.2028 + 1275 C 42.8060 -31.2400 90.0040 C.2 186 THR186 0.2642 + 1276 O 42.2660 -30.5180 89.1830 O.2 186 THR186 -0.2714 + 1277 CB 42.5760 -30.0440 92.2340 C.3 186 THR186 0.1808 + 1278 OG1 43.3070 -29.8010 93.4430 O.3 186 THR186 -0.2208 + 1279 CG2 41.4050 -30.9920 92.5610 C.3 186 THR186 0.0379 + 1280 N 42.8200 -32.5660 89.8990 N.am 187 TYR187 -0.1959 + 1281 CA 42.1690 -33.2780 88.8110 C.3 187 TYR187 0.1771 + 1282 C 40.9440 -34.0120 89.3540 C.2 187 TYR187 0.2619 + 1283 O 40.9360 -34.4800 90.4990 O.2 187 TYR187 -0.2715 + 1284 CB 43.1270 -34.2890 88.1810 C.3 187 TYR187 0.0574 + 1285 CG 44.4060 -33.7390 87.5880 C.ar 187 TYR187 -0.0198 + 1286 CD1 44.4770 -33.3570 86.2370 C.ar 187 TYR187 -0.0009 + 1287 CD2 45.5680 -33.6200 88.3630 C.ar 187 TYR187 -0.0009 + 1288 CE1 45.6660 -32.8660 85.6880 C.ar 187 TYR187 0.0417 + 1289 CE2 46.7610 -33.1450 87.8210 C.ar 187 TYR187 0.0417 + 1290 CZ 46.8160 -32.7630 86.4910 C.ar 187 TYR187 0.1957 + 1291 OH 48.0110 -32.2850 85.9610 O.3 187 TYR187 -0.2866 + 1292 N 39.9210 -34.1140 88.5130 N.am 188 GLN188 -0.1963 + 1293 CA 38.7120 -34.8980 88.7900 C.3 188 GLN188 0.1733 + 1294 C 38.7590 -36.2170 88.0380 C.2 188 GLN188 0.2616 + 1295 O 38.9420 -36.2140 86.8200 O.2 188 GLN188 -0.2715 + 1296 CB 37.4520 -34.1650 88.3390 C.3 188 GLN188 0.0408 + 1297 CG 37.1520 -32.8950 89.1220 C.3 188 GLN188 0.0908 + 1298 CD 35.6550 -32.6160 89.2240 C.2 188 GLN188 0.2608 + 1299 OE1 34.8800 -32.8100 88.2540 O.2 188 GLN188 -0.2717 + 1300 NE2 35.2310 -32.1740 90.4100 N.am 188 GLN188 -0.0878 + 1301 N 38.5370 -37.3110 88.7630 N.am 189 ILE189 -0.1963 + 1302 CA 38.5220 -38.6520 88.2050 C.3 189 ILE189 0.1727 + 1303 C 37.1380 -39.2910 88.4870 C.2 189 ILE189 0.2616 + 1304 O 36.7200 -39.3550 89.6390 O.2 189 ILE189 -0.2715 + 1305 CB 39.6740 -39.5220 88.8080 C.3 189 ILE189 0.0290 + 1306 CG1 41.0230 -38.7980 88.6800 C.3 189 ILE189 0.0022 + 1307 CG2 39.7590 -40.8760 88.1070 C.3 189 ILE189 0.0023 + 1308 CD1 42.2130 -39.4790 89.3390 C.3 189 ILE189 0.0001 + 1309 N 36.4680 -39.8050 87.4470 N.am 190 LYS190 -0.1963 + 1310 CA 35.1340 -40.3720 87.5950 C.3 190 LYS190 0.1728 + 1311 C 34.7650 -41.4340 86.5650 C.2 190 LYS190 0.2617 + 1312 O 35.5510 -41.7430 85.6480 O.2 190 LYS190 -0.2715 + 1313 CB 34.1200 -39.2410 87.5580 C.3 190 LYS190 0.0311 + 1314 CG 34.0530 -38.4670 86.2480 C.3 190 LYS190 0.0038 + 1315 CD 33.4350 -37.0900 86.4730 C.3 190 LYS190 0.0206 + 1316 CE 33.6150 -36.1450 85.2860 C.3 190 LYS190 0.1093 + 1317 NZ 34.1810 -34.8230 85.7360 N.3 190 LYS190 -0.1314 + 1318 N 33.5830 -42.0370 86.7390 N.am 191 GLY191 -0.1940 + 1319 CA 33.0750 -42.9780 85.7400 C.3 191 GLY191 0.2014 + 1320 C 33.8740 -44.2770 85.6610 C.2 191 GLY191 0.2639 + 1321 O 34.4140 -44.7280 86.6810 O.2 191 GLY191 -0.2714 + 1322 N 33.9570 -44.8550 84.4630 N.am 192 MET192 -0.1963 + 1323 CA 34.6750 -46.1030 84.2670 C.3 192 MET192 0.1736 + 1324 C 36.1670 -45.9700 84.6420 C.2 192 MET192 0.2617 + 1325 O 36.7580 -46.9100 85.1840 O.2 192 MET192 -0.2715 + 1326 CB 34.5020 -46.6350 82.8260 C.3 192 MET192 0.0427 + 1327 CG 35.2530 -45.8640 81.7330 C.3 192 MET192 0.0599 + 1328 SD 35.4300 -46.7630 80.1660 S.3 192 MET192 -0.1393 + 1329 CE 36.9580 -46.0320 79.5700 C.3 192 MET192 0.0692 + 1330 N 36.7480 -44.8020 84.3490 N.am 193 THR193 -0.1937 + 1331 CA 38.1600 -44.4990 84.6580 C.3 193 THR193 0.2028 + 1332 C 38.4350 -44.6640 86.1450 C.2 193 THR193 0.2642 + 1333 O 39.4180 -45.3320 86.5500 O.2 193 THR193 -0.2714 + 1334 CB 38.5470 -43.0640 84.2110 C.3 193 THR193 0.1808 + 1335 OG1 38.3810 -42.9250 82.7860 O.3 193 THR193 -0.2208 + 1336 CG2 40.0040 -42.7470 84.5710 C.3 193 THR193 0.0379 + 1337 N 37.5540 -44.0970 86.9520 N.am 194 ALA194 -0.1963 + 1338 CA 37.6260 -44.2800 88.4110 C.3 194 ALA194 0.1728 + 1339 C 37.3170 -45.7080 88.8720 C.2 194 ALA194 0.2616 + 1340 O 37.9750 -46.1830 89.7870 O.2 194 ALA194 -0.2715 + 1341 CB 36.7200 -43.2820 89.1340 C.3 194 ALA194 0.0334 + 1342 N 36.3370 -46.3900 88.2600 N.am 195 ASN195 -0.1958 + 1343 CA 36.0190 -47.7940 88.6450 C.3 195 ASN195 0.1819 + 1344 C 37.2180 -48.7240 88.4320 C.2 195 ASN195 0.2621 + 1345 O 37.5460 -49.5280 89.2980 O.2 195 ASN195 -0.2715 + 1346 CB 34.7990 -48.3750 87.8960 C.3 195 ASN195 0.1195 + 1347 CG 33.5150 -47.5700 88.1150 C.2 195 ASN195 0.2630 + 1348 OD1 33.3750 -46.8570 89.0910 O.2 195 ASN195 -0.2716 + 1349 ND2 32.5710 -47.6810 87.1720 N.am 195 ASN195 -0.0877 + 1350 N 37.8780 -48.5830 87.2920 N.am 196 LEU196 -0.1963 + 1351 CA 39.0420 -49.4160 86.9280 C.3 196 LEU196 0.1728 + 1352 C 40.2700 -49.1380 87.8140 C.2 196 LEU196 0.2616 + 1353 O 41.0330 -50.0530 88.1700 O.2 196 LEU196 -0.2715 + 1354 CB 39.3780 -49.2610 85.4370 C.3 196 LEU196 0.0311 + 1355 CG 38.3340 -49.8010 84.4410 C.3 196 LEU196 0.0022 + 1356 CD1 38.6670 -49.3870 83.0110 C.3 196 LEU196 0.0001 + 1357 CD2 38.1930 -51.3120 84.4780 C.3 196 LEU196 0.0001 + 1358 N 40.4470 -47.8890 88.2070 N.am 197 ALA197 -0.1963 + 1359 CA 41.5890 -47.5440 89.0590 C.3 197 ALA197 0.1728 + 1360 C 41.4750 -48.2050 90.4460 C.2 197 ALA197 0.2616 + 1361 O 42.4630 -48.7070 91.0000 O.2 197 ALA197 -0.2715 + 1362 CB 41.7100 -46.0290 89.1730 C.3 197 ALA197 0.0334 + 1363 N 40.2590 -48.1690 91.0020 N.am 198 VAL198 -0.1963 + 1364 CA 39.9530 -48.8260 92.2900 C.3 198 VAL198 0.1727 + 1365 C 40.1350 -50.3200 92.1490 C.2 198 VAL198 0.2616 + 1366 O 40.7970 -50.9170 92.9740 O.2 198 VAL198 -0.2715 + 1367 CB 38.5120 -48.4620 92.7860 C.3 198 VAL198 0.0290 + 1368 CG1 38.0340 -49.3420 93.9300 C.3 198 VAL198 0.0023 + 1369 CG2 38.4470 -47.0000 93.2170 C.3 198 VAL198 0.0023 + 1370 N 39.5910 -50.9190 91.0910 N.am 199 LEU199 -0.1963 + 1371 CA 39.8130 -52.3430 90.8410 C.3 199 LEU199 0.1728 + 1372 C 41.2960 -52.7630 90.9010 C.2 199 LEU199 0.2616 + 1373 O 41.6520 -53.6910 91.6200 O.2 199 LEU199 -0.2715 + 1374 CB 39.2140 -52.7590 89.4860 C.3 199 LEU199 0.0311 + 1375 CG 39.4480 -54.2240 89.0720 C.3 199 LEU199 0.0022 + 1376 CD1 38.8340 -55.2180 90.0430 C.3 199 LEU199 0.0001 + 1377 CD2 38.9400 -54.4820 87.6650 C.3 199 LEU199 0.0001 + 1378 N 42.1330 -52.0880 90.1190 N.am 200 VAL200 -0.1963 + 1379 CA 43.5950 -52.3500 90.0440 C.3 200 VAL200 0.1727 + 1380 C 44.2810 -52.1910 91.4180 C.2 200 VAL200 0.2616 + 1381 O 45.0650 -53.0720 91.8190 O.2 200 VAL200 -0.2715 + 1382 CB 44.2700 -51.4150 88.9970 C.3 200 VAL200 0.0290 + 1383 CG1 45.7790 -51.4070 89.1470 C.3 200 VAL200 0.0023 + 1384 CG2 43.9220 -51.8900 87.5970 C.3 200 VAL200 0.0023 + 1385 N 43.9730 -51.0900 92.1250 N.am 201 ALA201 -0.1963 + 1386 CA 44.4190 -50.8940 