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 |
|
|
643041 |
6rls   |
34398 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6rls
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 0.070
_Stereo_assign_list.Total_e_high_states 88.723
_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' 4 no 100.0 100.0 4.976 4.977 0.001 15 3 no 0.062 0 0
1 1 DC Q4 50 no 100.0 99.9 1.913 1.916 0.003 5 0 no 0.072 0 0
1 1 DC Q5' 60 no 30.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
1 2 DG Q2' 10 no 100.0 100.0 1.004 1.004 0.000 12 3 no 0.000 0 0
1 2 DG Q2 74 no 100.0 100.0 1.230 1.231 0.000 1 0 no 0.054 0 0
1 2 DG Q5' 49 no 100.0 100.0 0.111 0.111 0.000 5 0 no 0.000 0 0
1 3 DT Q2' 14 no 100.0 99.8 3.639 3.646 0.007 11 0 no 0.122 0 0
1 3 DT Q5' 40 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.085 0 0
1 4 DC Q2' 13 no 100.0 100.0 2.242 2.242 0.000 11 0 no 0.000 0 0
1 4 DC Q4 39 no 100.0 37.2 0.000 0.000 0.000 7 0 no 0.056 0 0
1 4 DC Q5' 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 DT Q2' 34 no 100.0 100.0 1.148 1.148 0.000 8 0 no 0.000 0 0
1 5 DT Q5' 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 DC Q2' 16 no 100.0 100.0 2.054 2.054 0.000 11 1 no 0.000 0 0
1 6 DC Q4 20 no 100.0 99.8 2.080 2.084 0.004 10 2 no 0.088 0 0
1 7 DA Q2' 2 no 100.0 100.0 1.743 1.743 0.000 18 6 no 0.000 0 0
1 7 DA Q5' 48 no 20.0 26.8 0.001 0.002 0.002 5 0 no 0.064 0 0
1 7 DA Q6 32 no 100.0 99.9 3.686 3.688 0.002 9 2 no 0.073 0 0
1 8 DT Q2' 18 no 100.0 100.0 1.128 1.128 0.000 11 2 no 0.000 0 0
1 8 DT Q5' 24 no 100.0 100.0 0.075 0.075 0.000 10 4 no 0.000 0 0
1 9 DG Q2' 22 no 100.0 100.0 0.710 0.710 0.000 10 3 no 0.000 0 0
1 9 DG Q2 73 no 100.0 99.8 0.853 0.855 0.002 1 0 no 0.095 0 0
1 9 DG Q5' 47 no 100.0 98.3 0.077 0.079 0.001 5 0 no 0.063 0 0
1 10 DA Q2' 30 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 10 DA Q5' 36 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.011 0 0
1 10 DA Q6 59 no 100.0 100.0 2.403 2.403 0.000 3 0 no 0.033 0 0
1 11 DT Q2' 29 no 100.0 99.6 1.591 1.598 0.007 9 0 no 0.129 0 0
1 11 DT Q5' 28 no 100.0 100.0 1.067 1.067 0.000 9 0 no 0.000 0 0
1 12 DA Q2' 8 no 30.0 100.0 0.002 0.002 0.000 12 2 no 0.000 0 0
1 12 DA Q5' 58 no 90.0 99.7 0.026 0.026 0.000 3 0 no 0.032 0 0
1 12 DA Q6 67 no 100.0 100.0 2.695 2.696 0.001 2 0 no 0.073 0 0
1 13 DC Q2' 7 no 100.0 100.0 3.011 3.011 0.000 12 2 no 0.040 0 0
1 13 DC Q4 42 no 100.0 100.0 2.768 2.768 0.000 6 0 no 0.017 0 0
1 13 DC Q5' 53 no 100.0 7.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 14 DG Q2' 66 no 100.0 100.0 1.026 1.026 0.000 2 0 no 0.000 0 0
