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 |
|
|
571446 |
2m1x   |
18883 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_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 20
_Stereo_assign_list.Total_e_low_states 0.018
_Stereo_assign_list.Total_e_high_states 48.423
_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 7 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 10 no 0.0 0.0 0.000 0.001 0.001 14 2 no 0.071 0 0
1 15 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 25 LEU QD 20 no 100.0 0.0 0.000 0.001 0.001 10 4 no 0.051 0 0
1 27 VAL QG 1 no 100.0 100.0 10.890 10.890 0.000 31 1 no 0.026 0 0
1 31 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.014 0 0
1 34 LEU QD 6 no 100.0 0.0 0.000 0.001 0.001 20 4 no 0.060 0 0
1 35 GLY QA 40 no 100.0 100.0 0.409 0.409 0.000 4 0 no 0.033 0 0
1 36 VAL QG 16 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.018 0 0
1 39 GLY QA 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 48 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 52 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 LEU QD 19 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.088 0 0
1 57 LEU QD 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.161 0 0
1 58 GLN QE 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 70 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.009 0 0
1 71 LEU QD 9 no 100.0 100.0 10.589 10.589 0.000 16 2 no 0.019 0 0
1 74 ASN QD 34 no 100.0 100.0 0.544 0.544 0.000 5 0 no 0.000 0 0
1 79 LEU QD 3 no 100.0 100.0 2.946 2.946 0.000 21 8 no 0.074 0 0
1 81 LEU QD 29 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.088 0 0
1 83 GLN QE 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.026 0 0
1 84 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.026 0 0
1 85 ASN QD 12 no 100.0 100.0 0.617 0.617 0.000 12 0 no 0.012 0 0
1 86 GLN QE 37 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.128 0 0
1 91 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.007 0 0
1 92 LEU QD 18 no 100.0 99.9 1.697 1.698 0.001 10 2 no 0.049 0 0
1 95 GLN QE 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 96 GLY QA 35 no 100.0 100.0 0.279 0.279 0.000 4 0 no 0.019 0 0
1 101 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.018 0 0
1 105 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.051 0 0
1 107 LEU QD 11 no 0.0 0.0 0.000 0.004 0.004 14 4 no 0.114 0 0
1 113 GLN QE 31 no 100.0 100.0 2.535 2.535 0.000 6 2 no 0.001 0 0
1 114 LEU QD 5 no 100.0 100.0 6.951 6.951 0.000 20 2 no 0.010 0 0
1 121 LEU QD 2 no 100.0 100.0 8.511 8.511 0.000 21 4 no 0.043 0 0
1 122 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.005 0 0
1 125 LEU QD 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 126 VAL QG 21 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 128 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 16 2 no 0.026 0 0
1 139 VAL QG 4 no 100.0 0.0 0.000 0.004 0.004 20 0 no 0.105 0 0
1 141 ASN QD 26 no 100.0 100.0 0.979 0.979 0.000 7 2 no 0.023 0 0
1 148 LEU QD 7 no 0.0 0.0 0.000 0.000 0.000 18 6 no 0.046 0 0
1 149 GLN QE 27 no 100.0 100.0 1.460 1.461 0.000 6 0 no 0.044 0 0
stop_
save_
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