93.5220 C.3 201 ALA201 0.1728 + 1387 C 44.0350 -52.0180 94.4760 C.2 201 ALA201 0.2616 + 1388 O 44.8810 -52.4600 95.2600 O.2 201 ALA201 -0.2715 + 1389 CB 43.8950 -49.5890 94.0690 C.3 201 ALA201 0.0334 + 1390 N 42.7810 -52.4920 94.4330 N.am 202 PHE202 -0.1960 + 1391 CA 42.4100 -53.6810 95.2480 C.3 202 PHE202 0.1771 + 1392 C 43.2270 -54.9110 94.8460 C.2 202 PHE202 0.2619 + 1393 O 43.7850 -55.6000 95.6990 O.2 202 PHE202 -0.2715 + 1394 CB 40.9270 -54.0810 95.1300 C.3 202 PHE202 0.0574 + 1395 CG 39.9520 -53.1230 95.7420 C.ar 202 PHE202 -0.0200 + 1396 CD1 40.3180 -52.1840 96.7180 C.ar 202 PHE202 -0.0042 + 1397 CD2 38.6060 -53.2130 95.3790 C.ar 202 PHE202 -0.0042 + 1398 CE1 39.3620 -51.3130 97.2680 C.ar 202 PHE202 -0.0003 + 1399 CE2 37.6460 -52.3610 95.9350 C.ar 202 PHE202 -0.0003 + 1400 CZ 38.0280 -51.3950 96.8810 C.ar 202 PHE202 -0.0000 + 1401 N 43.2730 -55.2130 93.5490 N.am 203 ILE203 -0.1963 + 1402 CA 43.9930 -56.4110 93.1130 C.3 203 ILE203 0.1727 + 1403 C 45.4170 -56.4800 93.6750 C.2 203 ILE203 0.2616 + 1404 O 45.8420 -57.5220 94.1150 O.2 203 ILE203 -0.2715 + 1405 CB 44.0110 -56.5470 91.5820 C.3 203 ILE203 0.0290 + 1406 CG1 42.6150 -56.9320 91.0890 C.3 203 ILE203 0.0022 + 1407 CG2 44.9850 -57.6330 91.1440 C.3 203 ILE203 0.0023 + 1408 CD1 42.4120 -56.8000 89.5840 C.3 203 ILE203 0.0001 + 1409 N 46.1360 -55.3640 93.6410 N.am 204 ILE204 -0.1963 + 1410 CA 47.5760 -55.3340 93.9150 C.3 204 ILE204 0.1727 + 1411 C 47.9180 -55.0680 95.3810 C.2 204 ILE204 0.2616 + 1412 O 48.9320 -55.5560 95.8540 O.2 204 ILE204 -0.2715 + 1413 CB 48.2800 -54.2640 93.0170 C.3 204 ILE204 0.0290 + 1414 CG1 48.2440 -54.6800 91.5350 C.3 204 ILE204 0.0022 + 1415 CG2 49.7400 -54.0700 93.4060 C.3 204 ILE204 0.0023 + 1416 CD1 48.7120 -53.5990 90.5900 C.3 204 ILE204 0.0001 + 1417 N 47.1200 -54.2530 96.0730 N.am 205 LEU205 -0.1963 + 1418 CA 47.4540 -53.8240 97.4300 C.3 205 LEU205 0.1728 + 1419 C 46.7080 -54.5480 98.5580 C.2 205 LEU205 0.2616 + 1420 O 47.1600 -54.4840 99.6890 O.2 205 LEU205 -0.2715 + 1421 CB 47.2470 -52.3230 97.5900 C.3 205 LEU205 0.0311 + 1422 CG 48.0100 -51.3930 96.6540 C.3 205 LEU205 0.0022 + 1423 CD1 47.5940 -49.9820 96.9950 C.3 205 LEU205 0.0001 + 1424 CD2 49.5410 -51.5250 96.7410 C.3 205 LEU205 0.0001 + 1425 N 45.6070 -55.2310 98.2730 N.am 206 GLU206 -0.1963 + 1426 CA 44.8540 -55.9180 99.3340 C.3 206 GLU206 0.1733 + 1427 C 45.6800 -56.9760 100.0280 C.2 206 GLU206 0.2616 + 1428 O 46.4570 -57.6570 99.3790 O.2 206 GLU206 -0.2715 + 1429 CB 43.5690 -56.5710 98.8340 C.3 206 GLU206 0.0429 + 1430 CG 43.7460 -57.8810 98.0780 C.3 206 GLU206 0.1163 + 1431 CD 42.4300 -58.4630 97.5790 C.2 206 GLU206 0.3649 + 1432 OE1 41.3440 -57.9450 97.9470 O.co2 206 GLU206 -0.2457 + 1433 OE2 42.4950 -59.4350 96.7990 O.co2 206 GLU206 -0.2457 + 1434 N 45.4800 -57.1050 101.3420 N.am 207 LYS207 -0.1963 + 1435 CA 46.0950 -58.1610 102.1680 C.3 207 LYS207 0.1728 + 1436 C 47.6230 -58.2380 102.0230 C.2 207 LYS207 0.2616 + 1437 O 48.1220 -59.2330 101.5090 O.2 207 LYS207 -0.2715 + 1438 CB 45.4760 -59.5290 101.8460 C.3 207 LYS207 0.0311 + 1439 CG 44.0590 -59.7290 102.3330 C.3 207 LYS207 0.0038 + 1440 CD 43.7090 -61.2180 102.2790 C.3 207 LYS207 0.0206 + 1441 CE 44.2910 -62.0000 103.4670 C.3 207 LYS207 0.1093 + 1442 NZ 44.9510 -63.2580 103.0170 N.3 207 LYS207 -0.1314 + 1443 N 48.3530 -57.1990 102.4530 N.am 208 LYS208 -0.1964 + 1444 CA 49.8350 -57.1900 102.3950 C.3 208 LYS208 0.1713 + 1445 C 50.4690 -56.7990 103.7450 C.2 208 LYS208 0.2458 + 1446 O 50.0280 -55.8160 104.3560 O.2 208 LYS208 -0.2730 + 1447 CB 50.3690 -56.2490 101.2850 C.3 208 LYS208 0.0311 + 1448 CG 50.5310 -56.9060 99.9130 C.3 208 LYS208 0.0038 + 1449 CD 51.7850 -56.4700 99.1700 C.3 208 LYS208 0.0206 + 1450 CE 51.7470 -54.9990 98.8070 C.3 208 LYS208 0.1093 + 1451 NZ 52.5880 -54.7640 97.6050 N.3 208 LYS208 -0.1314 + 1452 N 51.5060 -57.5660 104.2050 N.am 209 PRO209 -0.2716 + 1453 CA 52.3300 -57.1700 105.3780 C.3 209 PRO209 0.1536 + 1454 C 53.0650 -55.8140 105.2290 C.2 209 PRO209 0.2599 + 1455 O 53.3000 -55.3690 104.1040 O.2 209 PRO209 -0.2715 + 1456 CB 53.3530 -58.3190 105.4930 C.3 209 PRO209 0.0310 + 1457 CG 52.6980 -59.4960 104.8460 C.3 209 PRO209 0.0237 + 1458 CD 51.8490 -58.9350 103.7410 C.3 209 PRO209 0.0939 + 1459 N 53.3980 -55.1710 106.3530 N.am 210 THR210 -0.1951 + 1460 CA 54.2900 -53.9930 106.3660 C.3 210 THR210 0.1897 + 1461 C 55.6400 -54.3610 107.0050 C.2 210 THR210 0.2313 + 1462 O 56.6830 -54.3370 106.3450 O.2 210 THR210 -0.2863 + 1463 CB 53.6570 -52.7640 107.0820 C.3 210 THR210 0.1794 + 1464 OG1 53.6400 -52.9480 108.5090 O.3 210 THR210 -0.2208 + 1465 CG2 52.2430 -52.5170 106.5740 C.3 210 THR210 0.0378 + 1466 O 49.9800 -52.3440 68.1820 O.3 1 HOH1 0.0000 + 1467 O 34.3530 -58.9170 71.6550 O.3 2 HOH2 0.0000 + 1468 O 52.9040 -39.4430 69.4300 O.3 5 HOH5 0.0000 + 1469 O 48.4160 -52.9000 65.6480 O.3 6 HOH6 0.0000 + 1470 O 36.8680 -54.8200 73.0250 O.3 8 HOH8 0.0000 + 1471 O 34.9020 -64.3400 72.7460 O.3 9 HOH9 0.0000 + 1472 O 41.6920 -55.8930 63.8500 O.3 10 HOH10 0.0000 + 1473 O 43.0920 -40.5080 75.8240 O.3 11 HOH11 0.0000 + 1474 O 48.8810 -55.5710 65.5200 O.3 12 HOH12 0.0000 + 1475 O 65.2800 -48.3090 80.2380 O.3 13 HOH13 0.0000 + 1476 O 39.0160 -53.8140 71.3250 O.3 14 HOH14 0.0000 + 1477 O 49.7180 -31.4280 75.3570 O.3 15 HOH15 0.0000 + 1478 O 34.6780 -52.6500 66.2830 O.3 17 HOH17 0.0000 + 1479 O 49.1950 -51.2430 63.5930 O.3 19 HOH19 0.0000 + 1480 O 35.4110 -42.3590 82.7410 O.3 20 HOH20 0.0000 + 1481 O 44.6500 -59.4410 73.1440 O.3 21 HOH21 0.0000 + 1482 O 54.7420 -54.8190 74.3180 O.3 22 HOH22 0.0000 + 1483 O 26.1650 -53.4990 81.9960 O.3 23 HOH23 0.0000 + 1484 O 35.2520 -68.0200 74.8340 O.3 25 HOH25 0.0000 + 1485 O 46.2540 -47.6680 62.0240 O.3 26 HOH26 0.0000 + 1486 O 62.3950 -46.5380 77.9080 O.3 27 HOH27 0.0000 + 1487 O 58.2420 -52.6010 81.3590 O.3 28 HOH28 0.0000 + 1488 O 48.3190 -29.2620 74.5160 O.3 29 HOH29 0.0000 + 1489 O 32.5890 -43.5200 81.9900 O.3 30 HOH30 0.0000 + 1490 O 41.9680 -60.1350 71.5740 O.3 31 HOH31 0.0000 + 1491 O 49.5950 -57.8340 70.9120 O.3 34 HOH34 0.0000 + 1492 O 57.7590 -41.8450 71.0200 O.3 35 HOH35 0.0000 + 1493 O 33.3590 -57.1220 66.5640 O.3 36 HOH36 0.0000 + 1494 O 53.9010 -56.6500 76.0300 O.3 37 HOH37 0.0000 + 1495 O 38.4990 -61.2900 76.6150 O.3 38 HOH38 0.0000 + 1496 O 52.6270 -48.7490 73.0460 O.3 39 HOH39 0.0000 + 1497 O 42.5700 -38.8950 73.9600 O.3 40 HOH40 0.0000 + 1498 O 38.8620 -48.6090 63.4190 O.3 42 HOH42 0.0000 + 1499 O 25.1350 -48.9850 