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 |
|
|
388714 |
1n8x   |
5773 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n8x
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_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 20
_Stereo_assign_list.Total_e_low_states 0.034
_Stereo_assign_list.Total_e_high_states 68.050
_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 G Q2 60 no 100.0 99.9 1.858 1.860 0.002 2 0 no 0.060 0 0
1 1 G Q5' 35 no 100.0 100.0 0.156 0.156 0.000 3 0 no 0.000 0 0
1 2 G Q2 59 no 100.0 100.0 2.274 2.275 0.001 2 0 no 0.057 0 0
1 2 G Q5' 34 no 100.0 100.0 0.142 0.142 0.000 3 0 no 0.000 0 0
1 3 A Q5' 33 no 100.0 100.0 0.181 0.181 0.000 3 0 no 0.000 0 0
1 3 A Q6 58 no 100.0 100.0 2.690 2.690 0.000 2 0 no 0.020 0 0
1 4 C Q4 57 no 100.0 100.0 2.917 2.917 0.000 2 0 no 0.047 0 0
1 4 C Q5' 32 no 100.0 100.0 0.171 0.171 0.000 3 0 no 0.000 0 0
1 5 U Q5' 31 no 100.0 100.0 0.159 0.159 0.000 3 0 no 0.000 0 0
1 6 C Q4 56 no 100.0 100.0 2.675 2.675 0.000 2 0 no 0.015 0 0
1 6 C Q5' 30 no 100.0 100.0 0.146 0.146 0.000 3 0 no 0.000 0 0
1 7 G Q2 55 no 100.0 100.0 2.325 2.325 0.000 2 0 no 0.039 0 0
1 7 G Q5' 29 no 100.0 100.0 0.109 0.109 0.000 3 0 no 0.000 0 0
1 8 G Q5' 28 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.020 0 0
1 9 C Q4 54 no 100.0 100.0 2.815 2.815 0.000 2 0 no 0.018 0 0
1 9 C Q5' 27 no 100.0 100.0 0.217 0.217 0.000 3 0 no 0.000 0 0
1 10 U Q5' 26 no 100.0 100.0 0.118 0.118 0.000 3 0 no 0.000 0 0
1 11 U Q5' 25 no 100.0 100.0 0.115 0.115 0.000 3 0 no 0.000 0 0
1 12 G Q2 53 no 100.0 99.9 2.283 2.285 0.001 2 0 no 0.057 0 0
1 12 G Q5' 24 no 100.0 100.0 0.128 0.128 0.000 3 0 no 0.000 0 0
1 13 C Q4 52 no 100.0 100.0 2.641 2.641 0.000 2 0 no 0.019 0 0
1 13 C Q5' 23 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
1 14 U Q5' 22 no 100.0 100.0 0.143 0.143 0.000 3 0 no 0.000 0 0
1 15 G Q2 51 no 100.0 100.0 2.361 2.361 0.000 2 0 no 0.033 0 0
1 15 G Q5' 21 no 100.0 100.0 0.112 0.112 0.000 3 0 no 0.000 0 0
1 16 G Q2 50 no 100.0 99.9 2.100 2.103 0.003 2 0 no 0.078 0 0
1 16 G Q5' 20 no 100.0 100.0 0.174 0.174 0.000 3 0 no 0.000 0 0
1 17 A Q5' 2 no 100.0 100.0 0.397 0.397 0.000 5 1 no 0.000 0 0
1 18 G Q5' 19 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
1 19 A Q5' 18 no 100.0 99.0 0.082 0.083 0.001 3 0 no 0.077 0 0
1 19 A Q6 49 no 100.0 100.0 2.061 2.062 0.001 2 0 no 0.056 0 0
1 20 C Q4 48 no 100.0 100.0 2.794 2.794 0.000 2 0 no 0.028 0 0
1 20 C Q5' 17 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 21 G Q5' 16 no 100.0 100.0 0.127 0.127 0.000 3 0 no 0.000 0 0
1 22 G Q2 47 no 100.0 100.0 2.197 2.197 0.000 2 0 no 0.025 0 0
1 22 G Q5' 15 no 100.0 100.0 0.132 0.132 0.000 3 0 no 0.000 0 0
1 23 C Q4 46 no 100.0 100.0 2.808 2.808 0.000 2 0 no 0.031 0 0
1 23 C Q5' 14 no 100.0 100.0 0.128 0.128 0.000 3 0 no 0.000 0 0
1 24 A Q5' 13 no 100.0 100.0 0.122 0.122 0.000 3 0 no 0.000 0 0
1 24 A Q6 45 no 100.0 100.0 2.679 2.679 0.000 2 0 no 0.015 0 0
1 25 A Q5' 12 no 100.0 100.0 0.138 0.138 0.000 3 0 no 0.000 0 0
1 25 A Q6 44 no 100.0 100.0 2.605 2.605 0.000 2 0 no 0.023 0 0
1 26 G Q2 43 no 100.0 100.0 2.368 2.368 0.000 2 0 no 0.029 0 0
1 26 G Q5' 11 no 100.0 100.0 0.125 0.125 0.000 3 0 no 0.000 0 0
1 27 A Q5' 10 no 100.0 100.0 0.247 0.247 0.000 3 0 no 0.000 0 0
1 27 A Q6 42 no 100.0 100.0 2.355 2.355 0.000 2 0 no 0.023 0 0
1 28 G Q5' 9 no 95.0 98.4 0.153 0.155 0.002 3 0 no 0.178 0 0
1 30 C Q4 41 no 100.0 100.0 2.723 2.723 0.000 2 0 no 0.019 0 0
1 30 C Q5' 1 no 100.0 97.6 0.814 0.834 0.020 6 0 no 0.183 0 0
1 31 G Q2 40 no 100.0 100.0 2.227 2.227 0.000 2 0 no 0.040 0 0
1 31 G Q5' 8 no 100.0 100.0 0.155 0.155 0.000 3 0 no 0.000 0 0
1 32 A Q5' 7 no 100.0 100.0 0.124 0.124 0.000 3 0 no 0.000 0 0
1 32 A Q6 39 no 100.0 100.0 2.674 2.674 0.000 2 0 no 0.008 0 0
1 33 G Q2 38 no 100.0 100.0 2.516 2.517 0.000 2 0 no 0.052 0 0
1 33 G Q5' 6 no 100.0 100.0 0.092 0.092 0.000 3 0 no 0.000 0 0
1 34 U Q5' 5 no 100.0 100.0 0.123 0.123 0.000 3 0 no 0.000 0 0
1 35 C Q4 37 no 100.0 100.0 2.779 2.779 0.000 2 0 no 0.017 0 0
1 35 C Q5' 4 no 100.0 100.0 0.126 0.126 0.000 3 0 no 0.000 0 0
1 36 C Q4 36 no 100.0 100.0 2.449 2.449 0.000 2 0 no 0.030 0 0
1 36 C Q5' 3 no 100.0 100.0 0.129 0.129 0.000 3 0 no 0.000 0 0
stop_
save_
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