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 |
|
|
414844 |
2czn   |
6829 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2czn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 28
_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 38
_Stereo_assign_list.Total_e_low_states 0.389
_Stereo_assign_list.Total_e_high_states 36.426
_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 6 VAL QG 21 no 28.9 100.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 8 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 12 LEU QD 15 no 100.0 98.9 0.317 0.320 0.003 25 5 no 0.120 0 0
1 14 VAL QG 14 no 100.0 100.0 4.701 4.702 0.001 26 6 no 0.120 0 0
1 16 VAL QG 12 no 100.0 100.0 1.456 1.457 0.001 30 1 no 0.096 0 0
1 17 ASN QD 22 no 100.0 0.0 0.000 0.005 0.005 9 0 no 0.134 0 0
1 27 VAL QG 5 no 100.0 100.0 3.461 3.461 0.000 52 10 no 0.000 0 0
1 29 LEU QD 1 no 100.0 98.2 3.031 3.088 0.057 62 14 no 0.260 0 0
1 30 ASN QD 16 no 100.0 0.0 0.000 0.017 0.017 24 0 no 0.149 0 0
1 31 LEU QD 2 no 97.4 99.9 0.345 0.345 0.000 53 5 no 0.075 0 0
1 34 GLN QE 20 no 36.8 100.0 0.148 0.148 0.000 10 0 no 0.020 0 0
1 39 VAL QG 10 no 100.0 99.7 3.715 3.725 0.009 36 6 no 0.109 0 0
1 41 VAL QG 13 no 100.0 97.1 1.389 1.430 0.041 27 1 no 0.253 0 0
1 43 LEU QD 3 no 100.0 98.8 3.905 3.953 0.048 53 7 no 0.235 0 0
1 49 VAL QG 7 no 100.0 99.6 1.837 1.844 0.008 42 5 no 0.177 0 0
1 56 ASN QD 18 no 100.0 99.7 3.625 3.636 0.011 11 2 no 0.131 0 0
1 58 GLN QE 26 no 73.7 99.5 0.798 0.802 0.004 7 0 no 0.181 0 0
1 61 ASN QD 28 no 84.2 99.9 0.323 0.323 0.000 5 0 no 0.082 0 0
1 64 VAL QG 4 no 100.0 99.7 1.296 1.300 0.004 52 6 no 0.159 0 0
1 69 VAL QG 8 no 100.0 99.0 0.493 0.498 0.005 41 2 no 0.106 0 0
1 83 VAL QG 6 no 100.0 96.6 1.554 1.609 0.055 49 5 no 0.235 0 0
1 84 ASN QD 17 no 100.0 99.8 0.509 0.510 0.001 21 0 no 0.052 0 0
1 87 GLN QE 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.118 0 0
1 91 VAL QG 9 no 100.0 84.1 0.220 0.262 0.042 40 4 no 0.253 0 0
1 96 LEU QD 11 no 100.0 91.7 0.818 0.892 0.074 35 7 no 0.260 0 0
1 99 ASN QD 25 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 101 GLN QE 24 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 102 VAL QG 19 no 97.4 100.0 2.096 2.096 0.000 10 0 no 0.000 0 0
stop_
save_
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