78.8830 O.3 43 HOH43 0.0000 + 1500 O 42.3480 -60.6440 74.4680 O.3 44 HOH44 0.0000 + 1501 O 49.4900 -52.9020 58.7720 O.3 45 HOH45 0.0000 + 1502 O 43.3310 -28.5610 74.9870 O.3 46 HOH46 0.0000 + 1503 O 45.3990 -30.1090 73.6390 O.3 48 HOH48 0.0000 + 1504 O 51.2820 -62.2540 82.3790 O.3 49 HOH49 0.0000 + 1505 O 46.1550 -45.1340 63.8070 O.3 50 HOH50 0.0000 + 1506 O 25.6210 -56.2090 75.1260 O.3 53 HOH53 0.0000 + 1507 O 50.6730 -45.7550 66.8100 O.3 55 HOH55 0.0000 + 1508 O 39.8760 -44.3350 68.3470 O.3 56 HOH56 0.0000 + 1509 O 58.4220 -43.2800 83.2920 O.3 58 HOH58 0.0000 + 1510 O 37.7250 -58.8810 75.5510 O.3 59 HOH59 0.0000 + 1511 O 49.5710 -33.5840 66.4290 O.3 61 HOH61 0.0000 + 1512 O 45.5430 -61.2400 78.5580 O.3 62 HOH62 0.0000 + 1513 O 42.0570 -61.1670 67.2200 O.3 63 HOH63 0.0000 + 1514 O 26.9000 -53.7770 75.2640 O.3 64 HOH64 0.0000 + 1515 O 52.4800 -36.5110 68.1140 O.3 65 HOH65 0.0000 + 1516 O 52.0700 -43.3400 66.5500 O.3 66 HOH66 0.0000 + 1517 O 49.3470 -49.6910 58.6390 O.3 68 HOH68 0.0000 + 1518 O 53.7790 -38.3720 71.4760 O.3 69 HOH69 0.0000 + 1519 O 21.1610 -53.0620 69.3700 O.3 72 HOH72 0.0000 + 1520 O 40.6250 -60.4320 69.3960 O.3 75 HOH75 0.0000 + 1521 O 31.6760 -62.7870 65.9370 O.3 77 HOH77 0.0000 + 1522 O 45.3550 -62.9080 70.9840 O.3 78 HOH78 0.0000 + 1523 O 41.6960 -46.3490 66.0790 O.3 79 HOH79 0.0000 + 1524 O 45.6260 -30.3470 82.9910 O.3 80 HOH80 0.0000 + 1525 O 63.2290 -37.8990 78.2020 O.3 82 HOH82 0.0000 + 1526 O 58.4720 -54.9570 82.5200 O.3 85 HOH85 0.0000 + 1527 O 35.0750 -44.0410 67.7120 O.3 86 HOH86 0.0000 + 1528 O 60.5930 -50.2870 70.1330 O.3 88 HOH88 0.0000 + 1529 O 43.0660 -62.4920 72.2510 O.3 90 HOH90 0.0000 + 1530 O 29.3360 -63.7740 65.3430 O.3 94 HOH94 0.0000 + 1531 O 52.5600 -36.2300 87.4070 O.3 96 HOH96 0.0000 + 1532 O 37.3470 -39.0340 84.5380 O.3 97 HOH97 0.0000 + 1533 O 51.0520 -46.3900 95.6810 O.3 98 HOH98 0.0000 + 1534 O 51.4440 -56.6850 95.0870 O.3 99 HOH99 0.0000 + 1535 O 53.5220 -54.7480 94.6430 O.3 101 HOH101 0.0000 + 1536 O 37.3570 -35.8470 84.7020 O.3 102 HOH102 0.0000 + 1537 O 49.8180 -38.0030 96.1610 O.3 103 HOH103 0.0000 + 1538 O 37.7620 -46.7750 97.6160 O.3 104 HOH104 0.0000 + 1539 O 44.5890 -59.8010 94.9350 O.3 105 HOH105 0.0000 + 1540 O 51.7860 -44.2560 97.5900 O.3 106 HOH106 0.0000 + 1541 O 58.1030 -48.2500 85.9090 O.3 108 HOH108 0.0000 + 1542 O 50.1680 -65.6130 89.5580 O.3 109 HOH109 0.0000 + 1543 O 53.0110 -31.1930 75.6530 O.3 110 HOH110 0.0000 + 1544 O 58.1220 -50.6490 69.9790 O.3 111 HOH111 0.0000 + 1545 O 55.8090 -62.4240 88.9150 O.3 113 HOH113 0.0000 + 1546 O 49.9930 -45.9750 101.6670 O.3 115 HOH115 0.0000 + 1547 O 59.9060 -49.6580 86.7820 O.3 116 HOH116 0.0000 + 1548 O 44.6300 -41.0670 100.3200 O.3 117 HOH117 0.0000 + 1549 O 38.2900 -42.2080 101.3090 O.3 118 HOH118 0.0000 + 1550 O 42.7270 -64.1020 94.0040 O.3 119 HOH119 0.0000 + 1551 O 44.6780 -35.4380 96.9170 O.3 121 HOH121 0.0000 + 1552 O 49.9780 -63.5440 94.2800 O.3 123 HOH123 0.0000 + 1553 O 31.9430 -41.6640 89.3090 O.3 124 HOH124 0.0000 + 1554 O 22.7050 -49.6920 77.5150 O.3 125 HOH125 0.0000 + 1555 O 52.9120 -65.7350 88.6570 O.3 126 HOH126 0.0000 + 1556 O 53.5360 -50.1280 95.5750 O.3 127 HOH127 0.0000 + 1557 O 40.0210 -59.4520 74.4100 O.3 128 HOH128 0.0000 + 1558 O 37.9860 -52.9970 62.0460 O.3 129 HOH129 0.0000 + 1559 O 48.5220 -45.6740 64.6950 O.3 131 HOH131 0.0000 + 1560 O 46.8350 -60.2030 74.7180 O.3 132 HOH132 0.0000 + 1561 O 32.3120 -45.0960 79.7590 O.3 133 HOH133 0.0000 + 1562 O 50.0270 -32.3830 87.4520 O.3 134 HOH134 0.0000 + 1563 O 60.2170 -54.1660 96.2940 O.3 137 HOH137 0.0000 + 1564 O 22.9370 -54.6770 70.2200 O.3 138 HOH138 0.0000 + 1565 O 36.4690 -38.5840 101.0820 O.3 139 HOH139 0.0000 + 1566 O 32.6120 -51.2340 64.7170 O.3 140 HOH140 0.0000 + 1567 O 31.6410 -47.7170 67.9250 O.3 141 HOH141 0.0000 + 1568 O 59.9870 -51.9950 79.2830 O.3 145 HOH145 0.0000 + 1569 O 43.1240 -67.5750 88.9210 O.3 146 HOH146 0.0000 + 1570 O 51.9700 -46.1020 99.6390 O.3 148 HOH148 0.0000 + 1571 O 36.6790 -51.2410 100.5060 O.3 152 HOH152 0.0000 + 1572 O 52.1910 -61.3140 94.9610 O.3 153 HOH153 0.0000 + 1573 O 43.9340 -26.7260 90.8630 O.3 154 HOH154 0.0000 + 1574 O 53.6590 -36.2790 85.5690 O.3 155 HOH155 0.0000 + 1575 O 42.2000 -33.4940 96.7140 O.3 158 HOH158 0.0000 + 1576 O 55.5040 -39.2010 82.1130 O.3 159 HOH159 0.0000 + 1577 O 30.3760 -55.2400 82.4440 O.3 160 HOH160 0.0000 + 1578 O 51.7950 -59.0310 96.8280 O.3 161 HOH161 0.0000 + 1579 O 22.5260 -46.7030 74.9260 O.3 162 HOH162 0.0000 + 1580 O 50.7330 -57.1480 73.0240 O.3 164 HOH164 0.0000 + 1581 O 48.1040 -47.9940 59.9420 O.3 165 HOH165 0.0000 + 1582 O 54.9730 -56.1530 97.2970 O.3 166 HOH166 0.0000 + 1583 O 39.2530 -43.1610 103.5760 O.3 167 HOH167 0.0000 + 1584 O 51.9810 -48.9900 95.9870 O.3 170 HOH170 0.0000 + 1585 O 51.4480 -48.3540 56.7830 O.3 171 HOH171 0.0000 + 1586 O 60.2770 -51.5730 96.3150 O.3 172 HOH172 0.0000 + 1587 O 51.5770 -54.0240 69.0200 O.3 174 HOH174 0.0000 + 1588 O 35.3890 -59.1600 66.9620 O.3 175 HOH175 0.0000 + 1589 O 54.3250 -40.4040 94.7880 O.3 176 HOH176 0.0000 + 1590 O 30.4950 -40.1550 85.8020 O.3 178 HOH178 0.0000 + 1591 O 50.9580 -37.0340 91.4710 O.3 179 HOH179 0.0000 + 1592 O 53.4530 -52.4740 96.2880 O.3 180 HOH180 0.0000 + 1593 O 54.9330 -49.3460 66.6050 O.3 182 HOH182 0.0000 + 1594 O 52.7550 -38.7060 96.2300 O.3 184 HOH184 0.0000 + 1595 O 48.1970 -39.9390 97.5260 O.3 188 HOH188 0.0000 + 1596 O 47.5250 -59.9820 77.8050 O.3 190 HOH190 0.0000 + 1597 O 51.8320 -50.2370 67.7730 O.3 191 HOH191 0.0000 + 1598 O 49.0870 -42.0820 98.2620 O.3 192 HOH192 0.0000 + 1599 O 60.4810 -55.0250 91.9310 O.3 193 HOH193 0.0000 + 1600 O 26.8660 -55.4310 67.8760 O.3 194 HOH194 0.0000 + 1601 O 42.2440 -39.5910 71.4870 O.3 196 HOH196 0.0000 + 1602 O 61.3390 -56.7700 90.2120 O.3 199 HOH199 0.0000 + 1603 C 39.6320 -32.4670 85.0090 C.2 1 ACT1 0.3654 + 1604 O 39.5080 -32.0580 86.1870 O.co2 1 ACT1 -0.2456 + 1605 CH3 38.3860 -32.8060 84.2230 C.3 1 ACT1 0.1258 + 1606 OXT 40.7730 -32.5940 84.4930 O.co2 1 ACT1 -0.2456 + 1607 C 58.4530 -56.2040 76.9970 C.2 2 ACT2 0.3654 + 1608 O 57.7090 -56.2330 75.9830 O.co2 2 ACT2 -0.2456 + 1609 CH3 58.6930 -57.4800 77.7740 C.3 2 ACT2 0.1258 + 1610 OXT 58.9960 -55.1310 77.3720 O.co2 2 ACT2 -0.2456 + 1611 O 60.1770 -42.3660 76.4990 O.3 1 DMS1 -0.1607 + 1612 C1 60.5470 -42.6440 73.9150 C.3 1 DMS1 0.0913 + 1613 C2 58.2860 -41.7700 74.6860 C.3 1 DMS1 0.0913 + 1614 S 59.9190 -41.7070 75.1930 S.3 1 DMS1 -0.0219 + 1615 O 62.1310 -50.3690 84.2520 O.3 2 DMS2 -0.1607 + 1616 C1 63.2930 -52.7140 84.2530 C.3 2 DMS2 0.0913 + 1617 C2 60.6540 -52.4260 84.7160 C.3 2 DMS2 0.0913 + 1618 S 61.9470 -51.7610 83.8040 S.3 2 DMS2 -0.0219 +@BOND + 1 533 534 1 + 2 533 530 1 + 3 534 535 1 + 4 542 540 1 + 5 535 529 1 + 6 532 531 2 + 7 530 531 1 + 8 530 529 1 + 9 531 536 am + 10 536 537 1 + 11 540 537 1 + 12 540 541 1 + 13 537 538 1 + 14 529 523 am + 15 538 539 2 + 16 538 543 am + 17 528 526 ar + 18 523 522 1 + 19 523 524 2 + 20 527 526 ar + 21 526 525 1 + 22 525 522 1 + 23 557 558 1 + 24 557 556 1 + 25 522 521 1 + 26 543 544 1 + 27 546 545 2 + 28 556 555 1 + 29 521 512 am + 30 545 544 1 + 31 545 551 am + 32 544 547 1 + 33 513 512 2 + 34 508 509 1 + 35 508 507 1 + 36 551 552 1 + 37 611 612 1 + 38 611 610 1 + 39 552 555 1 + 40 552 553 1 + 41 512 511 1 + 42 612 613 1 + 43 614 613 2 + 44 613 615 1 + 45 547 548 1 + 46 425 423 2 + 47 203 202 2 + 48 520 518 2 + 49 549 548 ar + 50 548 550 ar + 51 507 506 1 + 52 554 553 2 + 53 517 518 1 + 54 517 516 1 + 55 406 405 1 + 56 553 559 am + 57 182 179 1 + 58 182 183 1 + 59 610 609 1 + 60 515 516 1 + 61 515 514 1 + 62 506 505 1 + 63 518 519 1 + 64 405 404 1 + 65 646 645 ar + 66 511 514 1 + 67 511 510 1 + 68 647 645 ar + 69 504 503 2 + 70 202 204 am + 71 202 201 1 + 72 645 644 1 + 73 423 424 1 + 74 423 422 1 + 75 179 180 1 + 76 179 178 1 + 77 505 502 1 + 78 183 184 1 + 79 181 180 2 + 80 559 560 1 + 81 983 980 1 + 82 188 187 2 + 83 609 606 1 + 84 503 510 am + 85 503 502 1 + 86 180 185 am + 87 644 643 1 + 88 643 640 1 + 89 991 990 ar + 90 971 969 am + 91 422 421 1 + 92 163 162 2 + 93 638 636 am + 94 198 201 1 + 95 198 197 1 + 96 198 199 1 + 97 637 636 2 + 98 404 403 1 + 99 187 197 am + 100 187 186 1 + 101 624 622 ar + 102 178 184 1 + 103 178 172 am + 104 502 501 1 + 105 584 581 1 + 106 636 635 1 + 107 166 168 ar + 108 166 165 ar + 109 970 969 2 + 110 560 561 1 + 111 560 563 1 + 112 185 186 1 + 113 419 420 1 + 114 419 416 1 + 115 969 968 1 + 116 590 589 1 + 117 821 819 ar + 118 211 210 1 + 119 211 212 1 + 120 606 607 1 + 121 606 605 1 + 122 990 989 1 + 123 990 992 ar + 124 608 607 2 + 125 205 199 am + 126 205 206 1 + 127 640 639 1 + 128 640 641 1 + 129 168 169 ar + 130 980 979 1 + 131 980 981 1 + 132 562 561 2 + 133 225 224 1 + 134 635 634 1 + 135 622 623 ar + 136 622 621 1 + 137 173 172 2 + 138 208 207 2 + 139 164 165 1 + 140 164 161 1 + 141 172 171 1 + 142 186 189 1 + 143 162 161 1 + 144 162 170 am + 145 209 210 1 + 146 209 206 1 + 147 420 421 1 + 148 501 499 am + 149 607 616 am + 150 165 167 ar + 151 403 402 1 + 152 199 200 2 + 153 161 160 1 + 154 989 988 1 + 155 561 567 am + 156 583 582 2 + 157 563 564 1 + 158 401 400 2 + 159 416 415 1 + 160 416 417 1 + 161 212 213 1 + 162 639 632 am + 163 979 974 am + 164 642 641 2 + 165 402 399 1 + 166 582 585 am + 167 582 581 1 + 168 415 409 am + 169 982 981 2 + 170 586 585 1 + 171 586 589 1 + 172 586 587 1 + 173 685 684 2 + 174 818 819 1 + 175 818 815 1 + 176 581 580 1 + 177 981 984 am + 178 819 820 ar + 179 206 207 1 + 180 621 620 1 + 181 591 589 1 + 182 224 223 ar + 183 224 222 ar + 184 641 648 am + 185 634 631 1 + 186 157 156 2 + 187 169 167 ar + 188 616 617 1 + 189 977 978 1 + 190 977 976 1 + 191 605 599 am + 192 207 214 am + 193 564 565 ar + 194 564 566 ar + 195 817 816 2 + 196 968 965 1 + 197 171 170 1 + 198 171 174 1 + 199 414 412 1 + 200 223 221 ar + 201 222 220 ar + 202 692 693 1 + 203 692 691 1 + 204 632 633 2 + 205 632 631 1 + 206 682 681 1 + 207 682 683 1 + 208 978 972 1 + 209 400 399 1 + 210 400 407 am + 211 617 620 1 + 212 617 618 1 + 213 499 500 2 + 214 499 498 1 + 215 567 568 1 + 216 684 683 1 + 217 684 686 1 + 218 573 572 ar + 219 588 587 2 + 220 399 398 1 + 221 693 687 1 + 222 984 985 1 + 223 189 190 1 + 224 160 156 am + 225 681 680 1 + 226 974 975 2 + 227 974 973 1 + 228 409 408 1 + 229 409 410 2 + 230 587 592 am + 231 408 407 1 + 232 408 411 1 + 233 156 155 1 + 234 580 577 am + 235 417 426 am + 236 417 418 2 + 237 988 985 1 + 238 965 966 1 + 239 965 964 1 + 240 815 816 1 + 241 815 814 1 + 242 631 630 1 + 243 972 966 am + 244 972 973 1 + 245 691 688 1 + 246 816 822 am + 247 648 649 1 + 248 976 973 1 + 249 220 219 ar + 250 599 600 2 + 251 599 598 1 + 252 221 219 ar + 253 498 497 1 + 254 568 569 1 + 255 568 571 1 + 256 966 967 2 + 257 827 826 1 + 258 985 986 1 + 259 214 215 1 + 260 426 427 1 + 261 572 574 ar + 262 572 571 1 + 263 619 618 2 + 264 618 625 am + 265 174 175 1 + 266 190 191 ar + 267 190 192 ar + 268 219 218 1 + 269 412 411 1 + 270 412 413 1 + 271 806 804 ar + 272 159 158 1 + 273 630 627 am + 274 687 688 1 + 275 687 678 am + 276 215 218 1 + 277 215 216 1 + 278 812 811 1 + 279 656 654 ar + 280 398 391 am + 281 653 654 1 + 282 653 652 1 + 283 601 598 1 + 284 601 602 1 + 285 649 652 1 + 286 649 650 1 + 287 592 593 1 + 288 191 193 ar + 289 177 175 1 + 290 700 702 ar + 291 700 699 ar + 292 569 570 2 + 293 569 575 am + 294 680 677 1 + 295 577 578 2 + 296 577 576 1 + 297 158 155 1 + 298 192 194 ar + 299 814 809 am + 300 955 954 2 + 301 155 154 1 + 302 822 823 1 + 303 702 703 ar + 304 964 959 am + 305 677 678 1 + 306 677 676 1 + 307 598 597 1 + 308 688 689 1 + 309 497 495 am + 310 823 826 1 + 311 823 824 1 + 312 388 387 1 + 313 625 626 1 + 314 575 576 1 + 315 826 828 1 + 316 430 427 1 + 317 430 431 1 + 318 175 176 1 + 319 665 664 1 + 320 665 666 1 + 321 960 959 2 + 322 436 434 2 + 323 671 670 2 + 324 597 594 am + 325 654 655 ar + 326 427 428 1 + 327 433 434 1 + 328 433 432 1 + 329 496 495 2 + 330 956 954 am + 331 802 801 2 + 332 678 679 2 + 333 627 628 2 + 334 627 626 1 + 335 667 666 2 + 336 986 993 am + 337 986 987 2 + 338 231 230 1 + 339 603 602 1 + 340 216 226 am + 341 216 217 2 + 342 954 953 1 + 343 804 805 ar + 344 804 803 1 + 345 193 195 ar + 346 809 810 2 + 347 809 808 1 + 348 664 659 am + 349 694 689 am + 350 694 695 1 + 351 650 651 2 + 352 650 657 am + 353 226 227 1 + 354 387 384 1 + 355 495 494 1 + 356 392 391 2 + 357 594 593 1 + 358 594 595 2 + 359 959 958 1 + 360 391 390 1 + 361 194 195 ar + 362 666 668 am + 363 576 579 1 + 364 699 698 1 + 365 699 701 ar + 366 602 604 1 + 367 951 950 2 + 368 689 690 2 + 369 593 596 1 + 370 698 695 1 + 371 382 380 2 + 372 811 808 1 + 373 811 813 1 + 374 434 435 1 + 375 676 670 am + 376 670 669 1 + 377 993 994 1 + 378 829 824 am + 379 829 830 1 + 380 154 144 am + 381 145 144 2 + 382 703 701 ar + 383 432 431 1 + 384 626 629 1 + 385 195 196 1 + 386 832 831 2 + 387 230 227 1 + 388 657 658 1 + 389 