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Conformers: ABBIImiBZICOPNSYNN
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Solution structure of a ultra-high affinity macrocycle bound to HIV-1 TAR RNA

Results of the assignment of 280 detected steps in 10 model(s), can be also downloaded as csv or json file. Average confal 0, percentile 0.

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Click a row in table or a step in viewer for analysis of results. Click column headers to sort data.
Define restraints for steps within Å cartesian RMSD, global sigma scaling factor or use per step sigma scaling.
step numberStep nameCANANtCconfalrmsd
0016d2u-m10_B_G17_G18AAAAA00990.19 AA00
0026d2u-m1_B_G17_G18AAAAA00990.19 AA00
0036d2u-m2_B_G17_G18AAAAA00990.19 AA00
0046d2u-m3_B_G17_G18AAAAA00990.18 AA00
0056d2u-m4_B_G17_G18AAAAA00990.20 AA00
0066d2u-m5_B_G17_G18AAAAA00990.20 AA00
0076d2u-m6_B_G17_G18AAAAA00990.20 AA00
0086d2u-m7_B_G17_G18AAAAA00990.20 AA00
0096d2u-m8_B_G17_G18AAAAA00990.18 AA00
0106d2u-m9_B_G17_G18AAAAA00990.20 AA00
0116d2u-m10_B_G18_C19AAAAA00990.22 AA00
0126d2u-m1_B_G18_C19AAAAA00990.22 AA00
0136d2u-m2_B_G18_C19AAAAA00990.23 AA00
0146d2u-m3_B_G18_C19AAAAA00990.22 AA00
0156d2u-m4_B_G18_C19AAAAA00990.23 AA00
0166d2u-m5_B_G18_C19AAAAA00990.22 AA00
0176d2u-m6_B_G18_C19AAAAA00990.23 AA00
0186d2u-m7_B_G18_C19AAAAA00990.23 AA00
0196d2u-m8_B_G18_C19AAAAA00990.21 AA00
0206d2u-m9_B_G18_C19AAAAA00990.23 AA00
0216d2u-m10_B_C19_A20AAAAA00990.24 AA00
0226d2u-m1_B_C19_A20AAAAA00990.24 AA00
0236d2u-m2_B_C19_A20AAAAA00990.24 AA00
0246d2u-m3_B_C19_A20AAAAA00990.24 AA00
0256d2u-m4_B_C19_A20AAAAA00990.24 AA00
0266d2u-m5_B_C19_A20AAAAA00990.24 AA00
0276d2u-m6_B_C19_A20AAAAA00990.25 AA00
0286d2u-m7_B_C19_A20AAAAA00990.25 AA00
0296d2u-m8_B_C19_A20AAAAA00990.23 AA00
0306d2u-m9_B_C19_A20AAAAA00990.25 AA00
0316d2u-m10_B_A20_G21AAAAA00960.22 AA00
0326d2u-m1_B_A20_G21AAAAA00960.21 AA00
0336d2u-m2_B_A20_G21AAAAA00970.21 AA00
0346d2u-m3_B_A20_G21AAAAA00960.22 AA00
0356d2u-m4_B_A20_G21AAAAA00970.21 AA00
0366d2u-m5_B_A20_G21AAAAA00970.22 AA00
0376d2u-m6_B_A20_G21AAAAA00970.22 AA00
0386d2u-m7_B_A20_G21AAAAA00960.23 AA00
0396d2u-m8_B_A20_G21AAAAA00960.21 AA00
0406d2u-m9_B_A20_G21AAAAA00970.22 AA00
0416d2u-m10_B_G21_A22AAAAA00970.32 AA00
0426d2u-m1_B_G21_A22AAAAA00980.29 AA00
0436d2u-m2_B_G21_A22AAAAA00980.28 AA00
0446d2u-m3_B_G21_A22AAAAA00980.29 AA00
0456d2u-m4_B_G21_A22AAAAA00970.29 AA00
0466d2u-m5_B_G21_A22AAAAA00980.29 AA00
0476d2u-m6_B_G21_A22AAAAA00970.29 AA00
