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 |
|
|
572246 |
2m98   |
19286 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m98
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 1
_Stereo_assign_list.Deassign_percentage 2.2
_Stereo_assign_list.Model_count 26
_Stereo_assign_list.Total_e_low_states 0.863
_Stereo_assign_list.Total_e_high_states 20.403
_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 6 GLU QB 43 no 100.0 99.9 1.828 1.829 0.001 1 0 no 0.105 0 0
1 8 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 10 ARG QB 14 no 88.5 91.1 0.112 0.123 0.011 9 0 no 0.288 0 0
1 12 LEU QD 21 no 88.5 84.3 0.002 0.002 0.000 5 0 no 0.116 0 0
1 13 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 LEU QB 20 no 92.3 99.9 1.626 1.628 0.002 5 0 no 0.222 0 0
1 23 LEU QD 17 no 15.4 96.4 0.001 0.001 0.000 6 0 no 0.033 0 0
1 25 GLU QG 36 no 100.0 99.8 1.968 1.971 0.003 2 0 no 0.124 0 0
1 26 ASP QB 35 no 100.0 100.0 2.639 2.640 0.001 2 0 no 0.066 0 0
1 28 LEU QB 6 no 100.0 98.8 0.765 0.774 0.009 13 0 no 0.249 0 0
1 28 LEU QD 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 CYS QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 10 no 100.0 99.5 0.524 0.526 0.002 10 0 no 0.194 0 0
1 31 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 33 HIS QB 5 no 30.8 95.1 0.071 0.075 0.004 13 0 no 0.171 0 0
1 40 SER QB 2 no 100.0 98.6 1.352 1.371 0.019 14 0 no 0.219 0 0
1 41 ARG QB 13 no 19.2 15.6 0.000 0.000 0.000 9 0 no 0.056 0 0
1 43 GLN QB 33 no 65.4 100.0 0.158 0.158 0.000 2 0 no 0.000 0 0
1 44 GLU QB 40 no 96.2 99.9 0.330 0.330 0.000 1 0 no 0.107 0 0
1 46 LEU QB 7 no 100.0 99.9 3.387 3.391 0.004 12 0 no 0.127 0 0
1 53 GLN QG 39 no 11.5 95.3 0.053 0.055 0.003 1 0 no 0.224 0 0
1 54 PHE QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 61 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 69 TYR QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 VAL QG 9 no 46.2 42.5 0.002 0.005 0.003 10 0 no 0.137 0 0
1 73 ASP QB 16 no 100.0 100.0 0.035 0.035 0.000 7 0 no 0.167 0 0
1 75 LEU QB 24 no 57.7 26.1 0.004 0.014 0.010 4 0 no 0.243 0 0
1 75 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 78 ARG QB 38 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.062 0 0
1 79 ASN QB 22 no 15.4 18.9 0.001 0.005 0.004 5 1 no 0.150 0 0
1 82 PHE QB 1 no 100.0 67.7 0.444 0.656 0.212 18 0 no 0.812 0 8
1 93 LEU QD 12 no 73.1 100.0 0.306 0.306 0.000 10 4 no 0.000 0 0
1 94 ASP QB 25 no 100.0 100.0 0.441 0.441 0.000 4 1 no 0.000 0 0
1 96 ARG QB 19 no 42.3 100.0 0.061 0.061 0.000 5 0 no 0.000 0 0
1 96 ARG QD 37 no 73.1 99.9 0.214 0.214 0.000 1 0 no 0.066 0 0
1 97 TYR QB 8 no 61.5 8.7 0.053 0.604 0.551 11 2 yes 0.991 0 23
1 98 SER QB 11 no 96.2 99.6 0.997 1.001 0.004 10 2 no 0.204 0 0
1 99 ASN QB 23 no 100.0 99.5 1.661 1.670 0.009 5 2 no 0.275 0 0
1 103 LEU QB 44 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 103 LEU QD 3 no 15.4 26.8 0.003 0.011 0.008 14 1 no 0.266 0 0
1 115 VAL QG 15 no 100.0 0.0 0.000 0.000 0.000 9 1 no 0.000 0 0
1 116 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 117 VAL QG 4 no 100.0 0.0 0.000 0.001 0.001 13 0 no 0.108 0 0
1 121 LYS QB 18 no 65.4 99.9 0.503 0.504 0.000 5 0 no 0.096 0 0
1 123 VAL QG 26 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
stop_
save_
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