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 |
|
|
389762 |
1nvo   |
5747 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1nvo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 62
_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 14
_Stereo_assign_list.Total_e_low_states 0.151
_Stereo_assign_list.Total_e_high_states 6.470
_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 2 ASP QB 48 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.324 0 0
1 3 TYR QB 47 no 0.0 0.0 0.000 0.009 0.009 4 0 no 0.130 0 0
1 5 ARG QG 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 GLU QB 10 no 100.0 99.8 0.897 0.898 0.001 7 0 no 0.057 0 0
1 13 GLN QG 45 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.081 0 0
1 14 LEU QB 50 no 100.0 99.9 1.134 1.135 0.001 3 0 no 0.038 0 0
1 16 LYS QB 60 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.112 0 0
1 17 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 TYR QB 18 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.147 0 0
1 19 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.060 0 0
1 20 GLU QB 17 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.043 0 0
1 20 GLU QG 16 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 23 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 24 TYR QB 8 no 100.0 0.0 0.000 0.004 0.004 8 0 no 0.080 0 0
1 25 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 26 LYS QG 42 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.096 0 0
1 29 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 30 LEU QB 57 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.136 0 0
1 34 LEU QD 2 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 35 GLU QB 6 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.098 0 0
1 35 GLU QG 41 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 ASP QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 GLU QG 15 no 92.9 100.0 0.638 0.638 0.000 6 0 no 0.015 0 0
1 38 GLU QB 39 no 92.9 99.3 0.045 0.045 0.000 4 0 no 0.065 0 0
1 38 GLU QG 38 no 100.0 78.0 0.076 0.098 0.021 4 0 no 0.186 0 0
1 40 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 GLU QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 42 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 43 TRP QB 35 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.129 0 0
1 45 GLU QG 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.073 0 0
2 2 ASP QB 33 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.133 0 0
2 3 TYR QB 32 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.133 0 0
2 5 ARG QG 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 11 GLU QB 9 no 100.0 99.9 0.728 0.729 0.001 7 0 no 0.053 0 0
2 13 GLN QG 30 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
2 14 LEU QB 49 no 92.9 99.9 1.294 1.296 0.001 3 0 no 0.086 0 0
2 16 LYS QB 55 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.192 0 0
2 17 GLN QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 18 TYR QB 14 no 100.0 0.0 0.000 0.008 0.008 6 0 no 0.138 0 0
2 19 ARG QG 29 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.091 0 0
2 20 GLU QB 13 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.040 0 0
2 20 GLU QG 12 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 23 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 23 GLU QG 28 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 24 TYR QB 5 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.072 0 0
2 25 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 26 LYS QG 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
2 29 VAL QG 4 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
2 30 LEU QB 52 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.156 0 0
2 34 LEU QD 1 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
2 35 GLU QB 3 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.087 0 0
2 35 GLU QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 36 ASP QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 37 GLU QG 11 no 100.0 100.0 1.369 1.369 0.000 6 0 no 0.021 0 0
2 38 GLU QB 24 no 92.9 99.3 0.053 0.054 0.000 4 0 no 0.072 0 0
2 38 GLU QG 23 no 100.0 81.4 0.084 0.103 0.019 4 0 no 0.199 0 0
2 40 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 42 GLU QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.038 0 0
2 42 GLU QG 21 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 43 TRP QB 20 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.161 0 0
2 45 GLU QG 19 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.070 0 0
stop_
save_
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