952 953 1 + 390 952 949 1 + 391 824 825 2 + 392 1612 1614 1 + 393 668 669 1 + 394 132 131 2 + 395 695 696 1 + 396 803 800 1 + 397 428 429 2 + 398 428 437 am + 399 144 143 1 + 400 808 807 1 + 401 801 807 am + 402 801 800 1 + 403 833 830 1 + 404 833 834 1 + 405 227 228 1 + 406 659 658 1 + 407 659 660 2 + 408 494 493 1 + 409 950 949 1 + 410 950 957 am + 411 229 228 2 + 412 836 834 1 + 413 830 831 1 + 414 380 381 1 + 415 380 379 1 + 416 669 672 1 + 417 386 385 2 + 418 390 389 1 + 419 390 393 1 + 420 831 837 am + 421 384 385 1 + 422 384 383 1 + 423 658 661 1 + 424 385 389 am + 425 958 957 1 + 426 958 961 1 + 427 1613 1614 1 + 428 996 995 2 + 429 949 948 1 + 430 136 135 2 + 431 794 793 2 + 432 994 997 1 + 433 994 995 1 + 434 800 799 1 + 435 393 394 1 + 436 228 232 am + 437 493 488 am + 438 437 438 1 + 439 131 130 1 + 440 131 133 am + 441 130 129 1 + 442 999 997 1 + 443 957 963 1 + 444 712 710 am + 445 834 835 1 + 446 997 998 1 + 447 383 374 am + 448 1614 1611 1 + 449 446 447 1 + 450 446 443 1 + 451 995 1000 am + 452 143 142 1 + 453 143 146 1 + 454 798 796 1 + 455 696 704 am + 456 696 697 2 + 457 850 849 1 + 458 672 673 1 + 459 447 448 1 + 460 379 378 1 + 461 869 867 ar + 462 869 868 ar + 463 961 962 1 + 464 867 865 ar + 465 448 442 1 + 466 704 705 1 + 467 135 142 am + 468 135 134 1 + 469 837 838 1 + 470 710 709 1 + 471 710 711 2 + 472 948 945 am + 473 793 799 am + 474 793 792 1 + 475 709 708 1 + 476 718 717 1 + 477 442 443 1 + 478 442 439 am + 479 1608 1607 ar + 480 842 844 1 + 481 842 841 1 + 482 443 444 1 + 483 661 663 1 + 484 661 662 1 + 485 849 851 1 + 486 849 846 1 + 487 838 841 1 + 488 838 839 1 + 489 133 134 1 + 490 488 487 1 + 491 488 489 2 + 492 232 233 1 + 493 129 127 am + 494 1000 1001 1 + 495 134 137 1 + 496 673 675 1 + 497 673 674 1 + 498 394 395 1 + 499 438 439 1 + 500 438 441 1 + 501 868 866 ar + 502 963 962 1 + 503 845 839 am + 504 845 846 1 + 505 374 373 1 + 506 374 375 2 + 507 146 147 1 + 508 439 440 2 + 509 865 864 ar + 510 790 788 1 + 511 376 377 1 + 512 376 373 1 + 513 490 487 1 + 514 490 491 2 + 515 377 378 1 + 516 708 705 1 + 517 1001 1004 1 + 518 1001 1002 1 + 519 487 486 1 + 520 735 733 1 + 521 796 795 1 + 522 841 843 1 + 523 373 372 1 + 524 716 715 2 + 525 705 706 1 + 526 839 840 2 + 527 848 847 2 + 528 1607 1610 ar + 529 1607 1609 1 + 530 233 234 1 + 531 233 236 1 + 532 846 847 1 + 533 396 395 ar + 534 931 929 ar + 535 931 933 ar + 536 937 936 2 + 537 945 946 2 + 538 945 944 1 + 539 791 792 1 + 540 791 785 am + 541 792 795 1 + 542 797 795 1 + 543 1004 1005 1 + 544 713 706 am + 545 713 714 1 + 546 866 864 ar + 547 127 128 2 + 548 127 126 1 + 549 864 863 1 + 550 395 397 ar + 551 237 236 1 + 552 444 449 am + 553 444 445 2 + 554 717 714 1 + 555 717 719 1 + 556 147 149 ar + 557 147 148 ar + 558 149 151 ar + 559 733 734 1 + 560 733 730 1 + 561 847 852 am + 562 234 239 am + 563 234 235 2 + 564 929 928 ar + 565 449 450 1 + 566 706 707 2 + 567 246 244 1 + 568 137 138 1 + 569 933 932 ar + 570 243 244 1 + 571 243 240 1 + 572 239 240 1 + 573 478 477 2 + 574 715 714 1 + 575 715 720 am + 576 368 367 2 + 577 780 779 2 + 578 1002 1003 2 + 579 1002 1009 am + 580 944 943 1 + 581 944 947 1 + 582 788 787 1 + 583 788 789 1 + 584 236 238 1 + 585 491 492 1 + 586 784 785 1 + 587 784 787 1 + 588 784 783 1 + 589 138 139 1 + 590 486 477 am + 591 486 492 1 + 592 785 786 2 + 593 372 367 am + 594 1005 1006 1 + 595 245 244 1 + 596 936 943 am + 597 936 935 1 + 598 863 860 1 + 599 148 150 ar + 600 364 362 1 + 601 754 753 1 + 602 1006 1007 1 + 603 126 125 1 + 604 151 152 ar + 605 1009 1010 1 + 606 774 775 1 + 607 774 771 1 + 608 240 241 1 + 609 729 730 1 + 610 729 722 am + 611 477 476 1 + 612 363 362 1 + 613 367 366 1 + 614 474 473 1 + 615 362 359 1 + 616 730 731 1 + 617 775 776 1 + 618 852 853 1 + 619 852 858 1 + 620 779 783 am + 621 779 778 1 + 622 450 451 1 + 623 934 935 1 + 624 934 925 am + 625 928 927 1 + 626 928 930 ar + 627 720 721 1 + 628 938 935 1 + 629 938 939 1 + 630 1023 1021 1 + 631 721 722 1 + 632 721 724 1 + 633 753 750 1 + 634 932 930 ar + 635 473 470 1 + 636 732 731 2 + 637 150 152 ar + 638 152 153 1 + 639 859 860 1 + 640 859 854 am + 641 1329 1328 1 + 642 722 723 2 + 643 1007 1008 1 + 644 853 854 1 + 645 853 856 1 + 646 139 140 1 + 647 860 861 1 + 648 120 119 2 + 649 924 927 1 + 650 924 925 1 + 651 924 923 1 + 652 731 736 am + 653 1010 1011 1 + 654 1010 1013 1 + 655 1012 1011 2 + 656 918 917 2 + 657 125 119 am + 658 453 451 am + 659 453 454 1 + 660 854 855 2 + 661 124 122 1 + 662 140 141 1 + 663 771 772 1 + 664 771 770 1 + 665 777 778 1 + 666 777 772 am + 667 858 857 1 + 668 241 242 2 + 669 241 247 am + 670 925 926 2 + 671 939 940 1 + 672 1328 1327 1 + 673 456 455 2 + 674 451 452 2 + 675 1011 1017 am + 676 476 475 1 + 677 476 479 1 + 678 366 365 1 + 679 366 369 1 + 680 776 770 1 + 681 724 725 1 + 682 904 902 ar + 683 359 360 1 + 684 359 358 1 + 685 901 902 1 + 686 901 898 1 + 687 778 781 1 + 688 119 118 1 + 689 365 360 am + 690 458 457 1 + 691 458 459 1 + 692 725 726 1 + 693 750 749 1 + 694 750 751 1 + 695 475 471 am + 696 902 903 ar + 697 772 773 2 + 698 896 894 1 + 699 782 781 1 + 700 457 454 1 + 701 1021 1022 1 + 702 1021 1018 1 + 703 360 361 2 + 704 917 923 am + 705 917 916 1 + 706 862 861 2 + 707 479 480 1 + 708 861 870 am + 709 122 121 1 + 710 470 471 1 + 711 470 469 1 + 712 370 369 1 + 713 919 916 1 + 714 919 920 1 + 715 471 472 2 + 716 369 371 1 + 717 770 765 am + 718 454 455 1 + 719 1017 1018 1 + 720 736 737 1 + 721 749 745 am + 722 1013 1014 1 + 723 746 745 2 + 724 856 857 1 + 725 247 248 1 + 726 115 114 ar + 727 346 344 1 + 728 455 462 am + 729 745 744 1 + 730 942 940 am + 731 260 259 1 + 732 260 261 1 + 733 758 757 2 + 734 116 114 ar + 735 358 349 am + 736 884 883 2 + 737 940 941 2 + 738 469 464 am + 739 878 877 1 + 740 878 879 1 + 741 895 893 1 + 742 1018 1019 1 + 743 921 920 2 + 744 897 898 1 + 745 897 891 am + 746 873 872 2 + 747 751 752 2 + 748 751 755 am + 749 870 871 1 + 750 916 915 1 + 751 726 728 ar + 752 726 727 ar + 753 898 899 1 + 754 743 744 1 + 755 743 738 am + 756 459 460 ar + 757 459 461 ar + 758 259 256 1 + 759 121 118 1 + 760 121 123 1 + 761 744 747 1 + 762 1327 1326 1 + 763 118 117 1 + 764 114 113 1 + 765 920 922 am + 766 894 893 1 + 767 872 877 am + 768 872 871 1 + 769 738 737 1 + 770 738 739 2 + 771 737 740 1 + 772 345 344 1 + 773 765 766 2 + 774 765 764 1 + 775 1015 1014 ar + 776 890 893 1 + 777 890 891 1 + 778 890 889 1 + 779 755 756 1 + 