0486d2u-m7_B_G21_A22AAAAA00970.30 AA00
0496d2u-m8_B_G21_A22AAAAA00980.31 AA00
0506d2u-m9_B_G21_A22AAAAA00970.32 AA00
0516d2u-m10_B_A22_U23NANNANT00.70 IC07
0526d2u-m1_B_A22_U23AAuAA12470.54 AA12
0536d2u-m2_B_A22_U23NANNANT00.52 IC02
0546d2u-m3_B_A22_U23AAuAA12510.54 AA12
0556d2u-m4_B_A22_U23NANNANT00.67 AB04
0566d2u-m5_B_A22_U23AAuAA12430.54 AA12
0576d2u-m6_B_A22_U23AAuAA12590.49 AA12
0586d2u-m7_B_A22_U23AAuAA12580.49 AA12
0596d2u-m8_B_A22_U23NANNANT00.80 IC04
0606d2u-m9_B_A22_U23NANNANT00.65 IC07
0616d2u-m10_B_U23_C24NANNANT01.34 IC02
0626d2u-m1_B_U23_C24NANNANT01.65 IC04
0636d2u-m2_B_U23_C24NANNANT01.67 OP20
0646d2u-m3_B_U23_C24NANNANT00.94 OP30
0656d2u-m4_B_U23_C24NANNANT01.29 IC02
0666d2u-m5_B_U23_C24NANNANT01.42 IC02
0676d2u-m6_B_U23_C24NANNANT01.73 OP07
0686d2u-m7_B_U23_C24NANNANT01.06 OP30
0696d2u-m8_B_U23_C24NANNANT01.63 IC04
0706d2u-m9_B_U23_C24NANNANT00.69 OP30
0716d2u-m10_B_C24_U25NANNANT00.78 OP1S
0726d2u-m1_B_C24_U25NANNANT01.59 OP10
0736d2u-m2_B_C24_U25NANNANT01.01 OP01
0746d2u-m3_B_C24_U25NANNANT02.03 AB2S
0756d2u-m4_B_C24_U25NANNANT01.58 OP15
0766d2u-m5_B_C24_U25NANNANT00.96 OP1S
0776d2u-m6_B_C24_U25NANNANT00.71 ZZ2S
0786d2u-m7_B_C24_U25NANNANT00.61 OP1S
0796d2u-m8_B_C24_U25NANNANT00.90 ZZ02
0806d2u-m9_B_C24_U25NANNANT01.98 AB2S
0816d2u-m10_B_U25_G26NANNANT01.86 ZZS1
0826d2u-m1_B_U25_G26NANNANT00.82 OP04
0836d2u-m2_B_U25_G26NANNANT01.84 ZZS1
0846d2u-m3_B_U25_G26NANNANT00.75 OP04
0856d2u-m4_B_U25_G26NANNANT01.85 ZZS1
0866d2u-m5_B_U25_G26NANNANT01.85 ZZS1
0876d2u-m6_B_U25_G26NANNANT01.87 ZZS1
0886d2u-m7_B_U25_G26NANNANT01.85 ZZS1
0896d2u-m8_B_U25_G26NANNANT00.88 OP04
0906d2u-m9_B_U25_G26NANNANT01.90 ZZS1
0916d2u-m10_B_G26_A27AAAAA00650.34 AA00
0926d2u-m1_B_G26_A27AAAAA00650.33 AA00
0936d2u-m2_B_G26_A27AAAAA00930.29 AA00
0946d2u-m3_B_G26_A27AAAAA00740.32 AA00
0956d2u-m4_B_G26_A27AAAAA00810.32 AA00
0966d2u-m5_B_G26_A27AAAAA00690.32 AA00
0976d2u-m6_B_G26_A27AAAAA00700.32 AA00
0986d2u-m7_B_G26_A27AAAAA00730.32 AA00
0996d2u-m8_B_G26_A27AAAAA00860.28 AA00
1006d2u-m9_B_G26_A27AAAAA00670.33 AA00
1016d2u-m10_B_A27_G28AAAAA00910.26 AA00
1026d2u-m1_B_A27_G28AAAAA00880.28 AA00
1036d2u-m2_B_A27_G28AAAAA00910.27 AA00
1046d2u-m3_B_A27_G28AAAAA00870.28 AA00
1056d2u-m4_B_A27_G28AAAAA00910.28 AA00
1066d2u-m5_B_A27_G28AAAAA00890.27 AA00
1076d2u-m6_B_A27_G28AAAAA00900.28 AA00
1086d2u-m7_B_A27_G28AAAAA00880.30 AA00
1096d2u-m8_B_A27_G28AAAAA00920.24 AA00
1106d2u-m9_B_A27_G28AAAAA00880.28 AA00
1116d2u-m10_B_G28_C29AAAAA00960.33 AA00
1126d2u-m1_B_G28_C29AAAAA00980.31 AA00
