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 |
|
|
563790 |
2luf   |
18519 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2luf
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 17.5
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 2.5
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 1.255
_Stereo_assign_list.Total_e_high_states 78.119
_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 SER QB 29 no 70.0 99.8 0.575 0.576 0.001 7 5 yes 1.207 2 7
1 2 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 2 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 2 PRO QG 35 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 3 PRO QB 12 no 60.0 100.0 0.033 0.033 0.000 11 8 no 0.000 0 0
1 3 PRO QD 23 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 3 PRO QG 32 no 100.0 0.0 0.000 0.000 0.000 5 3 no 0.000 0 0
1 4 PRO QB 20 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 4 PRO QD 8 no 60.0 55.7 0.048 0.087 0.038 12 9 no 0.304 0 0
1 4 PRO QG 30 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 5 ARG QB 15 no 90.0 100.0 0.028 0.028 0.000 10 3 no 0.417 0 0
1 5 ARG QD 34 no 90.0 100.0 0.082 0.082 0.000 4 3 no 0.654 0 2
1 5 ARG QG 26 no 90.0 83.4 0.004 0.004 0.001 7 2 no 0.192 0 0
1 6 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 7 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 SER QB 39 no 90.0 84.0 0.004 0.005 0.001 2 0 no 0.190 0 0
1 9 PRO QB 19 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 9 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 9 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 10 GLY QA 40 no 100.0 100.0 0.079 0.079 0.000 1 0 no 0.888 0 1
1 11 GLY QA 25 no 100.0 100.0 0.002 0.002 0.000 7 1 no 0.126 0 0
1 12 ASP QB 31 yes 100.0 99.9 1.611 1.612 0.001 5 1 no 0.068 0 0
1 13 LYS QB 21 no 10.0 100.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 13 LYS QD 33 yes 100.0 100.0 0.959 0.959 0.000 4 2 no 0.000 0 0
1 13 LYS QE 38 yes 80.0 99.9 0.885 0.885 0.000 3 3 no 0.065 0 0
1 13 LYS QG 16 no 100.0 96.8 0.089 0.092 0.003 10 4 no 0.327 0 0
1 14 LEU QB 6 yes 100.0 81.7 0.199 0.244 0.045 12 6 no 0.519 0 1
1 14 LEU QD 2 no 100.0 87.3 7.520 8.610 1.090 17 7 no 0.999 0 3
1 15 TRP QB 4 no 70.0 65.3 0.025 0.039 0.014 12 3 no 0.311 0 0
1 16 GLN QB 17 no 100.0 100.0 0.095 0.095 0.000 10 5 no 0.573 0 2
1 16 GLN QE 27 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 16 GLN QG 11 yes 100.0 99.9 3.098 3.102 0.004 11 5 no 0.088 0 0
1 17 ILE QG 9 no 90.0 99.4 0.000 0.000 0.000 11 0 no 0.002 0 0
1 18 TYR QB 14 no 100.0 100.0 0.017 0.017 0.000 10 3 no 0.000 0 0
1 18 TYR QD 5 no 100.0 100.0 27.966 27.972 0.006 12 4 no 0.151 0 0
1 18 TYR QE 13 no 100.0 100.0 18.322 18.322 0.000 10 2 no 0.027 0 0
1 19 LEU QB 10 yes 100.0 100.0 0.883 0.883 0.000 11 3 no 0.000 0 0
1 19 LEU QD 1 no 100.0 99.6 13.022 13.070 0.048 21 4 no 0.311 0 0
1 20 ASN QB 3 yes 100.0 99.5 0.797 0.801 0.004 15 4 no 0.091 0 0
1 20 ASN QD 7 no 100.0 100.0 0.520 0.520 0.000 12 8 no 0.052 0 0
stop_
save_
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