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 | stage | program | type | subtype | subsubtype |
|
|
376115 |
1fcl   |
5152 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1fcl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 8
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 13.5
_Stereo_assign_list.Model_count 40
_Stereo_assign_list.Total_e_low_states 3.892
_Stereo_assign_list.Total_e_high_states 55.331
_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 PHE QB 10 yes 100.0 95.2 1.223 1.285 0.062 10 0 no 0.291 0 0
1 3 PHE QD 36 no 100.0 100.0 2.885 2.885 0.000 1 0 no 0.000 0 0
1 4 LYS QB 9 no 95.0 26.8 0.006 0.024 0.018 10 0 no 0.314 0 0
1 4 LYS QE 27 no 42.5 100.0 0.070 0.070 0.000 2 0 no 0.000 0 0
1 5 LEU QB 8 yes 100.0 98.9 1.529 1.546 0.018 10 0 no 0.294 0 0
1 5 LEU QD 2 no 100.0 100.0 5.826 5.828 0.001 16 1 no 0.077 0 0
1 7 ILE QG 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 ASN QB 6 yes 100.0 96.7 1.140 1.179 0.039 11 4 no 0.810 0 1
1 8 ASN QD 5 no 100.0 100.0 0.639 0.639 0.000 11 4 no 0.000 0 0
1 9 GLY QA 13 no 100.0 100.0 5.444 5.444 0.000 9 0 no 0.020 0 0
1 10 LYS QG 35 no 60.0 100.0 0.079 0.079 0.000 1 0 no 0.000 0 0
1 12 LEU QD 24 no 95.0 100.0 1.116 1.116 0.000 3 1 no 0.000 0 0
1 19 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ASP QB 16 no 100.0 81.2 1.832 2.257 0.425 8 0 yes 1.119 14 14
1 28 LYS QB 18 yes 90.0 94.2 2.087 2.216 0.129 7 0 no 0.458 0 0
1 28 LYS QD 33 no 100.0 99.9 0.304 0.304 0.000 1 0 no 0.042 0 0
1 29 VAL QG 7 no 100.0 100.0 3.356 3.356 0.000 10 0 no 0.000 0 0
1 30 LEU QD 4 no 100.0 100.0 3.827 3.827 0.000 11 0 no 0.000 0 0
1 31 LYS QB 19 no 100.0 78.6 0.395 0.503 0.108 6 0 no 0.328 0 0
1 31 LYS QE 32 no 100.0 99.8 2.428 2.433 0.006 1 0 no 0.109 0 0
1 32 GLN QE 31 no 62.5 100.0 0.004 0.004 0.000 1 0 no 0.000 0 0
1 33 TYR QB 3 yes 100.0 100.0 0.118 0.118 0.000 14 0 no 0.000 0 0
1 33 TYR QD 26 no 100.0 100.0 7.656 7.656 0.000 2 0 no 0.006 0 0
1 35 ASN QD 23 no 97.5 100.0 0.152 0.152 0.000 3 0 no 0.000 0 0
1 36 ASP QB 22 yes 82.5 59.8 0.962 1.608 0.646 3 0 yes 2.479 4 16
1 37 ASN QB 14 yes 97.5 93.7 1.393 1.486 0.093 9 2 yes 1.718 1 2
1 37 ASN QD 21 no 100.0 98.7 0.379 0.384 0.005 4 2 no 0.000 0 0
1 38 GLY QA 37 no 15.0 100.0 0.004 0.004 0.000 1 1 no 0.000 0 0
1 41 GLY QA 20 no 100.0 100.0 2.740 2.740 0.000 6 1 no 0.009 0 0
1 42 GLU QB 17 no 100.0 96.5 0.817 0.847 0.030 7 0 no 0.427 0 0
1 42 GLU QG 25 no 100.0 0.0 0.000 0.021 0.021 2 0 no 0.287 0 0
1 43 TRP QB 15 no 95.0 1.8 0.032 1.802 1.771 8 0 yes 1.188 40 80
1 46 ASP QB 12 yes 77.5 36.8 0.302 0.822 0.520 9 0 yes 1.455 9 27
1 50 LYS QB 11 no 100.0 100.0 0.624 0.624 0.000 9 0 no 0.038 0 0
1 50 LYS QE 30 no 42.5 100.0 0.076 0.076 0.000 1 0 no 0.000 0 0
1 54 VAL QG 1 no 100.0 100.0 1.995 1.995 0.000 25 4 no 0.077 0 0
1 56 GLU QG 29 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.026 0 0
stop_
save_
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