1136d2u-m2_B_G28_C29AAAAA00950.32 AA00
1146d2u-m3_B_G28_C29AAAAA00970.34 AA00
1156d2u-m4_B_G28_C29AAAAA00940.34 AA00
1166d2u-m5_B_G28_C29AAAAA00970.32 AA00
1176d2u-m6_B_G28_C29AAAAA00980.33 AA00
1186d2u-m7_B_G28_C29AAAAA00970.33 AA00
1196d2u-m8_B_G28_C29AAAAA00930.31 AA00
1206d2u-m9_B_G28_C29AAAAA00970.33 AA00
1216d2u-m10_B_C29_C30AAAAA00240.53 AA00
1226d2u-m1_B_C29_C30AAAAA00860.34 AA00
1236d2u-m2_B_C29_C30A-BAB01200.36 AB01
1246d2u-m3_B_C29_C30AAAAA0090.61 AA00
1256d2u-m4_B_C29_C30AAAAA00130.55 AA00
1266d2u-m5_B_C29_C30NANNANT00.53 AB04
1276d2u-m6_B_C29_C30AAAAA00100.56 AA00
1286d2u-m7_B_C29_C30AAAAA00160.55 AA00
1296d2u-m8_B_C29_C30A-BAB01450.34 AB01
1306d2u-m9_B_C29_C30AAuAA1270.78 AA12
1316d2u-m10_B_C30_U31A-BAB05850.33 AB05
1326d2u-m1_B_C30_U31NANNANT00.41 AA01
1336d2u-m2_B_C30_U31NANNANT00.93 BB00
1346d2u-m3_B_C30_U31A-BAB05470.51 AB05
1356d2u-m4_B_C30_U31A-BAB05220.72 AB05
1366d2u-m5_B_C30_U31NANNANT00.98 OP04
1376d2u-m6_B_C30_U31NANNANT00.57 AB03
1386d2u-m7_B_C30_U31A-BAB01350.30 AB01
1396d2u-m8_B_C30_U31NANNANT01.06 IC06
1406d2u-m9_B_C30_U31OPNOP04390.42 OP04
1416d2u-m10_B_U31_G32NANNANT00.77 OP24
1426d2u-m1_B_U31_G32NANNANT01.03 OP09
1436d2u-m2_B_U31_G32NANNANT01.20 BB00
1446d2u-m3_B_U31_G32NANNANT01.27 OP22
1456d2u-m4_B_U31_G32NANNANT00.86 OP22
1466d2u-m5_B_U31_G32NANNANT01.10 IC04
1476d2u-m6_B_U31_G32NANNANT00.93 OP09
1486d2u-m7_B_U31_G32NANNANT00.82 OP09
1496d2u-m8_B_U31_G32NANNANT00.98 BB07
1506d2u-m9_B_U31_G32A-BAB05840.23 AB05
1516d2u-m10_B_G32_G33BBwBB16180.94 BB16
1526d2u-m1_B_G32_G33NANNANT00.97 OP12
1536d2u-m2_B_G32_G33NANNANT00.77 OP20
1546d2u-m3_B_G32_G33NANNANT00.68 OP22
1556d2u-m4_B_G32_G33BBBBB00880.21 BB00
1566d2u-m5_B_G32_G33NANNANT01.41 BB04
1576d2u-m6_B_G32_G33NANNANT00.95 OP04
1586d2u-m7_B_G32_G33NANNANT01.56 OP17
1596d2u-m8_B_G32_G33NANNANT01.55 BB04
1606d2u-m9_B_G32_G33NANNANT00.90 OP04
1616d2u-m10_B_G33_G34NANNANT00.74 OP04
1626d2u-m1_B_G33_G34NANNANT00.57 OP22
1636d2u-m2_B_G33_G34NANNANT00.83 IC06
1646d2u-m3_B_G33_G34NANNANT00.80 OP04
1656d2u-m4_B_G33_G34NANNANT01.46 BB1S
1666d2u-m5_B_G33_G34BBBBB00720.24 BB00
1676d2u-m6_B_G33_G34NANNANT00.80 OP04
1686d2u-m7_B_G33_G34NANNANT00.83 OP04
1696d2u-m8_B_G33_G34BBBBB00520.32 BB00
1706d2u-m9_B_G33_G34NANNANT02.59 AB1S
1716d2u-m10_B_G34_A35NANNANT01.08 OP22
1726d2u-m1_B_G34_A35NANNANT01.61 OP24
1736d2u-m2_B_G34_A35NANNANT00.92 OP13
1746d2u-m3_B_G34_A35NANNANT00.81 OP23
1756d2u-m4_B_G34_A35NANNANT00.79 OP23
1766d2u-m5_B_G34_A35NANNANT01.55 BB12
1776d2u-m6_B_G34_A35NANNANT01.40 OP08
1786d2u-m7_B_G34_A35NANNANT01.44 OP08
