NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)
image mrblock_id pdb_id bmrb_id cing stage position type
16174 1znu 6627 cing 1-original 7 comment 

any500.cya0100644000006400000360000000223510233652151010561 0ustar  zhnmr# Simulated annealing and violation analysis

read lib kalata.lib      # read standard library
read seq kalata.seq       # read protein sequence

cut_cco=1.0
cut_aco=1.0
cut_upl=0.1
cut_lol=0.1
cut_vdw=0.1
hb_len=2.5
hb_ang=50
swap=1
expand=1
rmsdrange:=-

read aco kal_new.aco
read upl kalata.upl


read upl cycle.upl append                    # additional upper distance limits
read lol lol.lol

zh_hbond HN 123 OE2 144
zh_hbond HN 124 OE1 144
zh_hbond HN 127 O 124
zh_hbond HN 128 O 135
zh_hbond HN 130 O 133
zh_hbond HE1 131 O 147
zh_hbond HN 133 O 130
zh_hbond HN 134 O 144
zh_hbond HN 135 O 128
zh_hbond HN 136 O 139
zh_hbond HN 139 O 136
zh_hbond HN 141 O 139
zh_hbond HN 146 O 132

#ssbond 142-127                                    # disulfide bond
#ssbond 146-129                                  # disulfide bond
#ssbond 134-122


atom stereo "HA1 120 148 126 138 143"
atom stereo "HB2 140 125 132  139   146 127 129 122 134"
atom stereo "HD21 123 137"
atom stereo "HD2 140 125 132"
atom stereo "HG2 125"
atom stereo "QG1 141 147"
atom stereo "QD1 139"

atom stereo "HB2  142"

atom swap "HA1 138"

seed=5673
calc_all 1000


overview k500 structures=500  ang cor vdw


cycle.upl0100644000006400000360000000033410130017744010665 0ustar  zhnmr149 PGLY C  120 GLY C  0.01 
149 PGLY O  120 GLY O  0.01 
149 PGLY CA  120 GLY CA  0.01 
149 PGLY HA1 120 GLY HA1 0.01 
149 PGLY HA2 120 GLY HA2 0.01 
149 PGLY N   120 GLY N   0.01 
149 PGLY HN  120 GLY HN  0.01

Please acknowledge these references in publications where the data from this site have been utilized.

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