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 |
|
|
542456 |
2len   |
17260 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2len
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.318
_Stereo_assign_list.Total_e_high_states 35.818
_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 3 LEU QD 4 no 100.0 0.0 0.000 0.021 0.021 10 0 no 0.328 0 0
1 13 LEU QD 11 no 0.0 0.0 0.000 0.261 0.261 8 0 no 0.882 0 9
1 25 GLN QE 30 no 100.0 0.0 0.000 0.087 0.087 2 0 no 0.855 0 2
1 32 LEU QD 24 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.156 0 0
1 39 LEU QD 10 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.234 0 0
1 49 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 51 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 LEU QD 6 no 100.0 0.0 0.000 0.049 0.049 10 2 no 0.750 0 1
1 55 LEU QD 17 no 100.0 0.0 0.000 0.132 0.132 6 0 no 0.800 0 4
1 61 ASN QD 16 no 0.0 0.0 0.000 0.005 0.005 6 0 no 0.225 0 0
1 70 LEU QD 5 no 0.0 0.0 0.000 0.018 0.018 10 2 no 0.302 0 0
1 79 VAL QG 3 no 100.0 0.0 0.000 0.038 0.038 12 4 no 0.597 0 1
1 80 TYR QE 7 yes 95.0 91.5 31.066 33.935 2.869 9 0 yes 4.025 5 13
1 95 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 GLN QE 15 no 75.0 65.9 0.435 0.660 0.225 6 0 no 0.675 0 6
1 106 LEU QD 1 no 100.0 0.0 0.000 0.043 0.043 14 0 no 0.568 0 1
1 113 VAL QG 14 no 100.0 0.0 0.000 0.054 0.054 6 0 no 0.886 0 1
1 118 LEU QD 22 no 0.0 0.0 0.000 0.002 0.002 4 0 no 0.130 0 0
1 136 ASN QD 27 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.123 0 0
1 140 GLN QE 21 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.307 0 0
1 158 VAL QG 13 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.110 0 0
1 167 ASN QD 20 no 100.0 0.0 0.000 0.229 0.229 4 0 no 0.867 0 8
1 168 VAL QG 2 no 100.0 0.0 0.000 0.088 0.088 12 4 no 0.768 0 2
1 172 LEU QD 19 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.236 0 0
1 175 LEU QD 18 no 100.0 0.0 0.000 0.045 0.045 4 0 no 0.567 0 1
1 183 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 184 ASN QD 26 no 100.0 0.0 0.000 0.071 0.071 2 0 no 0.632 0 3
1 200 VAL QG 9 no 100.0 0.0 0.000 0.017 0.017 8 0 no 0.217 0 0
1 219 LEU QD 8 no 100.0 0.0 0.000 0.038 0.038 8 0 no 0.390 0 0
1 224 LEU QD 25 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.340 0 0
stop_
save_
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