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SIMU s[0.04] st[0.08] dmax[1.7] atomnames Atoms closer than dmax are restrained with effective standard deviation s to have the same Uij components. If (according to the connectivity table, i.e. ignoring attached hydrogens) one or both of the two atoms involved is terminal (or not bonded at all), st is used instead as the esd. If s but not st is specified, st is set to twice s. If no atoms are given, all non-hydrogen atoms are understood. SIMU_* with no atoms applies to all non-hydrogen atoms in all residues. SFAC element names may also be referenced, preceded by '$'. The interatomic distance for testing against dmax is calculated from the atom coordinates without using the connectivity table (though the latter is used for deciding if an atom is terminal or makes no bonds). ¸Ð¾õµÚÒ»¾ä½âÊÍÓÐÆçÒå¡£ ÏÖÔÚ¼ÙÉè½á¹¹µÄÒ»²¿·ÖÊÇC1-C2-C3-O4-R£¬ÆäÖÐC1ÊÇÄ©¶Ë¼×»ù¡£ ¶ÔÓÚ SIMU 0.01 0.02 2.0 C1 C3 ÕâÑùµÄÃüÁî A) C1ºÍC3µÄÈȲÎÊý±ä»¯µ½ÓëC2½Ó½ü£¬C2µÄÈȲÎÊý²»±ä£» B) C1¡¢C2ºÍC3µÄÈȲÎÊý¾ù²»±ä£» C) C2µÄÈȲÎÊý±ä»¯µ½ÓëC1ºÍC3½Ó½ü£¬C1ºÍC3µÄÈȲÎÊý²»±ä£» D) C1¡¢C2ºÍC3µÄÈȲÎÊý¾ù±ä»¯£¬Çұ䵽Ïà½ü¡£ »»¾ä»°Ëµ A) Ö»ÓÐatomnamesÖеÄÔ×ÓÈȲÎÊý²Å»á±ä£¬ÓµÓÐÈȲÎÊý±ä»¯µÄÄ¿±êÖµµÄÄÇЩÔ×Ó²»±Ø³öÏÖÔÚatomnamesÖУ» B) Ö»ÓÐatomnamesÖеÄÔ×ÓÈȲÎÊý²Å»á±ä£¬¶øÇÒÓµÓÐÈȲÎÊý±ä»¯µÄÄ¿±êÖµµÄÄÇЩÔ×ÓÒ²±ØÐë³öÏÖÔÚatomnamesÖУ¬±ÈÈç´ËʱҪÆð×÷Ó㬾ÍÒª°ÑC1¡¢C2ºÍC3¶¼Ð´µ½atomnamesÖÐÈ¥£» C) atomnamesÖеÄÔ×ÓµÄÈȲÎÊýÊÇËüÃÇÖÜΧµÄÔ×ÓµÄÈȲÎÊý±ä»¯µÄÄ¿±êÖµ£» D) ²»´æÔÚÈȲÎÊý±ä»¯µÄÄ¿±êÖµ£¬Ö»ÒªÔÚatomnamesÖÐÁгöÒÔ¼°ÓëÕâЩÔ×Ó¾àÀëСÓÚdmaxµÄÄÇЩÔ×ÓµÄÈȲÎÊý¶¼»áÇ÷ÓÚÒ»Ö¡£ |
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