1796d2u-m8_B_G34_A35NANNANT00.95 OP13
1806d2u-m9_B_G34_A35NANNANT00.73 OP23
1816d2u-m10_B_A35_G36NANNANT01.24 AA13
1826d2u-m1_B_A35_G36NANNANT01.87 OPS1
1836d2u-m2_B_A35_G36NANNANT00.93 OP11
1846d2u-m3_B_A35_G36NANNANT00.85 OP07
1856d2u-m4_B_A35_G36NANNANT00.89 OP07
1866d2u-m5_B_A35_G36NANNANT00.87 OP07
1876d2u-m6_B_A35_G36NANNANT00.84 OP07
1886d2u-m7_B_A35_G36NANNANT00.85 OP07
1896d2u-m8_B_A35_G36NANNANT00.85 OP11
1906d2u-m9_B_A35_G36NANNANT00.84 OP07
1916d2u-m10_B_G36_C37AAAAA00920.27 AA00
1926d2u-m1_B_G36_C37AAAAA00940.27 AA00
1936d2u-m2_B_G36_C37NANNANT00.38 AA04
1946d2u-m3_B_G36_C37AAAAA00940.28 AA00
1956d2u-m4_B_G36_C37AAAAA00910.28 AA00
1966d2u-m5_B_G36_C37AAAAA00930.29 AA00
1976d2u-m6_B_G36_C37AAAAA00940.28 AA00
1986d2u-m7_B_G36_C37AAAAA00930.28 AA00
1996d2u-m8_B_G36_C37NANNANT00.34 AA04
2006d2u-m9_B_G36_C37AAAAA00890.29 AA00
2016d2u-m10_B_C37_U38AAAAA00960.27 AA00
2026d2u-m1_B_C37_U38AAAAA00940.29 AA00
2036d2u-m2_B_C37_U38AAAAA00920.27 AA00
2046d2u-m3_B_C37_U38AAAAA00950.27 AA00
2056d2u-m4_B_C37_U38AAAAA00950.27 AA00
2066d2u-m5_B_C37_U38AAAAA00970.29 AA00
2076d2u-m6_B_C37_U38AAAAA00960.28 AA00
2086d2u-m7_B_C37_U38AAAAA00950.28 AA00
2096d2u-m8_B_C37_U38AAAAA00910.25 AA00
2106d2u-m9_B_C37_U38AAAAA00950.28 AA00
2116d2u-m10_B_U38_C39AAAAA00960.30 AA00
2126d2u-m1_B_U38_C39AAAAA00970.31 AA00
2136d2u-m2_B_U38_C39AAAAA00820.34 AA00
2146d2u-m3_B_U38_C39AAAAA00940.31 AA00
2156d2u-m4_B_U38_C39AAAAA00960.31 AA00
2166d2u-m5_B_U38_C39AAAAA00960.30 AA00
2176d2u-m6_B_U38_C39AAAAA00940.31 AA00
2186d2u-m7_B_U38_C39AAAAA00930.32 AA00
2196d2u-m8_B_U38_C39AAAAA00830.32 AA00
2206d2u-m9_B_U38_C39AAAAA00950.30 AA00
2216d2u-m10_B_C39_U40AAAAA00790.34 AA00
2226d2u-m1_B_C39_U40AAAAA00640.36 AA00
2236d2u-m2_B_C39_U40AAAAA00660.37 AA00
2246d2u-m3_B_C39_U40AAAAA00650.35 AA00
2256d2u-m4_B_C39_U40AAAAA00680.38 AA00
2266d2u-m5_B_C39_U40AAAAA00690.37 AA00
2276d2u-m6_B_C39_U40AAAAA00670.37 AA00
2286d2u-m7_B_C39_U40AAAAA00650.38 AA00
2296d2u-m8_B_C39_U40AAAAA00740.36 AA00
2306d2u-m9_B_C39_U40AAAAA00830.36 AA00
2316d2u-m10_B_U40_C41AAAAA00990.21 AA00
2326d2u-m1_B_U40_C41AAAAA00990.21 AA00
2336d2u-m2_B_U40_C41AAAAA00990.21 AA00
2346d2u-m3_B_U40_C41AAAAA00990.20 AA00
2356d2u-m4_B_U40_C41AAAAA00990.22 AA00
2366d2u-m5_B_U40_C41AAAAA00990.21 AA00
2376d2u-m6_B_U40_C41AAAAA00990.22 AA00
2386d2u-m7_B_U40_C41AAAAA00990.22 AA00
2396d2u-m8_B_U40_C41AAAAA00990.20 AA00
2406d2u-m9_B_U40_C41AAAAA00990.22 AA00
2416d2u-m10_B_C41_U42AAAAA00980.24 AA00
2426d2u-m1_B_C41_U42AAAAA00990.23 AA00
