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 |
|
|
562047 |
2m54   |
16138 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m54
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 0.023
_Stereo_assign_list.Total_e_high_states 68.996
_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 DT Q2' 2 no 100.0 100.0 1.631 1.631 0.000 13 2 no 0.000 0 0
1 1 DT Q5' 22 no 100.0 99.9 0.499 0.499 0.000 7 0 no 0.050 0 0
1 2 DT Q2' 16 no 100.0 99.9 0.463 0.463 0.000 8 1 no 0.066 0 0
1 2 DT Q5' 18 no 90.0 72.0 0.011 0.015 0.004 8 2 no 0.142 0 0
1 3 DA Q2' 26 no 100.0 100.0 2.515 2.515 0.000 7 3 no 0.066 0 0
1 3 DA Q5' 48 no 100.0 99.7 0.032 0.032 0.000 3 0 no 0.038 0 0
1 3 DA Q6 70 no 100.0 100.0 2.349 2.350 0.000 1 0 no 0.040 0 0
1 4 DA Q2' 15 no 100.0 99.9 0.724 0.724 0.001 8 1 no 0.064 0 0
1 4 DA Q5' 42 no 50.0 100.0 0.019 0.019 0.000 5 2 no 0.000 0 0
1 4 DA Q6 69 no 100.0 100.0 2.846 2.847 0.001 1 0 no 0.049 0 0
1 5 DT Q2' 6 no 100.0 99.8 0.582 0.583 0.001 10 2 no 0.064 0 0
1 5 DT Q5' 32 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.068 0 0
1 6 DT Q2' 12 no 100.0 100.0 0.592 0.592 0.000 8 0 no 0.000 0 0
1 6 DT Q5' 54 no 80.0 58.2 0.003 0.005 0.002 3 1 no 0.144 0 0
1 7 DT Q2' 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 DT Q5' 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 11 DA Q2' 38 no 100.0 100.0 0.809 0.809 0.000 5 1 no 0.010 0 0
1 11 DA Q5' 68 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 DA Q6 67 no 100.0 100.0 2.659 2.659 0.000 1 0 no 0.036 0 0
1 12 DA Q2' 28 no 100.0 100.0 2.415 2.415 0.000 6 1 no 0.000 0 0
1 12 DA Q5' 53 no 20.0 99.9 0.006 0.006 0.000 3 1 no 0.010 0 0
1 12 DA Q6 66 no 100.0 100.0 2.562 2.562 0.000 1 0 no 0.033 0 0
1 13 DA Q2' 10 no 100.0 100.0 1.844 1.844 0.000 9 2 no 0.000 0 0
1 13 DA Q5' 37 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 13 DA Q6 65 no 100.0 100.0 2.432 2.432 0.000 1 0 no 0.037 0 0
1 14 DT Q2' 4 no 100.0 100.0 0.009 0.009 0.000 12 4 no 0.000 0 0
1 14 DT Q5' 36 no 100.0 100.0 0.000 0.000 0.000 5 1 no 0.060 0 0
1 15 DT Q2' 8 no 100.0 100.0 2.444 2.444 0.000 10 3 no 0.037 0 0
1 15 DT Q5' 24 no 90.0 100.0 0.043 0.043 0.000 7 2 no 0.000 0 0
1 16 DA Q2' 20 no 100.0 100.0 0.985 0.985 0.000 8 3 no 0.051 0 0
1 16 DA Q5' 41 no 95.0 99.9 0.089 0.089 0.000 5 2 no 0.037 0 0
1 16 DA Q6 64 no 100.0 100.0 2.404 2.405 0.000 1 0 no 0.050 0 0
1 17 DA Q2' 52 no 100.0 100.0 1.237 1.237 0.000 3 1 no 0.000 0 0