780 480 482 ar + 781 480 481 ar + 782 350 349 2 + 783 1014 1016 ar + 784 349 348 1 + 785 464 465 2 + 786 464 463 1 + 787 261 255 1 + 788 253 252 1 + 789 462 463 1 + 790 344 343 1 + 791 900 899 2 + 792 879 881 am + 793 879 880 2 + 794 883 889 am + 795 883 882 1 + 796 117 111 am + 797 915 907 am + 798 248 249 1 + 799 248 251 1 + 800 891 892 2 + 801 757 756 1 + 802 757 763 am + 803 871 874 1 + 804 899 905 am + 805 881 882 1 + 806 255 256 1 + 807 255 249 am + 808 256 257 1 + 809 463 466 1 + 810 249 250 2 + 811 1335 1334 1 + 812 482 484 ar + 813 1326 1323 1 + 814 481 483 ar + 815 1019 1020 2 + 816 1019 1024 am + 817 764 763 1 + 818 764 767 1 + 819 1356 1355 1 + 820 756 759 1 + 821 747 748 1 + 822 342 341 2 + 823 111 112 2 + 824 111 110 1 + 825 348 347 1 + 826 348 351 1 + 827 113 110 1 + 828 882 885 1 + 829 740 742 1 + 830 740 741 1 + 831 343 340 1 + 832 251 252 1 + 833 905 906 1 + 834 252 254 1 + 835 907 908 2 + 836 907 906 1 + 837 341 347 am + 838 341 340 1 + 839 110 109 1 + 840 1024 1025 1 + 841 1618 1615 1 + 842 1618 1616 1 + 843 1618 1617 1 + 844 885 886 1 + 845 759 760 1 + 846 874 876 1 + 847 874 875 1 + 848 257 262 am + 849 257 258 2 + 850 767 768 1 + 851 767 769 1 + 852 484 485 ar + 853 466 468 1 + 854 466 467 1 + 855 913 911 ar + 856 913 914 ar + 857 1334 1336 1 + 858 1334 1331 1 + 859 1605 1603 1 + 860 483 485 ar + 861 1323 1322 1 + 862 1323 1324 1 + 863 351 352 1 + 864 1330 1324 am + 865 1330 1331 1 + 866 906 909 1 + 867 911 910 ar + 868 1355 1357 1 + 869 1355 1354 1 + 870 340 339 1 + 871 1322 1320 am + 872 87 85 2 + 873 1606 1603 ar + 874 262 263 1 + 875 1324 1325 2 + 876 1331 1332 1 + 877 84 85 1 + 878 84 83 1 + 879 914 912 ar + 880 886 887 1 + 881 886 888 1 + 882 760 761 1 + 883 760 762 1 + 884 276 274 1 + 885 1603 1604 ar + 886 1030 1032 ar + 887 1030 1029 ar + 888 265 264 2 + 889 910 912 ar + 890 910 909 1 + 891 1032 1034 ar + 892 85 86 1 + 893 1025 1026 1 + 894 1025 1028 1 + 895 109 99 am + 896 1316 1317 1 + 897 1316 1315 1 + 898 83 82 1 + 899 1027 1026 2 + 900 354 352 ar + 901 354 356 ar + 902 339 333 am + 903 100 99 2 + 904 352 353 ar + 905 1354 1351 1 + 906 82 81 1 + 907 1312 1311 2 + 908 1320 1319 1 + 909 1320 1321 2 + 910 1288 1286 ar + 911 1288 1290 ar + 912 1319 1318 1 + 913 52 51 1 + 914 264 263 1 + 915 264 270 am + 916 1026 1035 am + 917 50 49 1 + 918 50 51 1 + 919 263 266 1 + 920 99 98 1 + 921 1291 1290 1 + 922 1042 1040 1 + 923 1028 1029 1 + 924 1029 1031 ar + 925 1332 1333 2 + 926 1332 1337 am + 927 1286 1285 ar + 928 80 79 2 + 929 1314 1315 1 + 930 1314 1313 1 + 931 1034 1033 ar + 932 274 275 1 + 933 274 271 1 + 934 356 357 ar + 935 81 78 1 + 936 1290 1289 ar + 937 353 355 ar + 938 266 267 1 + 939 49 48 1 + 940 1311 1318 am + 941 1311 1310 1 + 942 78 79 1 + 943 78 77 1 + 944 338 336 1 + 945 270 271 1 + 946 333 334 2 + 947 333 332 1 + 948 271 272 1 + 949 1295 1294 2 + 950 72 71 2 + 951 1351 1350 1 + 952 1351 1352 1 + 953 1337 1338 1 + 954 1040 1041 1 + 955 1040 1039 1 + 956 1035 1036 1 + 957 79 88 am + 958 267 268 1 + 959 267 269 1 + 960 1349 1347 am + 961 1350 1344 am + 962 1031 1033 ar + 963 75 74 1 + 964 48 45 1 + 965 77 71 am + 966 71 70 1 + 967 1309 1310 1 + 968 1309 1303 am + 969 357 355 ar + 970 98 97 1 + 971 98 101 1 + 972 332 335 1 + 973 332 331 1 + 974 73 74 1 + 975 73 70 1 + 976 1313 1310 1 + 977 1285 1284 1 + 978 1285 1287 ar + 979 1384 1382 1 + 980 335 336 1 + 981 1377 1375 1 + 982 1036 1039 1 + 983 1036 1037 1 + 984 1352 1353 2 + 985 1352 1358 am + 986 1289 1287 ar + 987 336 337 1 + 988 1346 1347 1 + 989 1346 1343 1 + 990 97 90 am + 991 47 46 2 + 992 76 74 1 + 993 1271 1270 1 + 994 1294 1301 am + 995 1294 1293 1 + 996 1307 1305 1 + 997 1347 1348 2 + 998 101 102 1 + 999 45 46 1 + 1000 45 44 1 + 1001 272 277 am + 1002 272 273 2 + 1003 1284 1281 1 + 1004 1302 1303 1 + 1005 1302 1301 1 + 1006 1302 1305 1 + 1007 1358 1359 1 + 1008 1261 1259 ar + 1009 1299 1298 2 + 1010 1342 1343 1 + 1011 1342 1339 am + 1012 324 323 2 + 1013 70 69 1 + 1014 88 89 1 + 1015 277 278 1 + 1016 1296 1293 1 + 1017 1296 1297 1 + 1018 21 20 1 + 1019 90 91 2 + 1020 90 89 1 + 1021 1338 1339 1 + 1022 1338 1341 1 + 1023 1344 1343 1 + 1024 1344 1345 2 + 1025 1272 1270 1 + 1026 1172 1170 am + 1027 1303 1304 2 + 1028 1292 1293 1 + 1029 1292 1282 am + 1030 46 53 am + 1031 1306 1305 1 + 1032 1306 1308 1 + 1033 331 323 am + 1034 1281 1282 1 + 1035 1281 1280 1 + 1036 1339 1340 2 + 1037 89 92 1 + 1038 1270 1267 1 + 1039 1382 1383 1 + 1040 1382 1379 1 + 1041 280 279 2 + 1042 323 322 1 + 1043 1359 1362 1 + 1044 1359 1360 1 + 1045 29 28 ar + 1046 1375 1374 1 + 1047 1375 1376 1 + 1048 1037 1043 am + 1049 1037 1038 2 + 1050 1297 1298 1 + 1051 1276 1275 2 + 1052 22 20 1 + 1053 1298 1300 am + 1054 44 41 am + 1055 1282 1283 2 + 1056 1170 1171 2 + 1057 1170 1169 1 + 1058 1259 1258 1 + 1059 1259 1260 ar + 1060 20 19 1 + 1061 1374 1371 1 + 1062 69 60 am + 1063 19 16 1 + 1064 1043 1044 1 + 1065 53 54 1 + 1066 18 17 2 + 1067 1408 1406 1 + 1068 102 104 ar + 1069 102 103 ar + 1070 278 281 1 + 1071 278 279 1 + 1072 1237 1235 am + 1073 287 288 1 + 1074 287 286 1 + 1075 279 282 am + 1076 1258 1255 1 + 1077 1280 1275 am + 1078 1049 1047 1 + 1079 42 41 2 + 1080 325 322 1 + 1081 325 326 1 + 1082 1275 1274 1 + 1083 1379 1378 1 + 1084 1379 1380 1 + 1085 54 55 1 + 1086 54 57 1 + 1087 41 40 1 + 1088 28 30 ar + 1089 28 27 1 + 1090 1378 1372 am + 1091 1190 1188 1 + 1092 56 55 2 + 1093 17 16 1 + 1094 17 23 am + 1095 1169 1166 1 + 1096 104 106 ar + 1097 322 321 1 + 1098 1267 1268 1 + 1099 1267 1266 1 + 1100 92 93 1 + 1101 61 60 2 + 1102 103 105 ar + 1103 1360 1361 2 + 1104 1360 1363 am + 1105 60 59 1 + 1106 1188 1187 1 + 1107 55 58 am + 1108 16 15 1 + 1109 1416 1414 1 + 1110 288 289 1 + 1111 24 23 1 + 1112 24 27 1 + 1113 24 25 1 + 1114 286 283 1 + 1115 289 290 1 + 1116 320 318 1 + 1117 321 315 am + 1118 43 40 1 + 1119 1047 1044 1 + 1120 1047 1048 1 + 1121 1189 1187 1 + 1122 1268 1273 am + 1123 1268 1269 2 + 1124 1273 1274 1 + 1125 1371 1372 1 + 1126 1371 1370 1 + 1127 26 25 2 + 1128 1044 1045 1 + 1129 1372 1373 2 + 1130 94 93 1 + 1131 94 95 1 + 1132 1235 1234 1 + 1133 1235 1236 2 + 1134 1156 1153 1 + 1135 282 283 1 + 1136 1046 1045 2 + 1137 1363 1364 1 + 1138 1092 1090 ar + 1139 1092 1091 ar + 1140 326 327 ar + 1141 326 328 ar + 1142 1406 1405 1 + 1143 1370 1365 am + 1144 1407 1405 1 + 1145 1274 1277 1 + 1146 283 284 1 + 1147 40 39 1 + 1148 1234 1231 1 + 1149 58 59 1 + 1150 1266 1264 am + 1151 25 31 am + 1152 1255 