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 |
|
|
385319 |
1kz5   |
5291 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kz5
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_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 16
_Stereo_assign_list.Total_e_low_states 0.517
_Stereo_assign_list.Total_e_high_states 22.714
_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 1 ARG QB 13 no 56.3 83.1 0.128 0.155 0.026 7 3 no 0.326 0 0
1 1 ARG QD 20 no 93.8 95.2 0.459 0.482 0.023 4 3 no 0.313 0 0
1 1 ARG QG 25 no 93.8 89.9 0.306 0.341 0.035 3 2 no 0.326 0 0
1 2 GLN QB 8 no 100.0 99.9 0.284 0.284 0.000 10 4 no 0.050 0 0
1 2 GLN QE 15 no 100.0 50.0 0.000 0.000 0.000 6 5 no 0.022 0 0
1 2 GLN QG 2 no 100.0 98.7 0.223 0.226 0.003 15 9 no 0.078 0 0
1 3 ILE QG 12 no 100.0 97.3 2.238 2.300 0.062 7 0 no 0.270 0 0
1 4 LYS QB 16 no 100.0 79.5 0.350 0.439 0.090 5 2 no 0.278 0 0
1 4 LYS QD 24 no 62.5 93.3 0.026 0.028 0.002 3 1 no 0.084 0 0
1 4 LYS QE 21 no 87.5 100.0 0.152 0.152 0.000 4 4 no 0.012 0 0
1 4 LYS QG 9 no 100.0 69.2 0.160 0.231 0.071 9 3 no 0.278 0 0
1 5 ILE QG 11 no 37.5 91.3 0.086 0.094 0.008 7 0 no 0.116 0 0
1 6 TRP QB 3 no 100.0 91.5 0.448 0.490 0.042 12 0 no 0.196 0 0
1 7 PHE QB 10 no 100.0 99.0 0.286 0.289 0.003 7 0 no 0.073 0 0
1 8 ARG QB 1 no 100.0 98.3 2.589 2.635 0.046 17 5 no 0.159 0 0
1 8 ARG QD 4 no 100.0 98.9 3.809 3.852 0.044 12 6 no 0.231 0 0
1 8 ARG QG 19 no 100.0 99.1 0.138 0.139 0.001 4 3 no 0.049 0 0
1 9 LYS QB 6 no 100.0 99.8 0.812 0.813 0.001 11 2 no 0.046 0 0
1 9 LYS QD 14 no 100.0 100.0 0.319 0.319 0.000 6 3 no 0.019 0 0
1 9 LYS QE 26 no 31.3 100.0 0.021 0.021 0.000 3 3 no 0.000 0 0
1 9 LYS QG 7 no 100.0 99.8 0.579 0.580 0.001 11 6 no 0.046 0 0
1 10 TRP QB 5 no 100.0 99.5 2.913 2.926 0.014 11 0 no 0.193 0 0
1 11 LYS QB 17 no 100.0 99.8 1.072 1.074 0.002 4 1 no 0.164 0 0
1 11 LYS QD 18 no 100.0 99.1 2.650 2.675 0.025 4 2 no 0.195 0 0
1 11 LYS QE 29 no 93.8 99.9 0.226 0.227 0.000 2 1 no 0.043 0 0
1 11 LYS QG 28 no 100.0 99.7 0.748 0.750 0.002 2 0 no 0.081 0 0
1 12 LYS QB 23 no 100.0 95.9 0.210 0.219 0.009 3 1 no 0.216 0 0
1 12 LYS QD 27 no 81.3 99.3 0.797 0.803 0.006 2 0 no 0.146 0 0
1 12 LYS QE 30 no 37.5 100.0 0.083 0.083 0.000 2 2 no 0.008 0 0
1 12 LYS QG 22 no 62.5 99.4 0.086 0.086 0.000 3 1 no 0.078 0 0
stop_
save_
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