1 14 DG Q2 72 no 100.0 99.8 1.073 1.075 0.002 1 0 no 0.092 0 0
1 14 DG Q5' 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 1 DC Q2' 3 no 100.0 100.0 4.982 4.983 0.001 15 3 no 0.063 0 0
2 1 DC Q4 46 no 100.0 99.9 1.920 1.923 0.002 5 0 no 0.065 0 0
2 1 DC Q5' 57 no 30.0 100.0 0.011 0.011 0.000 3 0 no 0.000 0 0
2 2 DG Q2' 9 no 100.0 100.0 1.003 1.003 0.000 12 3 no 0.000 0 0
2 2 DG Q2 71 no 100.0 100.0 1.243 1.244 0.000 1 0 no 0.039 0 0
2 2 DG Q5' 45 no 100.0 100.0 0.112 0.112 0.000 5 0 no 0.000 0 0
2 3 DT Q2' 12 no 100.0 99.8 3.636 3.642 0.006 11 0 no 0.108 0 0
2 3 DT Q5' 38 no 100.0 0.0 0.000 0.003 0.003 7 0 no 0.085 0 0
2 4 DC Q2' 11 no 100.0 100.0 2.245 2.245 0.000 11 0 no 0.000 0 0
2 4 DC Q4 37 no 100.0 29.4 0.000 0.000 0.000 7 0 no 0.041 0 0
2 4 DC Q5' 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 5 DT Q2' 33 no 100.0 100.0 1.139 1.139 0.000 8 0 no 0.002 0 0
2 5 DT Q5' 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 6 DC Q2' 15 no 100.0 100.0 2.053 2.053 0.000 11 1 no 0.000 0 0
2 6 DC Q4 19 no 100.0 99.8 2.080 2.084 0.004 10 2 no 0.087 0 0
2 7 DA Q2' 1 no 100.0 100.0 1.742 1.742 0.000 18 6 no 0.000 0 0
2 7 DA Q5' 44 no 20.0 38.2 0.001 0.003 0.002 5 0 no 0.068 0 0
2 7 DA Q6 31 no 100.0 99.9 3.693 3.695 0.002 9 2 no 0.079 0 0
2 8 DT Q2' 17 no 100.0 100.0 1.128 1.128 0.000 11 2 no 0.000 0 0
2 8 DT Q5' 23 no 100.0 100.0 0.075 0.075 0.000 10 4 no 0.000 0 0
2 9 DG Q2' 21 no 100.0 100.0 0.714 0.714 0.000 10 3 no 0.000 0 0
2 9 DG Q2 70 no 100.0 99.8 0.850 0.852 0.002 1 0 no 0.094 0 0
2 9 DG Q5' 43 no 100.0 98.2 0.077 0.079 0.001 5 0 no 0.066 0 0
2 10 DA Q2' 27 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
2 10 DA Q5' 35 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.007 0 0
2 10 DA Q6 56 no 100.0 100.0 2.391 2.391 0.000 3 0 no 0.019 0 0
2 11 DT Q2' 26 no 100.0 99.6 1.594 1.601 0.007 9 0 no 0.144 0 0
2 11 DT Q5' 25 no 100.0 100.0 1.067 1.067 0.000 9 0 no 0.000 0 0
2 12 DA Q2' 6 no 35.0 100.0 0.001 0.001 0.000 12 2 no 0.000 0 0
2 12 DA Q5' 55 no 90.0 99.8 0.025 0.025 0.000 3 0 no 0.031 0 0
2 12 DA Q6 63 no 100.0 100.0 2.688 2.689 0.001 2 0 no 0.054 0 0
2 13 DC Q2' 5 no 100.0 100.0 3.006 3.006 0.000 12 2 no 0.035 0 0
2 13 DC Q4 41 no 100.0 100.0 2.741 2.741 0.000 6 0 no 0.015 0 0
2 13 DC Q5' 51 no 100.0 6.5 0.000 0.001 0.001 4 0 no 0.064 0 0
2 14 DG Q2' 62 no 100.0 100.0 1.029 1.029 0.000 2 0 no 0.000 0 0
2 14 DG Q2 69 no 100.0 99.8 1.062 1.064 0.002 1 0 no 0.073 0 0
2 14 DG Q5' 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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