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 |
|
|
594105 |
2mwj   |
25331 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.9
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 11.8
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 52.635
_Stereo_assign_list.Total_e_high_states 243.197
_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 GLN QB 13 no 70.0 31.2 0.052 0.167 0.115 8 1 no 0.685 0 1
1 2 GLN QE 2 no 100.0 86.8 6.306 7.268 0.962 13 7 yes 1.119 2 13
1 2 GLN QG 6 no 60.0 53.7 0.915 1.704 0.789 10 3 yes 1.149 1 10
1 3 SER QB 12 no 100.0 99.4 3.662 3.686 0.024 8 1 no 0.229 0 0
1 4 HIS QB 9 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 5 TYR QB 14 no 90.0 84.9 0.316 0.372 0.056 8 3 no 0.241 0 0
1 5 TYR QD 48 no 100.0 100.0 6.341 6.341 0.000 2 2 no 0.000 0 0
1 5 TYR QE 46 no 100.0 97.0 4.193 4.321 0.128 2 1 no 0.505 0 1
1 6 GLY QA 28 no 100.0 90.8 4.093 4.507 0.414 5 1 yes 0.941 0 6
1 7 GLN QB 34 no 80.0 81.6 0.010 0.013 0.002 4 1 no 0.087 0 0
1 7 GLN QE 4 no 100.0 96.8 2.872 2.966 0.094 11 5 no 0.402 0 0
1 7 GLN QG 1 no 100.0 75.2 18.441 24.510 6.070 13 7 no 0.000 0 0
1 8 CYS QB 26 no 100.0 99.1 1.545 1.559 0.014 5 0 no 0.304 0 0
1 9 GLY QA 21 no 100.0 8.8 0.014 0.155 0.141 7 2 no 0.417 0 0
1 10 GLY QA 41 no 100.0 92.5 1.203 1.301 0.098 3 0 no 0.573 0 2
1 11 ILE QG 25 no 100.0 78.5 0.226 0.288 0.062 5 0 no 0.427 0 0
1 12 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TYR QB 40 no 90.0 99.4 0.005 0.005 0.000 3 0 no 0.128 0 0
1 13 TYR QD 45 no 100.0 100.0 7.904 7.904 0.000 2 1 no 0.023 0 0
1 13 TYR QE 51 no 70.0 57.3 0.328 0.573 0.245 1 1 no 0.748 0 4
1 14 SER QB 39 no 20.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 15 GLY QA 29 no 100.0 95.7 2.412 2.519 0.107 5 3 no 0.404 0 0
1 16 PRO QB 19 no 100.0 95.4 2.161 2.264 0.103 7 1 no 0.619 0 2
1 16 PRO QD 44 no 100.0 95.3 1.115 1.170 0.055 3 2 no 0.180 0 0
1 18 VAL QG 17 no 100.0 100.0 2.130 2.130 0.000 7 0 no 0.050 0 0
1 19 CYS QB 11 no 100.0 98.9 0.853 0.863 0.009 8 0 no 0.147 0 0
1 22 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 24 no 100.0 0.0 0.000 0.001 0.001 5 0 no 0.086 0 0
1 26 GLN QB 38 no 100.0 99.5 0.168 0.169 0.001 3 0 no 0.084 0 0
1 26 GLN QE 36 no 30.0 64.5 0.004 0.006 0.002 4 4 no 0.142 0 0
1 26 GLN QG 23 no 60.0 53.1 0.189 0.356 0.167 6 3 no 0.886 0 2
1 27 VAL QG 5 no 100.0 100.0 2.031 2.031 0.000 10 0 no 0.000 0 0
1 28 LEU QB 50 no 100.0 100.0 0.001 0.001 0.000 1 1 no 0.076 0 0
1 28 LEU QD 15 no 100.0 23.8 6.997 29.399 22.402 8 4 no 0.000 0 0
1 29 ASN QD 33 no 70.0 97.8 0.075 0.077 0.002 4 1 no 0.131 0 0
1 30 PRO QB 43 yes 100.0 80.9 3.562 4.405 0.843 3 1 no 0.000 0 0
1 30 PRO QD 20 no 20.0 13.6 0.003 0.024 0.021 7 2 no 0.196 0 0
1 30 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 31 TYR QB 8 no 100.0 99.8 0.794 0.796 0.002 9 0 no 0.080 0 0
1 31 TYR QD 18 no 70.0 43.3 10.381 23.949 13.568 7 1 yes 3.912 44 49
1 31 TYR QE 37 no 70.0 45.2 4.337 9.588 5.250 3 0 yes 3.458 19 19
1 32 TYR QB 27 no 90.0 99.7 0.589 0.591 0.002 5 1 no 0.131 0 0
1 32 TYR QD 30 yes 100.0 100.0 33.921 33.933 0.012 5 4 no 0.257 0 0
1 32 TYR QE 16 yes 100.0 99.9 44.828 44.891 0.063 8 6 no 0.328 0 0
1 33 SER QB 3 no 100.0 93.8 9.751 10.397 0.646 12 1 yes 1.102 2 9
1 34 GLN QB 42 no 20.0 89.7 0.293 0.327 0.034 3 1 no 0.328 0 0
1 34 GLN QE 10 no 90.0 94.2 0.512 0.543 0.032 9 7 no 0.241 0 0
1 34 GLN QG 22 no 80.0 90.2 0.913 1.012 0.099 7 4 no 0.538 0 1
1 35 CYS QB 49 no 50.0 100.0 0.019 0.019 0.000 1 0 no 0.000 0 0
1 36 LEU QB 35 no 100.0 100.0 0.572 0.572 0.000 4 3 no 0.000 0 0
1 36 LEU QD 7 no 100.0 100.0 3.525 3.525 0.000 10 4 no 0.000 0 0
stop_
save_
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