Table 1 Time averaged \({\chi }_{{{{{{\rm{SAXS}}}}}}}^{2}\), \({R}_{{{{{{\rm{g}}}}}},{{{{{\rm{SAXS}}}}}}}\), \({\chi }_{{{{{{\rm{SANS}}}}}}}^{2}\), and \({R}_{{{{{{\rm{g}}}}}},{{{{{\rm{SANS}}}}}}}\) of 100 ns MD simulated models.

Model	\({\chi }_{{{{{{\rm{SAXS}}}}}}}^{2}\)	\({R}_{{{{{{\rm{g}}}}}},{{{{{\rm{SAXS}}}}}}}\)	\({\chi }_{{{{{{\rm{SANS}}}}}}}^{2}\)	\({R}_{{{{{{\rm{g}}}}}},{{{{{\rm{SANS}}}}}}}\)
II-1	6.6**	69.0*	1.6*	77.8
II-2	18.3**	68.0**	1.9**	77.4
II-3	3.6	69.2	1.7*	78.0
II-4	4.7	69.1*	1.6*	77.9
II-5	41.1**	67.3**	2.1**	76.0**
I-6	8.7**	68.6**	1.7*	77.6
II-7	4.9	69.8	3.3**	81.9**
II-8	7.9**	69.1*	1.6	78.7
II-9	7.3**	69.0*	1.7*	79.6*
II-10	5.9**	69.2**	1.7*	77.6
II-11	10.5**	68.3**	1.6**	78.0
II-12	4.7	69.6	1.4	78.7
II-13	5.8*	68.8**	1.8**	76.5*
III-1	19.2**	67.7**	2.0**	75.7**
III-2	5.0	69.2	1.5	78.7
III-3	21.3**	68.3**	1.6*	77.5
III-4	11.9**	68.4**	1.7*	77.1
III’-1	5.2*	69.0*	1.6*	78.4
III’-2	6.4**	68.8**	1.8**	78.2
III’-3	14.6**	68.6**	1.7*	77.8
III’-4	5.8*	68.9*	1.7*	76.1**
III’-5	7.7**	69.2	1.7*	76.9*
Experiment		69.5 ± 0.3		78.1 ± 1.0

Two asterisks, one asterisk, and no asterisk for\(\,{\chi }^{2}\) denote \({\chi }^{2} > {\chi }_{0}^{2}\times 1.2\), \({\chi }_{0}^{2}\times 1.2\ge {\chi }^{2} > {\chi }_{0}^{2}\), and \({\chi }^{2}\le {\chi }_{0}^{2}\) (\({\chi }_{0}^{2}\) = 5.0 for SAXS and \({\chi }_{0}^{2}\) = 1.5 for SANS), respectively, and for \({R}_{{{\rm{g}}}}\) denote \(\left|\triangle {R}_{{{{{{\rm{g}}}}}}}\right| > 2\times {{{{{\rm{Error}}}}}}\), \(2\times {{{{{\rm{Error}}}}}}\ge \left|\triangle {R}_{{{{{{\rm{g}}}}}}}\right| > {{{{{\rm{Error}}}}}}\), and \(\left|\triangle {R}_{{{{{{\rm{g}}}}}}}\right|\le {{{{{\rm{Error}}}}}}\) (\(\triangle {R}_{{{\rm{g}}}}={R}_{{{\rm{g}}},{{\rm{MD}}}}-{R}_{{{\rm{g}}},{{\rm{exp}}}}\)), respectively.

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