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 |
|
|
643036 |
6fy6   |
34244 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6fy6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.011
_Stereo_assign_list.Total_e_high_states 68.554
_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 DC Q2' 40 no 100.0 100.0 0.636 0.636 0.000 4 0 no 0.000 0 0
1 1 DC Q4 28 no 100.0 100.0 2.042 2.043 0.001 6 1 no 0.076 0 0
1 1 DC Q5' 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 2 DG Q2' 26 no 100.0 100.0 0.552 0.552 0.000 6 0 no 0.000 0 0
1 2 DG Q2 74 no 100.0 99.9 1.475 1.476 0.001 1 0 no 0.088 0 0
1 2 DG Q5' 52 no 100.0 100.0 0.320 0.320 0.000 3 0 no 0.000 0 0
1 3 DT Q2' 2 no 100.0 100.0 0.522 0.522 0.000 9 0 no 0.000 0 0
1 3 DT Q5' 51 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 4 DC Q2' 6 no 100.0 100.0 1.022 1.022 0.000 8 0 no 0.000 0 0
1 4 DC Q4 50 no 50.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
1 4 DC Q5' 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 DT Q2' 25 no 100.0 100.0 1.307 1.307 0.000 6 0 no 0.000 0 0
1 5 DT Q5' 39 no 95.0 100.0 0.078 0.078 0.000 4 0 no 0.000 0 0
1 6 DC Q2' 32 no 100.0 100.0 0.837 0.837 0.000 5 0 no 0.000 0 0
1 6 DC Q4 24 no 100.0 100.0 2.618 2.618 0.000 6 0 no 0.058 0 0
1 7 DA Q2' 5 no 100.0 100.0 0.664 0.664 0.000 8 0 no 0.000 0 0
1 7 DA Q5' 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 DA Q6 31 no 100.0 100.0 3.693 3.693 0.000 5 0 no 0.016 0 0
1 8 DT Q2' 23 no 100.0 100.0 0.798 0.798 0.000 6 0 no 0.000 0 0
1 8 DT Q5' 22 no 100.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0
1 9 DG Q2' 38 no 100.0 100.0 0.700 0.700 0.000 4 0 no 0.000 0 0
1 9 DG Q2 72 no 100.0 99.9 1.323 1.324 0.001 1 0 no 0.089 0 0
1 9 DG Q5' 62 no 100.0 100.0 0.108 0.108 0.000 2 0 no 0.000 0 0
1 10 DA Q2' 21 no 100.0 100.0 0.714 0.714 0.000 6 0 no 0.000 0 0
1 10 DA Q5' 37 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
1 10 DA Q6 49 no 100.0 100.0 3.547 3.548 0.001 3 0 no 0.060 0 0
1 11 DT Q2' 20 no 100.0 100.0 0.923 0.923 0.000 6 0 no 0.000 0 0
1 11 DT Q5' 48 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 12 DA Q2' 19 no 100.0 100.0 1.008 1.008 0.000 6 0 no 0.000 0 0
1 12 DA Q5' 61 no 100.0 99.8 0.347 0.348 0.001 2 0 no 0.080 0 0
1 12 DA Q6 47 no 100.0 100.0 2.724 2.724 0.000 3 0 no 0.028 0 0
1 13 DC Q2' 18 no 100.0 100.0 0.877 0.877 0.000 6 0 no 0.000 0 0
1 13 DC Q4 8 no 100.0 100.0 2.844 2.844 0.000 7 1 no 0.031 0 0
1 13 DC Q5' 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 DG Q2' 59 no 100.0 100.0 0.936 0.936 0.000 2 0 no 0.000 0 0