1 17 DA Q5' 30 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.051 0 0
1 17 DA Q6 63 no 100.0 100.0 2.628 2.629 0.000 1 0 no 0.052 0 0
2 1 DT Q2' 1 no 100.0 100.0 1.625 1.625 0.000 13 2 no 0.011 0 0
2 1 DT Q5' 21 no 100.0 99.9 0.499 0.500 0.000 7 0 no 0.055 0 0
2 2 DT Q2' 14 no 100.0 99.9 0.464 0.465 0.000 8 1 no 0.066 0 0
2 2 DT Q5' 17 no 90.0 73.2 0.010 0.014 0.004 8 2 no 0.138 0 0
2 3 DA Q2' 25 no 100.0 100.0 2.524 2.525 0.000 7 3 no 0.066 0 0
2 3 DA Q5' 46 no 100.0 99.6 0.029 0.029 0.000 3 0 no 0.038 0 0
2 3 DA Q6 62 no 100.0 100.0 2.322 2.322 0.000 1 0 no 0.035 0 0
2 4 DA Q2' 13 no 100.0 99.9 0.722 0.723 0.001 8 1 no 0.069 0 0
2 4 DA Q5' 40 no 50.0 100.0 0.020 0.020 0.000 5 2 no 0.000 0 0
2 4 DA Q6 61 no 100.0 100.0 2.822 2.822 0.001 1 0 no 0.047 0 0
2 5 DT Q2' 5 no 100.0 99.8 0.584 0.585 0.001 10 2 no 0.069 0 0
2 5 DT Q5' 31 no 100.0 100.0 0.000 0.000 0.000 5 0 no 0.050 0 0
2 6 DT Q2' 11 no 100.0 100.0 0.598 0.598 0.000 8 0 no 0.000 0 0
2 6 DT Q5' 51 no 90.0 62.0 0.003 0.005 0.002 3 1 no 0.144 0 0
2 7 DT Q2' 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 7 DT Q5' 45 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
2 11 DA Q2' 35 no 100.0 100.0 0.814 0.814 0.000 5 1 no 0.010 0 0
2 11 DA Q5' 60 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.004 0 0
2 11 DA Q6 59 no 100.0 100.0 2.643 2.643 0.000 1 0 no 0.028 0 0
2 12 DA Q2' 27 no 100.0 100.0 1.414 1.414 0.000 6 1 no 0.000 0 0
2 12 DA Q5' 50 no 20.0 99.9 0.005 0.005 0.000 3 1 no 0.010 0 0
2 12 DA Q6 58 no 100.0 100.0 2.557 2.557 0.000 1 0 no 0.025 0 0
2 13 DA Q2' 9 no 100.0 100.0 1.856 1.856 0.000 9 2 no 0.000 0 0
2 13 DA Q5' 34 no 90.0 100.0 0.221 0.221 0.000 5 1 no 0.000 0 0
2 13 DA Q6 57 no 100.0 100.0 2.405 2.405 0.000 1 0 no 0.034 0 0
2 14 DT Q2' 3 no 100.0 100.0 0.009 0.009 0.000 12 4 no 0.000 0 0
2 14 DT Q5' 33 no 100.0 100.0 0.125 0.125 0.000 5 1 no 0.000 0 0
2 15 DT Q2' 7 no 100.0 100.0 2.452 2.452 0.000 10 3 no 0.055 0 0
2 15 DT Q5' 23 no 90.0 100.0 0.042 0.042 0.000 7 2 no 0.000 0 0
2 16 DA Q2' 19 no 100.0 100.0 0.978 0.978 0.000 8 3 no 0.058 0 0
2 16 DA Q5' 39 no 90.0 99.8 0.091 0.091 0.000 5 2 no 0.055 0 0
2 16 DA Q6 56 no 100.0 100.0 2.435 2.436 0.000 1 0 no 0.053 0 0
2 17 DA Q2' 49 no 100.0 100.0 1.238 1.238 0.000 3 1 no 0.000 0 0
2 17 DA Q5' 29 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.058 0 0
2 17 DA Q6 55 no 100.0 100.0 2.631 2.631 0.000 1 0 no 0.059 0 0
stop_
save_
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