NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
372775 |
1dfd   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1dfd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 7.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 19
_Stereo_assign_list.Total_e_low_states 2.701
_Stereo_assign_list.Total_e_high_states 35.135
_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 LYS QB 32 no 15.8 96.4 0.012 0.012 0.000 4 0 no 0.083 0 0
1 4 PHE QB 4 no 100.0 99.9 0.398 0.398 0.000 12 0 no 0.042 0 0
1 5 TYR QB 19 no 100.0 99.1 0.698 0.704 0.006 6 0 no 0.122 0 0
1 6 VAL QG 26 no 100.0 99.9 0.592 0.593 0.001 5 1 no 0.066 0 0
1 7 ASP QB 5 no 100.0 99.8 1.810 1.814 0.004 11 2 no 0.100 0 0
1 8 GLN QB 33 no 73.7 98.1 0.818 0.835 0.016 4 1 no 0.196 0 0
1 8 GLN QE 43 no 21.1 99.8 0.043 0.043 0.000 3 0 no 0.027 0 0
1 9 ASP QB 12 no 100.0 100.0 2.273 2.273 0.000 7 0 no 0.055 0 0
1 10 GLU QB 25 no 73.7 99.5 0.182 0.183 0.001 5 1 no 0.056 0 0
1 10 GLU QG 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 CYS QB 20 yes 100.0 99.9 1.044 1.045 0.001 6 1 no 0.062 0 0
1 14 CYS QB 42 yes 100.0 100.0 1.063 1.063 0.000 3 0 no 0.000 0 0
1 17 CYS QB 21 yes 100.0 100.0 3.040 3.040 0.000 6 2 no 0.016 0 0
1 18 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 19 GLU QB 18 no 100.0 100.0 1.063 1.063 0.000 6 0 no 0.010 0 0
1 19 GLU QG 46 no 26.3 99.9 0.009 0.009 0.000 2 0 no 0.012 0 0
1 20 ILE QG 11 no 100.0 93.5 0.750 0.801 0.052 7 0 no 0.325 0 0
1 22 PRO QD 17 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 23 GLY QA 50 no 10.5 99.0 0.003 0.003 0.000 1 0 no 0.025 0 0
1 25 PHE QB 6 no 100.0 30.0 1.102 3.671 2.569 9 2 no 0.052 0 0
1 27 MET QB 40 no 21.1 100.0 0.002 0.002 0.000 3 0 no 0.000 0 0
1 28 ASP QB 3 no 100.0 99.8 2.754 2.758 0.005 12 0 no 0.115 0 0
1 29 PRO QD 31 no 100.0 100.0 0.004 0.004 0.000 4 0 no 0.088 0 0
1 30 GLU QB 30 no 100.0 98.1 0.139 0.141 0.003 4 0 no 0.147 0 0
1 31 ILE QG 16 no 57.9 99.3 0.066 0.067 0.000 6 0 no 0.077 0 0
1 32 GLU QB 49 no 100.0 100.0 0.968 0.968 0.000 1 0 no 0.000 0 0
1 33 LYS QB 48 no 94.7 100.0 0.256 0.256 0.000 1 0 no 0.000 0 0
1 36 VAL QG 1 no 73.7 99.9 0.597 0.598 0.001 19 1 no 0.078 0 0
1 37 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 37 LYS QG 47 no 84.2 100.0 0.898 0.898 0.000 1 0 no 0.036 0 0
1 38 ASP QB 24 no 100.0 99.9 1.775 1.777 0.002 5 1 no 0.067 0 0
1 39 VAL QG 7 no 26.3 100.0 0.041 0.041 0.000 8 0 no 0.000 0 0
1 40 GLU QB 45 no 73.7 99.8 0.008 0.008 0.000 2 0 no 0.014 0 0
1 40 GLU QG 38 no 26.3 100.0 0.042 0.042 0.000 3 0 no 0.009 0 0
1 41 GLY QA 8 no 100.0 100.0 3.533 3.533 0.000 8 1 no 0.006 0 0
1 43 SER QB 23 no 94.7 100.0 1.053 1.053 0.000 5 0 no 0.048 0 0
1 45 GLU QB 29 no 94.7 99.9 0.430 0.431 0.000 4 0 no 0.062 0 0
1 45 GLU QG 37 no 89.5 100.0 0.508 0.508 0.000 3 0 no 0.003 0 0
1 46 GLU QB 44 no 15.8 94.9 0.026 0.028 0.001 2 0 no 0.056 0 0
1 46 GLU QG 15 no 100.0 99.9 0.506 0.506 0.001 6 0 no 0.035 0 0
1 47 VAL QG 2 no 52.6 99.5 0.042 0.042 0.000 18 0 no 0.065 0 0
1 48 GLU QB 28 no 15.8 88.3 0.188 0.213 0.025 4 0 no 0.179 0 0
1 48 GLU QG 10 no 100.0 98.7 0.318 0.322 0.004 7 0 no 0.092 0 0
1 51 MET QB 9 no 100.0 99.9 0.438 0.438 0.000 7 0 no 0.068 0 0
1 52 ASP QB 14 no 15.8 99.7 0.001 0.001 0.000 6 0 no 0.005 0 0
1 54 CYS QB 36 yes 89.5 99.5 0.110 0.111 0.001 3 0 no 0.050 0 0
1 58 CYS QB 34 no 36.8 100.0 0.101 0.101 0.000 4 3 no 0.011 0 0
1 60 HIS QB 27 no 94.7 100.0 0.606 0.606 0.000 4 0 no 0.028 0 0
1 61 TRP QB 13 no 100.0 91.6 0.058 0.063 0.005 6 0 no 0.108 0 0
1 62 GLU QB 22 no 100.0 100.0 2.064 2.065 0.000 5 0 no 0.062 0 0
1 62 GLU QG 35 no 36.8 100.0 0.004 0.004 0.000 3 0 no 0.000 0 0
stop_
save_
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