NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
435594 |
2jzc   |
15617 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jzc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.783
_Stereo_assign_list.Total_e_high_states 1.032
_Stereo_assign_list.Crit_abs_e_diff 0.100
_Stereo_assign_list.Crit_rel_e_diff 0.000
_Stereo_assign_list.Crit_mdls_favor_pct 75.0
_Stereo_assign_list.Crit_sing_mdl_viol 1.000
_Stereo_assign_list.Crit_multi_mdl_viol 0.500
_Stereo_assign_list.Crit_multi_mdl_pct 50.0
_Stereo_assign_list.Details
;
Description of the tags in this list:
* 1 * NMR-STAR 3 administrative tag
* 2 * NMR-STAR 3 administrative tag
* 3 * NMR-STAR 3 administrative tag
* 4 * Number of triplets (atom-group pair and pseudo)
* 5 * Number of triplets that were swapped
* 6 * Percentage of triplets that were swapped
* 7 * Number of deassigned triplets
* 8 * Percentage of deassigned triplets
* 9 * Number of models in ensemble
* 10 * Energy of the states with the lower energies summed for all triplets (Ang.**2)
* 11 * Energy of the states with the higher energies summed for all triplets (Ang.**2)
* 12 * Item 9-8
* 13 * Criterium for swapping assignment on the absolute energy difference (Ang.**2)
* 14 * Criterium for swapping assignment on the relative energy difference (Ang.**2)
* 15 * Criterium for swapping assignment on the percentage of models favoring a swap
* 16 * Criterium for deassignment on a single model violation (Ang.)
* 17 * Criterium for deassignment on a multiple model violation (Ang.)
* 18 * Criterium for deassignment on a percentage of models
* 19 * this tag
Description of the tags in the table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Name of pseudoatom representing the triplet
* 5 * Ordinal number of assignment (1 is assigned first)
* 6 * 'yes' if assignment state is swapped with respect to restraint file
* 7 * Percentage of models in which the assignment with the lowest
overall energy is favoured
* 8 * Percentage of difference between lowest and highest overall energy
with respect to the highest overall energy
* 9 * Difference between lowest and highest overall energy
* 10 * Energy of the highest overall energy state (Ang.**2)
* 11 * Energy of the lowest overall energy state (Ang.**2)
* 12 * Number of restraints involved with the triplet. The highest ranking
triplet on this number, is assigned first
* 13 * Number of restraints involved with the triplet that are ambiguous
besides the ambiguity from this triplet
* 14 * 'yes' if restraints included in this triplet are deassigned
* 15 * Maximum unaveraged violation before deassignment (Ang.)
* 16 * Number of violated restraints above threshold for a single model
before deassignment (given by Single_mdl_crit_count)
* 17 * Number of violated restraints above threshold for a multiple models
before deassignment (given by Multi_mdl_crit_count)
* 18 * NMR-STAR 3.0 administrative tag
* 19 * NMR-STAR 3.0 administrative tag
;
loop_
_Stereo_assign.Entity_assembly_ID
_Stereo_assign.Comp_index_ID
_Stereo_assign.Comp_ID
_Stereo_assign.Pseudo_Atom_ID
_Stereo_assign.Num
_Stereo_assign.Swapped
_Stereo_assign.Models_favoring_pct
_Stereo_assign.Energy_difference_pct
_Stereo_assign.Energy_difference
_Stereo_assign.Energy_high_state
_Stereo_assign.Energy_low_state
_Stereo_assign.Constraint_count
_Stereo_assign.Constraint_ambi_count
_Stereo_assign.Deassigned
_Stereo_assign.Violation_max
_Stereo_assign.Single_mdl_crit_count
_Stereo_assign.Multi_mdl_crit_count
1 31 LEU QD 25 no 100.0 0.0 0.000 0.046 0.046 4 0 no 0.346 0 0
1 33 VAL QG 13 no 0.0 0.0 0.000 0.003 0.003 8 0 no 0.149 0 0
1 39 VAL QG 16 no 100.0 0.0 0.000 0.055 0.055 6 0 no 0.573 0 1
1 44 LEU QD 6 no 100.0 0.0 0.000 0.074 0.074 10 0 no 0.421 0 0
1 45 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 49 LEU QD 1 no 100.0 0.0 0.000 0.122 0.122 14 4 no 0.462 0 0
1 57 LEU QD 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 VAL QG 15 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.269 0 0
1 65 LEU QD 34 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.079 0 0
1 72 ASN QD 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 81 VAL QG 7 no 100.0 0.0 0.000 0.050 0.050 10 4 no 0.329 0 0
1 108 VAL QG 23 no 100.0 0.0 0.000 0.065 0.065 4 0 no 0.390 0 0
1 109 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 114 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 116 VAL QG 4 no 100.0 0.0 0.000 0.005 0.005 12 8 no 0.203 0 0
1 135 LEU QD 30 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.120 0 0
1 136 VAL QG 11 no 100.0 0.0 0.000 0.026 0.026 8 0 no 0.405 0 0
1 146 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 149 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 155 LEU QD 21 no 70.0 79.2 0.048 0.060 0.013 4 0 no 0.299 0 0
1 157 VAL QG 5 no 100.0 0.0 0.000 0.085 0.085 10 0 no 0.605 0 1
1 159 VAL QG 20 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.223 0 0
1 176 VAL QG 9 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 178 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 181 VAL QG 2 no 100.0 65.1 0.167 0.256 0.089 13 0 no 0.433 0 0
1 191 LEU QD 8 no 0.0 0.0 0.000 0.021 0.021 8 0 no 0.309 0 0
1 195 LEU QD 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.035 0 0
1 203 LEU QD 3 no 60.0 29.8 0.035 0.116 0.082 12 0 no 0.718 0 1
1 208 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 211 ASN QD 27 no 0.0 0.0 0.000 0.022 0.022 2 0 no 0.339 0 0
1 217 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 218 LEU QD 17 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.119 0 0
1 219 VAL QG 14 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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