1254 1 + 1153 1255 1256 1 + 1154 1380 1381 2 + 1155 1380 1385 am + 1156 1063 1062 1 + 1157 1187 1184 1 + 1158 1090 1088 ar + 1159 1091 1089 ar + 1160 1414 1413 1 + 1161 1257 1256 2 + 1162 1045 1050 am + 1163 1405 1402 1 + 1164 1194 1193 2 + 1165 1249 1250 1 + 1166 1249 1246 1 + 1167 1176 1175 2 + 1168 1252 1251 ar + 1169 327 329 ar + 1170 1166 1165 1 + 1171 1166 1167 1 + 1172 106 107 ar + 1173 59 62 1 + 1174 328 330 ar + 1175 1154 1153 1 + 1176 1154 1155 2 + 1177 105 107 ar + 1178 1218 1220 ar + 1179 1218 1216 ar + 1180 1250 1251 1 + 1181 15 9 am + 1182 318 319 1 + 1183 318 317 1 + 1184 1254 1247 am + 1185 1256 1262 am + 1186 315 314 1 + 1187 315 316 2 + 1188 1184 1183 1 + 1189 1184 1185 1 + 1190 317 314 1 + 1191 39 33 am + 1192 1220 1221 ar + 1193 1214 1213 2 + 1194 1385 1386 1 + 1195 95 96 1 + 1196 1365 1364 1 + 1197 1365 1366 2 + 1198 314 313 1 + 1199 1153 1152 1 + 1200 1277 1279 1 + 1201 1277 1278 1 + 1202 1364 1367 1 + 1203 1251 1253 ar + 1204 1165 1159 am + 1205 34 33 2 + 1206 107 108 1 + 1207 1247 1248 2 + 1208 1247 1246 1 + 1209 1191 1185 am + 1210 1191 1192 1 + 1211 6 5 1 + 1212 1210 1208 ar + 1213 1167 1168 2 + 1214 1167 1173 am + 1215 62 63 1 + 1216 1089 1087 ar + 1217 1064 1062 1 + 1218 1088 1087 ar + 1219 1215 1216 1 + 1220 1215 1212 1 + 1221 1264 1265 2 + 1222 1264 1263 1 + 1223 31 32 1 + 1224 1175 1183 am + 1225 1175 1174 1 + 1226 33 32 1 + 1227 329 330 ar + 1228 307 306 2 + 1229 1062 1061 1 + 1230 1198 1200 ar + 1231 1198 1196 ar + 1232 1216 1217 ar + 1233 1231 1230 1 + 1234 1231 1232 1 + 1235 284 291 am + 1236 284 285 2 + 1237 1367 1369 1 + 1238 1367 1368 1 + 1239 1050 1051 1 + 1240 1050 1056 1 + 1241 1193 1192 1 + 1242 1193 1202 am + 1243 10 9 2 + 1244 1173 1174 1 + 1245 1262 1263 1 + 1246 1246 1245 1 + 1247 1195 1192 1 + 1248 1195 1196 1 + 1249 9 8 1 + 1250 1230 1225 am + 1251 1185 1186 2 + 1252 1087 1086 1 + 1253 1200 1201 ar + 1254 1413 1415 1 + 1255 1413 1410 1 + 1256 1211 1212 1 + 1257 1211 1204 am + 1258 1061 1058 1 + 1259 1157 1158 1 + 1260 1402 1401 1 + 1261 1402 1403 1 + 1262 1213 1212 1 + 1263 1213 1223 am + 1264 1159 1160 2 + 1265 1159 1158 1 + 1266 1152 1146 am + 1267 1221 1222 1 + 1268 1221 1219 ar + 1269 1196 1197 ar + 1270 291 292 1 + 1271 32 35 1 + 1272 1233 1232 2 + 1273 1058 1057 1 + 1274 1058 1059 1 + 1275 1208 1209 ar + 1276 1208 1207 1 + 1277 313 306 am + 1278 1057 1052 am + 1279 1051 1052 1 + 1280 1051 1054 1 + 1281 14 13 1 + 1282 1386 1389 1 + 1283 1386 1387 1 + 1284 1174 1177 1 + 1285 1401 1392 am + 1286 1203 1202 1 + 1287 1203 1204 1 + 1288 1203 1206 1 + 1289 306 305 1 + 1290 1409 1403 am + 1291 1409 1410 1 + 1292 1232 1238 am + 1293 1052 1053 2 + 1294 1403 1404 2 + 1295 1056 1055 1 + 1296 1245 1240 am + 1297 1158 1161 1 + 1298 12 13 1 + 1299 12 11 1 + 1300 5 2 1 + 1301 63 64 1 + 1302 1201 1199 ar + 1303 1217 1219 ar + 1304 1410 1411 1 + 1305 1204 1205 2 + 1306 1225 1224 1 + 1307 1225 1226 2 + 1308 1086 1083 1 + 1309 1224 1223 1 + 1310 1224 1227 1 + 1311 1141 1143 ar + 1312 1141 1139 ar + 1313 1197 1199 ar + 1314 298 297 ar + 1315 1177 1178 1 + 1316 4 3 2 + 1317 8 7 1 + 1318 8 11 1 + 1319 1146 1147 2 + 1320 1146 1145 1 + 1321 1390 1387 am + 1322 1390 1391 1 + 1323 1206 1207 1 + 1324 1143 1142 ar + 1325 1387 1388 2 + 1326 296 297 1 + 1327 296 295 1 + 1328 3 7 am + 1329 3 2 1 + 1330 1137 1136 2 + 1331 1079 1077 ar + 1332 1079 1080 ar + 1333 1238 1244 1 + 1334 1238 1239 1 + 1335 292 295 1 + 1336 292 293 1 + 1337 35 36 1 + 1338 1055 1054 1 + 1339 1077 1075 ar + 1340 1059 1060 2 + 1341 1059 1065 am + 1342 2 1 1 + 1343 1392 1391 1 + 1344 1392 1393 2 + 1345 64 65 1 + 1346 1240 1241 2 + 1347 1240 1239 1 + 1348 297 299 ar + 1349 304 305 1 + 1350 304 302 am + 1351 305 308 1 + 1352 1229 1227 1 + 1353 300 293 am + 1354 300 301 1 + 1355 1244 1243 1 + 1356 1394 1391 1 + 1357 1394 1395 1 + 1358 1139 1138 1 + 1359 1139 1140 ar + 1360 1227 1228 1 + 1361 1161 1162 1 + 1362 1161 1163 1 + 1363 1081 1080 1 + 1364 1178 1180 ar + 1365 1178 1179 ar + 1366 37 36 ar + 1367 1145 1144 1 + 1368 1145 1148 1 + 1369 1397 1395 ar + 1370 1397 1399 ar + 1371 1411 1412 2 + 1372 1411 1417 am + 1373 1080 1078 ar + 1374 1083 1082 1 + 1375 1083 1084 1 + 1376 1164 1162 1 + 1377 1138 1135 1 + 1378 1136 1144 am + 1379 1136 1135 1 + 1380 1180 1182 ar + 1381 1239 1242 1 + 1382 293 294 2 + 1383 36 38 ar + 1384 1075 1074 1 + 1385 1075 1076 ar + 1386 1142 1140 ar + 1387 1395 1396 ar + 1388 302 301 1 + 1389 302 303 2 + 1390 1082 1072 am + 1391 1074 1071 1 + 1392 308 309 1 + 1393 1065 1066 1 + 1394 1399 1400 ar + 1395 1243 1242 1 + 1396 1417 1418 1 + 1397 65 66 1 + 1398 1135 1134 1 + 1399 1179 1181 ar + 1400 1078 1076 ar + 1401 1134 1129 am + 1402 1148 1149 1 + 1403 1121 1120 2 + 1404 1085 1084 2 + 1405 1084 1093 am + 1406 1072 1071 1 + 1407 1072 1073 2 + 1408 1422 1424 1 + 1409 1422 1423 1 + 1410 1422 1421 1 + 1411 1182 1181 ar + 1412 312 311 1 + 1413 1070 1071 1 + 1414 1070 1067 am + 1415 67 66 2 + 1416 1396 1398 ar + 1417 1150 1149 ar + 1418 1115 1116 1 + 1419 1115 1112 1 + 1420 1433 1431 ar + 1421 1400 1398 ar + 1422 66 68 1 + 1423 1132 1131 1 + 1424 1066 1067 1 + 1425 1066 1069 1 + 1426 1149 1151 ar + 1427 309 310 1 + 1428 1116 1117 1 + 1429 1418 1421 1 + 1430 1418 1419 1 + 1431 1128 1129 1 + 1432 1128 1131 1 + 1433 1128 1127 1 + 1434 1067 1068 2 + 1435 1129 1130 2 + 1436 1093 1094 1 + 1437 1431 1432 ar + 1438 1431 1430 1 + 1439 311 310 1 + 1440 1451 1450 1 + 1441 1120 1127 am + 1442 1120 1119 1 + 1443 1112 1113 1 + 1444 1112 1111 1 + 1445 1131 1133 1 + 1446 1126 1124 am + 1447 1430 1429 1 + 1448 1100 1098 1 + 1449 1118 1119 1 + 1450 1118 1113 am + 1451 1425 1419 am + 1452 1425 1426 1 + 1453 1117 1111 1 + 1454 1122 1119 1 + 1455 1122 1123 1 + 1456 1419 1420 2 + 1457 1098 1099 1 + 1458 1098 1097 1 + 1459 1113 1114 2 + 1460 1094 1097 1 + 1461 1094 1095 1 + 1462 1450 1449 1 + 1463 1429 1426 1 + 1464 1111 1103 am + 1465 1124 1123 1 + 1466 1124 1125 2 + 1467 1449 1448 1 + 1468 1426 1427 1 + 1469 1428 1427 2 + 1470 1101 1095 am + 1471 1101 1102 1 + 1472 1095 1096 2 + 1473 1103 1104 2 + 1474 1103 1102 1 + 1475 1448 1447 1 + 1476 1427 1434 am + 1477 1102 1105 1 + 1478 1447 1444 1 + 1479 1434 1435 1 + 1480 1437 1436 2 + 1481 1105 1106 1 + 1482 1438 1435 1 + 1483 1438 1439 1 + 1484 1436 1435 1 + 1485 1436 1443 am + 1486 1440 1439 1 + 1487 1440 1441 1 + 1488 1444 1443 1 + 1489 1444 1445 1 + 1490 1106 1108 ar + 1491 1106 1107 ar + 1492 1108 1110 ar + 1493 1442 1441 1 + 1494 1107 1109 ar + 