NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
381007 |
1irz   |
5174 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1irz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 3.3
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.591
_Stereo_assign_list.Total_e_high_states 32.689
_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 8 VAL QG 16 no 33.3 100.0 0.055 0.055 0.000 11 1 no 0.007 0 0
1 9 LEU QB 23 no 100.0 98.9 0.204 0.206 0.002 10 4 no 0.086 0 0
1 9 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 10 TRP QB 32 no 100.0 100.0 0.319 0.319 0.000 8 0 no 0.000 0 0
1 12 HIS QB 58 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.030 0 0
1 13 GLU QB 31 no 100.0 98.5 0.101 0.103 0.002 8 0 no 0.066 0 0
1 14 LEU QB 57 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 14 LEU QD 21 no 80.0 99.4 0.016 0.016 0.000 10 4 no 0.034 0 0
1 15 HIS QB 34 no 100.0 100.0 0.529 0.529 0.000 7 0 no 0.018 0 0
1 16 ASN QB 30 no 100.0 100.0 2.678 2.678 0.000 8 0 no 0.004 0 0
1 17 LYS QB 11 no 100.0 100.0 4.546 4.546 0.000 13 4 no 0.022 0 0
1 17 LYS QD 59 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 LYS QG 33 no 100.0 100.0 0.436 0.436 0.000 8 4 no 0.007 0 0
1 18 PHE QB 17 no 53.3 27.7 0.256 0.927 0.670 11 2 no 0.703 0 6
1 18 PHE QD 46 yes 80.0 77.0 0.623 0.809 0.187 3 2 no 0.703 0 6
1 19 LEU QB 8 no 100.0 100.0 1.313 1.313 0.000 14 4 no 0.000 0 0
1 19 LEU QD 20 no 73.3 100.0 0.015 0.015 0.000 10 4 no 0.000 0 0
1 22 VAL QG 6 no 86.7 94.8 0.093 0.098 0.005 14 0 no 0.155 0 0
1 23 ASP QB 29 no 100.0 83.9 0.086 0.103 0.017 8 0 no 0.107 0 0
1 24 HIS QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 25 LEU QB 3 no 100.0 100.0 2.050 2.051 0.001 16 4 no 0.040 0 0
1 25 LEU QD 1 no 100.0 100.0 2.595 2.595 0.000 18 4 no 0.000 0 0
1 26 GLY QA 39 no 100.0 100.0 0.522 0.522 0.000 5 0 no 0.000 0 0
1 27 VAL QG 24 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 28 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ARG QB 38 no 100.0 100.0 0.140 0.140 0.000 5 0 no 0.000 0 0
1 31 VAL QG 13 no 100.0 10.3 0.000 0.000 0.000 12 1 no 0.050 0 0
1 32 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 33 LYS QB 44 no 100.0 96.5 0.106 0.109 0.004 4 0 no 0.077 0 0
1 34 LYS QB 43 no 100.0 100.0 0.861 0.861 0.000 4 0 no 0.000 0 0
1 35 ILE QG 28 no 100.0 100.0 0.340 0.340 0.000 8 0 no 0.000 0 0
1 36 LEU QB 7 no 100.0 100.0 0.464 0.464 0.000 14 4 no 0.000 0 0
1 36 LEU QD 9 no 100.0 100.0 1.355 1.355 0.000 14 6 no 0.000 0 0
1 37 ASP QB 53 no 86.7 100.0 0.088 0.088 0.000 2 0 no 0.000 0 0
1 38 LEU QB 10 no 100.0 100.0 0.910 0.910 0.000 13 4 no 0.000 0 0
1 38 LEU QD 18 no 100.0 0.0 0.000 0.002 0.002 11 4 no 0.130 0 0
1 39 MET QG 37 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 40 ASN QB 42 no 100.0 100.0 0.103 0.103 0.000 4 0 no 0.000 0 0
1 41 VAL QG 2 no 100.0 100.0 1.557 1.557 0.000 18 7 no 0.041 0 0
1 42 ASP QB 52 no 0.0 0.0 0.000 0.007 0.007 2 0 no 0.154 0 0
1 43 LYS QG 61 no 66.7 100.0 0.083 0.083 0.000 1 0 no 0.015 0 0
1 44 LEU QB 41 no 100.0 100.0 0.742 0.742 0.000 5 1 no 0.014 0 0
1 44 LEU QD 35 no 66.7 100.0 0.038 0.038 0.000 6 2 no 0.000 0 0
1 47 GLU QB 51 no 86.7 100.0 0.426 0.426 0.000 2 0 no 0.000 0 0
1 48 ASN QB 27 no 100.0 100.0 1.412 1.412 0.000 8 0 no 0.000 0 0
1 49 VAL QG 5 no 33.3 100.0 0.040 0.040 0.000 15 1 no 0.000 0 0
1 52 HIS QB 26 no 100.0 100.0 0.604 0.604 0.000 8 0 no 0.012 0 0
1 53 LEU QB 14 no 100.0 100.0 0.726 0.726 0.000 12 4 no 0.027 0 0
1 53 LEU QD 4 no 6.7 100.0 0.002 0.002 0.000 16 5 no 0.000 0 0
1 54 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 55 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 56 PHE QB 19 no 60.0 3.1 0.022 0.711 0.689 10 2 no 0.019 0 0
1 56 PHE QD 45 yes 100.0 100.0 2.874 2.874 0.000 3 2 no 0.001 0 0
1 57 ARG QB 48 no 100.0 100.0 0.662 0.662 0.000 2 0 no 0.000 0 0
1 57 ARG QG 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 VAL QG 12 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 60 LEU QB 15 no 100.0 99.6 0.828 0.832 0.003 12 5 no 0.077 0 0
1 60 LEU QD 25 no 100.0 0.0 0.000 0.000 0.000 9 4 no 0.000 0 0
1 62 LYS QB 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 VAL QG 40 no 53.3 100.0 0.280 0.280 0.000 5 1 no 0.000 0 0
stop_
save_
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