NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
373955 |
1e41   |
4333 | cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1e41
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 23
_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 25
_Stereo_assign_list.Total_e_low_states 1.154
_Stereo_assign_list.Total_e_high_states 100.089
_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 9 LEU QD 14 no 48.0 78.9 0.286 0.362 0.076 11 0 no 0.283 0 0
1 15 VAL QG 16 no 100.0 97.7 2.484 2.544 0.060 7 0 no 0.313 0 0
1 20 VAL QG 15 no 100.0 97.9 4.351 4.446 0.095 11 1 no 0.478 0 0
1 21 GLY QA 23 no 0.0 0.0 0.000 0.017 0.017 2 0 no 0.169 0 0
1 27 LEU QD 8 no 100.0 99.8 3.544 3.552 0.008 18 4 no 0.255 0 0
1 31 LEU QD 1 no 100.0 99.8 7.974 7.993 0.020 33 14 no 0.165 0 0
1 33 VAL QG 5 no 100.0 99.8 13.317 13.341 0.024 21 2 no 0.226 0 0
1 49 LEU QD 9 no 96.0 96.4 1.847 1.916 0.069 17 1 no 0.315 0 0
1 53 VAL QG 13 no 96.0 96.8 0.387 0.400 0.013 11 0 no 0.221 0 0
1 57 LEU QD 3 no 100.0 99.7 13.567 13.604 0.037 22 2 no 0.294 0 0
1 67 ASN QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 VAL QG 6 no 100.0 100.0 15.026 15.033 0.007 20 0 no 0.146 0 0
1 73 LEU QD 2 no 48.0 93.8 0.858 0.915 0.057 23 6 no 0.428 0 0
1 74 VAL QG 7 no 100.0 98.8 6.594 6.671 0.077 20 3 no 0.310 0 0
1 77 LEU QD 4 no 100.0 97.0 2.945 3.036 0.091 21 0 no 0.330 0 0
1 83 ASN QD 21 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 LEU QD 20 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.228 0 0
1 85 VAL QG 10 no 100.0 80.4 0.704 0.875 0.171 16 0 no 0.432 0 0
1 88 LEU QD 11 no 88.0 85.8 0.549 0.641 0.091 14 0 no 0.233 0 0
1 89 VAL QG 18 no 100.0 96.4 2.634 2.731 0.097 4 0 no 0.419 0 0
1 90 GLN QG 19 no 64.0 96.5 1.221 1.266 0.045 3 3 no 0.310 0 0
1 92 VAL QG 12 no 100.0 99.7 20.609 20.681 0.072 12 0 no 0.328 0 0
1 98 LEU QD 17 no 36.0 62.4 0.038 0.061 0.023 4 0 no 0.325 0 0
stop_
save_
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