1495 1458 1452 1 + 1496 1458 1457 1 + 1497 1445 1452 am + 1498 1445 1446 2 + 1499 1110 1109 ar + 1500 1455 1454 2 + 1501 1452 1453 1 + 1502 1457 1456 1 + 1503 1454 1453 1 + 1504 1454 1459 am + 1505 1453 1456 1 + 1506 1462 1461 2 + 1507 1459 1460 1 + 1508 1460 1461 1 + 1509 1460 1463 1 + 1510 1465 1463 1 + 1511 1463 1464 1 diff --git a/src/nextflow/docking/.gitignore b/src/nextflow/docking/.gitignore new file mode 100644 index 0000000..872aa27 --- /dev/null +++ b/src/nextflow/docking/.gitignore @@ -0,0 +1 @@ +results \ No newline at end of file diff --git a/src/nextflow/docking/rdock-filter.nsd.config b/src/nextflow/docking/rdock-filter.nsd.config new file mode 100644 index 0000000..33dc65f --- /dev/null +++ b/src/nextflow/docking/rdock-filter.nsd.config @@ -0,0 +1 @@ +// Intentionally Empty \ No newline at end of file diff --git a/src/nextflow/docking/rdock-filter.nsd.nf b/src/nextflow/docking/rdock-filter.nsd.nf new file mode 100644 index 0000000..61535ec --- /dev/null +++ b/src/nextflow/docking/rdock-filter.nsd.nf @@ -0,0 +1,180 @@ +#!/usr/bin/env nextflow + +/* Squonk Nextflow pipline that runs Docking using rDock, filtering the poses relative to the score from docking the +* reference ligand. +* +* To test this manually run something like this: +* nextflow -c src/nextflow/nextflow-docker.config run src/nextflow/docking/rdock-filter.nsd.nf --ligands data/nudt7/ligands.data.gz --ligand data/nudt7/ligand.mol --receptor data/nudt7/receptor.mol2 --num_dockings 5 -with-docker informaticsmatters/rdkit_pipelines +*/ + +params.ligand = "$baseDir/ligand.mol" +params.ligands = "$baseDir/ligands.data.gz" +params.receptor = "$baseDir/receptor.mol2" +params.chunk = 25 +params.num_dockings = 25 +params.top = 1 +params.score = null +params.nscore = null +params.limit = 0 +params.digits = 4 +params.threshold = 0.0 +params.field = 'SCORE.norm' + +ligand = file(params.ligand) +ligands = file(params.ligands) +receptor = file(params.receptor) + +process create_cavity { + + container 'informaticsmatters/rdock-mini:latest' + beforeScript 'chmod g+w .' + + input: + file ligand + file receptor + + output: + file 'receptor.prm' into prmfile + file 'receptor.as' into asfile + + """ + cat << EOF > receptor.prm +RBT_PARAMETER_FILE_V1.00 +RECEPTOR_FILE $receptor +RECEPTOR_FLEX 3.0 +SECTION MAPPER + SITE_MAPPER RbtLigandSiteMapper + REF_MOL $ligand + RADIUS 3.0 + SMALL_SPHERE 1.0 + MIN_VOLUME 100 + MAX_CAVITIES 1 + VOL_INCR 0.0 + GRIDSTEP 0.5 +END_SECTION +SECTION CAVITY + SCORING_FUNCTION RbtCavityGridSF + WEIGHT 1.0 +END_SECTION +EOF + +rbcavity -was -d -r receptor.prm > rbcavity.log + """ +} + +/* Docks the reference ligand +*/ +process dock_reference_ligand { + + container 'informaticsmatters/rdock-mini:latest' + beforeScript 'chmod g+w .' + + publishDir "$baseDir/results", mode: 'copy' + + input: + file receptor + file 'receptor.as' from asfile + file 'receptor.prm' from prmfile + file ligand + + output: + file 'best_ligand.sdf' into best_ligand + + """ + rbdock -i ligand.mol -r receptor.prm -p dock.prm -n $params.num_dockings -o docked_ligand > docked_ligand_out.log + sdsort -n -s -fSCORE docked_ligand.sd | sdfilter -f'\$_COUNT <= 1' > best_ligand.sdf + """ +} + +/* Splits the input into multiple files of ${params.chunk} records. +*/ +process splitter { + + //beforeScript 'chmod g+w .' + container 'informaticsmatters/rdkit_pipelines:latest' + + input: + file ligands + + output: + file 'ligands_part*.sdf' into ligands_parts mode flatten + file 'ligands_part_metrics.txt' into splitter_metrics + + """ + python -m pipelines_utils_rdkit.filter -i $ligands -c $params.chunk -l $params.limit -d $params.digits -o ligands_part -of sdf --no-gzip --meta + """ +} + +/* Docks each file from the ligands_parts channel sending each resulting SD file to the results channel +*/ +process dock_ligands { + + container 'informaticsmatters/rdock-mini:latest' + // change permissions on the work dir so that the rdock user in the container + // can write to the directory that is owned by root + beforeScript 'chmod g+w .' + + input: + file part from ligands_parts + file receptor + file 'receptor.as' from asfile + file 'receptor.prm' from prmfile + + output: + file 'docked_part*.sd' into docked_parts + + """ + rbdock -i $part -r receptor.prm -p dock.prm -n $params.num_dockings -o ${part.name.replace('ligands', 'docked')[0..-5]} > docked_out.log + """ +} + +/* Filter, combine and publish the results. +* Poses are only included if they are within ${params.threshold} of the best score obtained from docking the +* target ligand into the same receptor (output of the dock_ligand process). +*/ +process combine_and_filter { + + container 'informaticsmatters/rdock-mini:latest' + beforeScript 'chmod g+w .' + + input: + file parts from docked_parts.collect() + file best from best_ligand + + output: + file 'rdock_results.sdf' into results + + """ + FSCORE=\$(sdreport -nh -t${params.field} best_ligand.sdf | cut -f 2 | awk '{\$1=\$1};1') + ASCORE=\$(awk "BEGIN {print \$FSCORE + ${params.threshold}}") + echo "Processing $parts with normalised score filter of \$ASCORE" + sdsort -n -s -f${params.field} docked_part*.sd | sdfilter -f"\\\$${params.field} < \$ASCORE" | sdfilter -f'\$_COUNT <= ${params.top}' > rdock_results.sdf + """ +} + +process results { + + beforeScript 'chmod g+w .' + container 'informaticsmatters/rdkit_pipelines:latest' + beforeScript 'chmod g+w .' + + publishDir "$baseDir/results", mode: 'copy' + + input: + file 'results.sdf' from results + file 'splitter_metrics.txt' from splitter_metrics + + output: + file 'output.data.gz' + file 'output.metadata' + file 'output_metrics.txt' + + """ + python -m pipelines_utils_rdkit.filter -i results.sdf -of json -o output --meta + mv output_metrics.txt old_metrics.txt + echo -n 'DockingRDock=' >> output_metrics.txt + echo \$((`grep '__InputCount__' splitter_metrics.txt | cut -d '=' -f 2` * ${params.num_dockings})) >> output_metrics.txt + grep '__InputCount__' splitter_metrics.txt >> output_metrics.txt + grep '__OutputCount__' old_metrics.txt >> output_metrics.txt + """ +} diff --git a/src/nextflow/nextflow-docker.config b/src/nextflow/nextflow-docker.config new file mode 100644 index 0000000..4189f1d --- /dev/null +++ b/src/nextflow/nextflow-docker.config @@ -0,0 +1,4 @@ +docker.enabled = true +docker.mountFlags = 'z' +docker.runOptions = '-u $(id -u):$(id -g)' +process.container = 'busybox'