2436d2u-m2_B_C41_U42AAAAA00990.24 AA00
2446d2u-m3_B_C41_U42AAAAA00990.23 AA00
2456d2u-m4_B_C41_U42AAAAA00990.24 AA00
2466d2u-m5_B_C41_U42AAAAA00990.23 AA00
2476d2u-m6_B_C41_U42AAAAA00990.25 AA00
2486d2u-m7_B_C41_U42AAAAA00980.25 AA00
2496d2u-m8_B_C41_U42AAAAA00990.23 AA00
2506d2u-m9_B_C41_U42AAAAA00980.25 AA00
2516d2u-m10_B_U42_G43AAAAA00980.23 AA00
2526d2u-m1_B_U42_G43AAAAA00980.22 AA00
2536d2u-m2_B_U42_G43AAAAA00980.23 AA00
2546d2u-m3_B_U42_G43AAAAA00980.22 AA00
2556d2u-m4_B_U42_G43AAAAA00980.23 AA00
2566d2u-m5_B_U42_G43AAAAA00980.23 AA00
2576d2u-m6_B_U42_G43AAAAA00980.24 AA00
2586d2u-m7_B_U42_G43AAAAA00980.24 AA00
2596d2u-m8_B_U42_G43AAAAA00980.22 AA00
2606d2u-m9_B_U42_G43AAAAA00980.24 AA00
2616d2u-m10_B_G43_C44AAAAA00990.23 AA00
2626d2u-m1_B_G43_C44AAAAA00990.23 AA00
2636d2u-m2_B_G43_C44AAAAA00990.23 AA00
2646d2u-m3_B_G43_C44AAAAA00990.23 AA00
2656d2u-m4_B_G43_C44AAAAA00990.23 AA00
2666d2u-m5_B_G43_C44AAAAA00990.24 AA00
2676d2u-m6_B_G43_C44AAAAA00990.24 AA00
2686d2u-m7_B_G43_C44AAAAA00990.24 AA00
2696d2u-m8_B_G43_C44AAAAA00990.23 AA00
2706d2u-m9_B_G43_C44AAAAA00990.24 AA00
2716d2u-m10_B_C44_C45AAAAA00960.27 AA00
2726d2u-m1_B_C44_C45AAAAA00960.27 AA00
2736d2u-m2_B_C44_C45AAAAA00960.28 AA00
2746d2u-m3_B_C44_C45AAAAA00960.27 AA00
2756d2u-m4_B_C44_C45AAAAA00970.27 AA00
2766d2u-m5_B_C44_C45AAAAA00960.27 AA00
2776d2u-m6_B_C44_C45AAAAA00960.28 AA00
2786d2u-m7_B_C44_C45AAAAA00960.28 AA00
2796d2u-m8_B_C44_C45AAAAA00960.27 AA00
2806d2u-m9_B_C44_C45AAAAA00960.27 AA00

Steps with non-standard or missing atoms have not been assigned, description of conformers is defined in the table.
Definition of torsion angles
step:
Table of conformers

δ1ε1ζ1α2β2γ2δ2χ1χ2μNNCC
step_torsions
ntC_average
Δ torsions
torsion scores

commentsstep confal = NaN
cartesian RMSD = NaN Å
pseudorotation: NA
details: NA
Similarity of step to class averages

Download

Results as csv or json file.
Best NtC fitted to input structure.

Restraints

Restraints file for REFMAC (steps with RMSD <= 0.5Å)
Commands file for MMB (steps with RMSD <= 0.5Å)
Restraints file for Phenix (steps with RMSD <= 0.5Å) [?]

Definitions

Average parameters (csv), esd values (csv), and Cartesian coordinates of conformers.

Download the papers

Description of DNATCO server:
Černý et al., Nucleic Acids Research, 44, W284 (2016).
Definition of conformers:
Schneider et al., Acta Cryst D, 74, 52-64 (2018).
Example of application:
Schneider et al., Genes, 8(10), 278, (2017).

Browse conformers

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