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 |
|
|
621616 |
5wod   |
30320 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5wod
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 0.693
_Stereo_assign_list.Total_e_high_states 4.111
_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 PRO QB 16 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 2 PRO QD 1 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 2 PRO QG 15 no 20.0 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 3 GLU QB 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 3 GLU QG 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 ARG QB 2 no 100.0 100.0 0.000 0.000 0.000 10 0 no 0.040 0 0
1 5 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 ARG QG 26 no 100.0 53.9 0.049 0.092 0.042 6 0 no 0.257 0 0
1 7 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 GLN QG 13 no 20.0 60.4 0.006 0.010 0.004 8 4 no 0.160 0 0
1 8 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 LEU QD 6 no 95.0 84.4 0.642 0.760 0.118 9 0 no 0.459 0 0
1 9 LEU QB 24 no 50.0 93.3 0.149 0.159 0.011 6 0 no 0.256 0 0
1 9 LEU QD 23 no 80.0 96.9 1.748 1.804 0.057 6 0 no 0.253 0 0
1 14 LYS QB 11 no 55.0 94.4 0.093 0.099 0.005 8 0 no 0.150 0 0
1 14 LYS QG 39 no 35.0 99.6 0.003 0.003 0.000 2 0 no 0.012 0 0
1 16 ASP QB 10 no 100.0 1.4 0.000 0.010 0.010 8 0 no 0.188 0 0
1 17 GLU QB 9 no 40.0 71.0 0.018 0.025 0.007 8 0 no 0.178 0 0
1 17 GLU QG 31 no 55.0 58.1 0.051 0.088 0.037 4 0 no 0.302 0 0
1 18 LEU QB 29 no 95.0 92.8 0.002 0.002 0.000 5 0 no 0.080 0 0
1 18 LEU QD 22 no 65.0 72.7 0.144 0.199 0.054 6 0 no 0.300 0 0
1 20 CYS QB 38 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 21 PRO QB 14 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 21 PRO QD 3 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 21 PRO QG 28 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 24 ARG QB 5 no 15.0 98.6 0.066 0.067 0.001 9 0 no 0.107 0 0
1 24 ARG QD 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QG 21 no 70.0 66.5 0.004 0.007 0.002 6 0 no 0.085 0 0
1 26 GLN QE 34 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 26 GLN QG 12 no 35.0 73.7 0.023 0.032 0.008 8 4 no 0.173 0 0
1 27 LEU QB 20 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.035 0 0
1 27 LEU QD 4 no 85.0 58.4 0.223 0.381 0.158 9 0 no 0.334 0 0
1 28 LEU QB 19 no 100.0 83.7 0.131 0.157 0.026 6 0 no 0.290 0 0
1 28 LEU QD 18 no 90.0 19.6 0.017 0.088 0.071 6 0 no 0.276 0 0
1 33 LYS QB 8 no 100.0 82.8 0.002 0.002 0.000 8 0 no 0.123 0 0
1 35 ASP QB 7 no 100.0 96.7 0.001 0.001 0.000 8 0 no 0.134 0 0
1 36 GLU QG 30 no 40.0 62.0 0.028 0.045 0.017 4 0 no 0.262 0 0
1 37 LEU QB 17 no 35.0 91.4 0.007 0.007 0.001 6 0 no 0.066 0 0
1 37 LEU QD 36 no 85.0 8.7 0.006 0.069 0.063 3 0 no 0.315 0 0
stop_
save_
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