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 |
|
|
569966 |
2m1h   |
18474 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m1h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.039
_Stereo_assign_list.Total_e_high_states 66.293
_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 5 ARG QB 34 no 75.0 100.0 0.184 0.184 0.000 2 0 no 0.016 0 0
1 5 ARG QD 26 no 95.0 99.3 0.937 0.944 0.007 4 0 no 0.351 0 0
1 7 PHE QB 39 no 95.0 100.0 0.385 0.385 0.000 1 0 no 0.000 0 0
1 8 HIS QB 20 no 100.0 100.0 0.365 0.366 0.000 5 0 no 0.041 0 0
1 11 ASP QB 9 no 100.0 99.6 2.173 2.182 0.009 7 0 no 0.174 0 0
1 12 ARG QB 19 no 100.0 100.0 3.150 3.151 0.001 5 0 no 0.064 0 0
1 15 LEU QB 8 no 100.0 100.0 4.228 4.230 0.002 9 0 no 0.116 0 0
1 16 LYS QE 33 no 80.0 99.9 0.761 0.762 0.001 2 0 no 0.113 0 0
1 20 ASN QB 32 no 100.0 99.7 1.419 1.424 0.004 2 0 no 0.123 0 0
1 24 PRO QB 15 no 100.0 98.8 0.148 0.150 0.002 6 0 no 0.082 0 0
1 29 SER QB 38 no 100.0 99.8 0.095 0.095 0.000 1 0 no 0.042 0 0
1 32 GLY QA 14 no 100.0 99.9 0.833 0.834 0.001 6 0 no 0.088 0 0
1 38 GLY QA 25 no 95.0 99.9 0.011 0.011 0.000 4 0 no 0.014 0 0
1 42 GLU QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 51 LEU QB 13 no 100.0 99.9 2.546 2.550 0.003 6 0 no 0.078 0 0
1 54 PRO QB 12 no 100.0 100.0 1.285 1.285 0.001 6 0 no 0.038 0 0
1 54 PRO QG 40 no 100.0 100.0 0.863 0.863 0.000 1 1 no 0.000 0 0
1 55 GLY QA 16 no 100.0 100.0 8.542 8.542 0.000 6 4 no 0.013 0 0
1 57 GLN QB 29 no 100.0 100.0 1.443 1.443 0.000 3 0 no 0.038 0 0
1 58 ASN QB 5 no 100.0 100.0 3.806 3.807 0.001 10 3 no 0.052 0 0
1 59 LYS QB 24 no 100.0 100.0 0.662 0.662 0.000 4 0 no 0.034 0 0
1 64 ASN QB 1 no 100.0 100.0 3.822 3.822 0.000 11 0 no 0.028 0 0
1 68 HIS QB 7 no 100.0 100.0 3.311 3.311 0.000 9 0 no 0.021 0 0
1 69 SER QB 23 no 100.0 100.0 0.186 0.186 0.000 4 0 no 0.000 0 0
1 74 PHE QB 11 no 100.0 99.9 0.965 0.966 0.001 6 0 no 0.092 0 0
1 86 ASN QB 6 no 100.0 99.9 2.799 2.801 0.001 9 0 no 0.075 0 0
1 88 ASP QB 10 no 100.0 100.0 3.058 3.059 0.001 6 0 no 0.062 0 0
1 89 LEU QB 4 no 100.0 100.0 3.457 3.457 0.000 10 2 no 0.000 0 0
1 90 LEU QB 3 no 100.0 100.0 1.235 1.235 0.000 10 2 no 0.012 0 0
1 97 GLU QB 18 no 100.0 100.0 1.380 1.380 0.000 5 0 no 0.000 0 0
1 98 GLU QB 28 no 100.0 100.0 0.508 0.508 0.000 3 0 no 0.000 0 0
1 98 GLU QG 17 no 100.0 100.0 3.225 3.225 0.000 5 0 no 0.013 0 0
1 100 LYS QB 37 no 100.0 100.0 0.883 0.883 0.000 1 0 no 0.000 0 0
1 100 LYS QE 36 no 100.0 99.9 1.156 1.157 0.001 1 0 no 0.112 0 0
1 100 LYS QG 35 no 75.0 100.0 0.285 0.285 0.000 1 0 no 0.009 0 0
1 101 GLU QB 21 no 100.0 100.0 2.881 2.882 0.000 5 1 no 0.031 0 0
1 102 SER QB 2 no 100.0 100.0 2.947 2.949 0.001 10 1 no 0.051 0 0
1 103 ASN QB 27 no 10.0 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
1 107 PHE QB 22 no 100.0 100.0 0.245 0.245 0.000 4 0 no 0.033 0 0
1 109 PRO QB 31 no 100.0 99.4 0.069 0.069 0.000 2 0 no 0.063 0 0
stop_
save_
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