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 |
|
|
563536 |
2m4z   |
19030 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m4z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 3.1
_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 0.230
_Stereo_assign_list.Total_e_high_states 78.705
_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 2 CYS QB 8 no 100.0 99.9 3.270 3.275 0.004 6 0 no 0.124 0 0
1 3 LEU QB 7 no 100.0 97.0 2.158 2.225 0.068 6 0 no 0.285 0 0
1 3 LEU QD 1 no 100.0 100.0 5.966 5.966 0.000 28 5 no 0.000 0 0
1 4 GLU QG 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ILE QG 17 no 100.0 100.0 0.547 0.547 0.000 5 2 no 0.000 0 0
1 6 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 PHE QE 14 yes 100.0 99.9 32.076 32.123 0.046 6 2 no 0.256 0 0
1 7 LYS QD 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.041 0 0
1 9 CYS QB 13 no 100.0 99.9 0.913 0.914 0.001 6 2 no 0.048 0 0
1 10 ASN QB 12 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.014 0 0
1 10 ASN QD 16 no 100.0 100.0 0.759 0.759 0.000 5 2 no 0.007 0 0
1 12 SER QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 GLN QG 9 no 100.0 99.9 0.582 0.582 0.001 6 1 no 0.070 0 0
1 16 CYS QB 11 no 95.0 0.0 0.000 0.028 0.028 6 2 no 0.154 0 0
1 17 CYS QB 5 no 100.0 99.9 0.748 0.750 0.001 11 2 no 0.074 0 0
1 18 LYS QB 21 no 100.0 99.8 0.622 0.624 0.001 4 0 no 0.111 0 0
1 19 SER QB 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 SER QB 10 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 21 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 LEU QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 LEU QD 2 no 100.0 100.0 13.377 13.377 0.000 20 6 no 0.031 0 0
1 23 VAL QG 3 no 100.0 100.0 7.949 7.949 0.000 17 0 no 0.000 0 0
1 24 CYS QB 6 no 100.0 100.0 4.156 4.157 0.001 6 0 no 0.065 0 0
1 25 SER QB 28 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 ARG QG 19 no 100.0 100.0 0.715 0.715 0.000 4 0 no 0.052 0 0
1 29 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.012 0 0
1 29 ARG QD 26 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.054 0 0
1 31 CYS QB 4 no 100.0 95.4 1.548 1.624 0.075 12 2 no 0.299 0 0
1 32 LYS QD 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 32 LYS QG 15 no 100.0 99.9 3.087 3.090 0.003 5 0 no 0.102 0 0
1 33 TYR QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 34 GLN QB 18 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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