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 |
|
|
599171 |
2rvc   |
11595 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rvc
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 0.097
_Stereo_assign_list.Total_e_high_states 31.894
_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 4 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 GLN QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 MET QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 MET QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 GLU QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LYS QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 ILE QG 10 no 100.0 99.7 1.295 1.298 0.003 9 0 no 0.057 0 0
1 13 ASP QB 33 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.109 0 0
1 14 PHE QB 23 no 100.0 100.0 0.692 0.692 0.000 6 0 no 0.000 0 0
1 15 LEU QB 11 no 100.0 98.1 0.167 0.171 0.003 9 4 no 0.085 0 0
1 15 LEU QD 4 no 100.0 0.0 0.000 0.005 0.005 14 4 no 0.104 0 0
1 16 ARG QG 32 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.123 0 0
1 18 ASN QB 31 no 100.0 100.0 0.269 0.269 0.000 4 0 no 0.003 0 0
1 18 ASN QD 22 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.040 0 0
1 19 GLY QA 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 21 SER QB 21 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.055 0 0
1 24 LEU QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 ILE QG 17 no 100.0 100.0 3.381 3.381 0.000 7 0 no 0.008 0 0
1 29 GLU QB 24 no 100.0 100.0 0.684 0.684 0.000 5 0 no 0.005 0 0
1 30 ILE QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 31 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 LEU QD 16 no 100.0 99.7 1.445 1.449 0.004 7 0 no 0.077 0 0
1 33 ASP QB 29 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 37 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.016 0 0
1 38 ASN QB 19 no 100.0 100.0 0.722 0.722 0.000 6 0 no 0.027 0 0
1 38 ASN QD 15 yes 100.0 100.0 1.678 1.679 0.001 7 0 no 0.054 0 0
1 39 ARG QG 9 no 100.0 99.5 0.659 0.662 0.003 9 0 no 0.081 0 0
1 40 HIS QB 6 no 100.0 99.9 2.052 2.053 0.002 11 0 no 0.057 0 0
1 41 LEU QB 5 no 100.0 100.0 0.990 0.990 0.000 12 3 no 0.041 0 0
1 41 LEU QD 1 no 100.0 100.0 6.826 6.828 0.002 20 3 no 0.051 0 0
1 42 TYR QB 28 no 100.0 0.0 0.000 0.023 0.023 4 0 no 0.154 0 0
1 43 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.042 0 0
1 44 LEU QB 2 no 100.0 99.7 4.742 4.758 0.016 17 4 no 0.123 0 0
1 44 LEU QD 14 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 45 GLN QB 3 no 100.0 99.5 0.367 0.368 0.002 15 2 no 0.081 0 0
1 45 GLN QE 7 yes 100.0 99.2 0.639 0.644 0.005 11 2 no 0.095 0 0
1 45 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ARG QG 27 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.061 0 0
1 47 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 18 no 100.0 100.0 1.240 1.240 0.000 7 2 no 0.032 0 0
1 48 ASN QD 54 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 49 GLN QB 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 ASN QB 25 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.101 0 0
1 53 SER QB 41 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.133 0 0
1 54 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.033 0 0
1 55 GLU QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 GLU QG 8 no 100.0 100.0 3.951 3.952 0.001 10 2 no 0.044 0 0
1 56 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 59 VAL QG 12 no 0.0 0.0 0.000 0.009 0.009 8 0 no 0.141 0 0
1 60 TRP QB 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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