NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
370829 |
1bzg   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bzg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 30
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 3.3
_Stereo_assign_list.Model_count 30
_Stereo_assign_list.Total_e_low_states 3.185
_Stereo_assign_list.Total_e_high_states 26.412
_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 3 SER QB 25 no 100.0 99.8 0.634 0.635 0.001 8 0 no 0.103 0 0
1 4 GLU QB 28 no 100.0 89.5 0.004 0.004 0.000 6 0 no 0.115 0 0
1 4 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 HIS QB 24 no 100.0 97.6 1.648 1.688 0.040 9 0 no 0.234 0 0
1 6 GLN QB 10 no 100.0 97.5 1.802 1.848 0.047 14 3 no 0.228 0 0
1 6 GLN QE 26 no 10.0 94.4 0.007 0.007 0.000 8 3 no 0.079 0 0
1 7 LEU QD 29 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.034 0 0
1 8 LEU QB 20 no 100.0 58.9 0.117 0.198 0.082 10 3 no 0.288 0 0
1 8 LEU QD 4 no 100.0 70.3 0.177 0.251 0.075 18 5 no 0.316 0 0
1 9 HIS QB 17 no 100.0 90.0 1.478 1.642 0.164 11 2 no 0.485 0 0
1 10 ASP QB 13 no 100.0 94.0 1.402 1.491 0.089 12 0 no 0.352 0 0
1 11 LYS QB 27 no 80.0 99.5 0.573 0.576 0.003 7 0 no 0.158 0 0
1 13 LYS QB 8 no 100.0 93.2 1.775 1.904 0.129 15 4 no 0.558 0 1
1 13 LYS QG 3 no 33.3 98.2 0.314 0.319 0.006 18 4 no 0.211 0 0
1 14 SER QB 16 no 66.7 92.6 0.522 0.563 0.042 11 0 no 0.417 0 0
1 15 ILE QG 11 no 50.0 87.5 0.511 0.584 0.073 13 0 no 0.583 0 1
1 16 GLN QE 23 no 73.3 99.5 1.105 1.111 0.005 9 0 no 0.252 0 0
1 18 LEU QD 12 no 73.3 100.0 1.310 1.310 0.000 13 2 no 0.063 0 0
1 19 ARG QB 2 no 100.0 99.1 2.781 2.807 0.025 20 0 no 0.207 0 0
1 20 ARG QB 5 no 93.3 97.3 2.458 2.526 0.067 17 0 no 0.400 0 0
1 21 ARG QB 1 no 100.0 99.7 2.293 2.300 0.007 23 2 no 0.159 0 0
1 22 PHE QB 6 no 100.0 89.5 1.155 1.291 0.136 16 4 no 0.292 0 0
1 23 PHE QB 19 no 100.0 86.5 0.676 0.782 0.106 10 0 no 0.248 0 0
1 24 LEU QD 7 no 100.0 0.0 0.000 2.029 2.029 15 2 yes 2.243 16 22
1 25 HIS QB 9 no 96.7 100.0 0.338 0.338 0.000 14 2 no 0.005 0 0
1 26 HIS QB 22 no 100.0 0.0 0.000 0.053 0.053 9 0 no 0.267 0 0
1 27 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.004 0 0
1 30 GLU QB 18 no 6.7 96.0 0.148 0.154 0.006 11 4 no 0.253 0 0
1 30 GLU QG 14 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.042 0 0
1 32 HIS QB 21 no 6.7 80.5 0.000 0.000 0.000 9 0 no 0.039 0 0
stop_
save_
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