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 |
|
|
377144 |
1g1e   |
4635 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1g1e
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 15
_Stereo_assign_list.Total_e_low_states 0.252
_Stereo_assign_list.Total_e_high_states 20.857
_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
2 3 GLN QB 33 no 33.3 94.9 0.031 0.033 0.002 7 0 no 0.105 0 0
2 4 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 ASN QB 39 no 100.0 98.4 0.005 0.005 0.000 5 0 no 0.279 0 0
2 8 VAL QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 10 PHE QB 24 no 26.7 100.0 0.028 0.028 0.000 9 0 no 0.006 0 0
2 12 HIS QB 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 16 TYR QB 23 no 66.7 100.0 0.002 0.002 0.000 9 0 no 0.000 0 0
2 17 VAL QG 1 no 100.0 99.1 9.122 9.203 0.082 31 2 no 0.341 0 0
2 18 ASN QB 32 no 100.0 100.0 0.108 0.108 0.000 7 0 no 0.000 0 0
2 19 LYS QB 38 no 100.0 0.0 0.000 0.024 0.024 5 0 no 0.263 0 0
2 21 LYS QB 5 no 100.0 99.7 0.031 0.031 0.000 16 2 no 0.021 0 0
2 22 ASN QB 31 no 100.0 99.9 1.191 1.192 0.002 7 0 no 0.053 0 0
2 23 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.008 0 0
2 24 PHE QB 16 no 100.0 98.3 0.005 0.005 0.000 11 0 no 0.141 0 0
2 27 GLN QB 4 no 80.0 93.3 0.012 0.012 0.001 17 0 no 0.268 0 0
2 29 ASP QB 36 no 100.0 100.0 0.107 0.107 0.000 6 0 no 0.000 0 0
2 31 TYR QB 37 no 20.0 75.6 0.001 0.002 0.000 5 0 no 0.039 0 0
2 34 PHE QB 15 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
2 35 LEU QB 12 no 100.0 100.0 0.099 0.099 0.000 12 0 no 0.000 0 0
2 38 LEU QB 8 no 100.0 82.7 0.134 0.162 0.028 15 0 no 0.288 0 0
2 39 HIS QB 20 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.027 0 0
2 41 TYR QB 10 no 26.7 8.5 0.001 0.008 0.007 13 2 no 0.207 0 0
2 43 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 45 GLN QB 43 no 100.0 100.0 1.034 1.034 0.000 2 0 no 0.023 0 0
2 47 ASN QB 19 no 100.0 99.4 0.311 0.313 0.002 10 0 no 0.067 0 0
2 50 GLU QB 30 no 100.0 100.0 0.680 0.680 0.000 7 0 no 0.017 0 0
2 54 ASN QB 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
2 55 TYR QB 11 no 93.3 99.6 0.428 0.430 0.002 12 0 no 0.169 0 0
2 61 GLU QB 22 no 33.3 99.3 0.017 0.017 0.000 9 0 no 0.036 0 0
2 62 GLN QB 40 no 100.0 100.0 0.103 0.103 0.000 4 0 no 0.000 0 0
2 63 GLU QB 21 no 100.0 97.2 0.355 0.365 0.010 9 0 no 0.250 0 0
2 64 VAL QG 3 no 100.0 99.3 3.564 3.588 0.024 23 5 no 0.207 0 0
2 65 TYR QB 18 no 86.7 100.0 0.056 0.056 0.000 10 0 no 0.014 0 0
2 68 VAL QG 2 no 100.0 98.8 0.813 0.823 0.010 29 1 no 0.177 0 0
2 71 LEU QB 7 no 100.0 0.0 0.000 0.009 0.009 15 0 no 0.155 0 0
2 72 PHE QB 6 no 100.0 0.0 0.000 0.003 0.003 15 0 no 0.091 0 0
2 73 LYS QB 35 no 100.0 100.0 0.103 0.103 0.000 6 0 no 0.000 0 0
2 74 ASN QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 75 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 78 LEU QB 14 no 100.0 0.0 0.000 0.004 0.004 11 0 no 0.178 0 0
2 81 GLU QB 9 no 100.0 99.6 0.101 0.102 0.000 13 0 no 0.076 0 0
2 82 PHE QB 17 no 93.3 100.0 0.273 0.273 0.000 10 0 no 0.000 0 0
2 85 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 86 LEU QB 13 no 100.0 97.8 1.890 1.932 0.042 12 2 no 0.242 0 0
2 88 ASP QB 34 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.058 0 0
stop_
save_
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