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 |
|
|
450132 |
2pon   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2pon
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 21
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 9.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 1.491
_Stereo_assign_list.Total_e_high_states 8.657
_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 20 ILE QG 11 no 75.0 97.9 0.036 0.037 0.001 12 0 no 0.117 0 0
2 3 GLN QE 3 no 100.0 0.0 0.000 0.002 0.002 16 0 no 0.119 0 0
2 5 ASN QD 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.022 0 0
2 19 GLN QE 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
2 26 GLN QE 14 no 100.0 100.0 0.479 0.479 0.000 10 0 no 0.031 0 0
2 33 ASN QD 17 no 15.0 98.2 0.020 0.020 0.000 9 0 no 0.075 0 0
2 48 GLN QE 10 no 0.0 0.0 0.000 0.002 0.002 12 0 no 0.161 0 0
2 71 GLN QE 19 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 74 ILE QG 2 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.037 0 0
2 81 GLN QE 16 no 75.0 99.9 0.662 0.663 0.000 9 0 no 0.040 0 0
2 85 GLN QE 13 no 45.0 96.6 0.484 0.501 0.017 10 0 no 0.187 0 0
2 88 ASN QD 12 no 20.0 99.7 0.024 0.024 0.000 11 0 no 0.039 0 0
2 96 ASN QD 18 no 100.0 85.5 2.742 3.206 0.465 4 0 yes 1.719 4 6
2 99 ARG QH2 21 no 100.0 61.8 1.560 2.523 0.964 1 0 yes 2.024 7 8
2 100 ILE QG 5 no 95.0 98.8 0.004 0.004 0.000 14 0 no 0.022 0 0
2 120 GLN QE 1 no 100.0 0.5 0.000 0.010 0.010 17 0 no 0.193 0 0
2 126 ILE QG 9 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.038 0 0
2 135 ASN QD 8 no 75.0 96.8 0.098 0.102 0.003 12 0 no 0.204 0 0
2 142 ILE QG 4 no 100.0 100.0 0.225 0.225 0.000 14 0 no 0.000 0 0
2 143 GLN QE 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.038 0 0
2 145 ASN QD 6 no 100.0 97.0 0.832 0.858 0.026 12 0 no 0.157 0 0
stop_
save_
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