1 14 DG Q2 71 no 100.0 99.9 1.338 1.339 0.001 1 0 no 0.104 0 0
1 14 DG Q5' 70 no 90.0 100.0 0.118 0.118 0.000 1 0 no 0.001 0 0
2 1 DC Q2' 36 no 100.0 100.0 0.633 0.633 0.000 4 0 no 0.000 0 0
2 1 DC Q4 27 no 100.0 100.0 2.045 2.046 0.000 6 1 no 0.064 0 0
2 1 DC Q5' 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 DG Q2' 17 no 100.0 100.0 0.550 0.550 0.000 6 0 no 0.000 0 0
2 2 DG Q2 69 no 100.0 99.9 1.484 1.485 0.001 1 0 no 0.082 0 0
2 2 DG Q5' 46 no 100.0 100.0 0.320 0.320 0.000 3 0 no 0.000 0 0
2 3 DT Q2' 1 no 100.0 100.0 0.524 0.524 0.000 9 0 no 0.000 0 0
2 3 DT Q5' 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 4 DC Q2' 4 no 100.0 100.0 1.018 1.018 0.000 8 0 no 0.000 0 0
2 4 DC Q4 44 no 55.0 100.0 0.066 0.066 0.000 3 0 no 0.000 0 0
2 4 DC Q5' 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 5 DT Q2' 16 no 100.0 100.0 1.304 1.304 0.000 6 0 no 0.000 0 0
2 5 DT Q5' 35 no 95.0 100.0 0.078 0.078 0.000 4 0 no 0.000 0 0
2 6 DC Q2' 30 no 100.0 100.0 0.838 0.838 0.000 5 0 no 0.000 0 0
2 6 DC Q4 15 no 100.0 100.0 2.621 2.621 0.001 6 0 no 0.069 0 0
2 7 DA Q2' 3 no 100.0 100.0 0.664 0.664 0.000 8 0 no 0.000 0 0
2 7 DA Q5' 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 7 DA Q6 29 no 100.0 100.0 3.700 3.700 0.000 5 0 no 0.016 0 0
2 8 DT Q2' 14 no 100.0 100.0 0.797 0.797 0.000 6 0 no 0.000 0 0
2 8 DT Q5' 13 no 100.0 100.0 0.043 0.043 0.000 6 0 no 0.000 0 0
2 9 DG Q2' 34 no 100.0 100.0 0.700 0.700 0.000 4 0 no 0.000 0 0
2 9 DG Q2 67 no 100.0 99.9 1.329 1.330 0.001 1 0 no 0.091 0 0
2 9 DG Q5' 56 no 100.0 100.0 0.111 0.111 0.000 2 0 no 0.000 0 0
2 10 DA Q2' 12 no 100.0 100.0 0.713 0.713 0.000 6 0 no 0.000 0 0
2 10 DA Q5' 33 no 100.0 100.0 0.089 0.089 0.000 4 0 no 0.000 0 0
2 10 DA Q6 43 no 100.0 100.0 3.551 3.552 0.000 3 0 no 0.051 0 0
2 11 DT Q2' 11 no 100.0 100.0 0.921 0.921 0.000 6 0 no 0.000 0 0
2 11 DT Q5' 42 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 12 DA Q2' 10 no 100.0 100.0 1.012 1.012 0.000 6 0 no 0.000 0 0
2 12 DA Q5' 55 no 100.0 99.8 0.349 0.350 0.001 2 0 no 0.083 0 0
2 12 DA Q6 41 no 100.0 100.0 2.708 2.708 0.000 3 0 no 0.026 0 0
2 13 DC Q2' 9 no 100.0 100.0 0.876 0.876 0.000 6 0 no 0.000 0 0
2 13 DC Q4 7 no 100.0 100.0 2.826 2.826 0.000 7 1 no 0.025 0 0
2 13 DC Q5' 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 14 DG Q2' 53 no 100.0 100.0 0.934 0.934 0.000 2 0 no 0.000 0 0
2 14 DG Q2 66 no 100.0 99.9 1.347 1.348 0.001 1 0 no 0.104 0 0
2 14 DG Q5' 65 no 90.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
stop_
save_
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