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 |
|
|
388322 |
1n0z   |
5667 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1n0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 7
_Stereo_assign_list.Deassign_percentage 15.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.006
_Stereo_assign_list.Total_e_high_states 18.944
_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 MET QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 MET QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 SER QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LYS QB 26 no 65.0 38.4 0.040 0.104 0.064 9 5 yes 1.024 1 2
1 6 LYS QE 46 no 40.0 6.1 0.006 0.104 0.098 1 1 no 0.042 0 0
1 6 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 7 ASN QB 30 no 100.0 0.0 0.000 0.000 0.000 7 2 no 0.000 0 0
1 7 ASN QD 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 PHE QB 33 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.170 0 0
1 9 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 9 ARG QG 19 no 100.0 100.0 0.001 0.001 0.000 11 2 no 0.100 0 0
1 11 SER QB 40 no 45.0 64.9 0.109 0.167 0.059 3 1 no 0.604 0 2
1 12 ASP QB 29 no 25.0 67.9 0.050 0.074 0.024 7 1 no 0.308 0 0
1 13 GLY QA 37 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.188 0 0
1 14 ASP QB 28 no 25.0 83.9 0.023 0.028 0.004 8 0 no 0.194 0 0
1 15 TRP QB 14 no 95.0 98.6 0.265 0.269 0.004 13 2 no 0.256 0 0
1 17 CYS QB 1 yes 75.0 56.7 0.448 0.790 0.342 23 10 yes 1.571 1 4
1 18 PRO QB 23 yes 100.0 100.0 0.148 0.148 0.000 10 5 no 0.000 0 0
1 18 PRO QD 11 no 100.0 99.6 2.165 2.174 0.009 16 9 no 0.144 0 0
1 18 PRO QG 20 no 100.0 98.9 0.762 0.771 0.008 11 5 no 0.120 0 0
1 19 ASP QB 34 no 25.0 11.2 0.002 0.021 0.018 6 2 no 0.261 0 0
1 22 CYS QB 18 no 85.0 95.6 0.532 0.556 0.024 11 1 no 0.405 0 0
1 23 GLY QA 41 no 100.0 97.4 2.004 2.058 0.054 3 2 no 0.000 0 0
1 24 ASN QB 5 yes 95.0 75.0 1.037 1.382 0.345 21 11 no 0.921 0 3
1 24 ASN QD 6 yes 90.0 69.5 0.364 0.524 0.160 20 6 yes 1.288 1 1
1 26 ASN QB 2 no 65.0 57.1 0.131 0.230 0.099 22 6 no 0.849 0 6
1 26 ASN QD 7 no 95.0 77.0 2.355 3.061 0.705 20 12 yes 1.266 1 7
1 27 PHE QB 17 yes 90.0 91.6 0.790 0.862 0.072 11 1 no 0.890 0 2
1 30 ARG QB 4 no 100.0 94.7 0.109 0.115 0.006 21 6 no 0.170 0 0
1 30 ARG QG 9 no 100.0 91.4 0.438 0.480 0.041 18 5 no 0.256 0 0
1 32 SER QB 16 no 50.0 99.8 0.057 0.057 0.000 11 0 no 0.032 0 0
1 33 CYS QB 8 yes 90.0 82.5 1.024 1.240 0.217 19 5 yes 1.262 1 3
1 34 ASP QB 45 no 50.0 80.3 0.086 0.107 0.021 1 0 no 0.631 0 1
1 35 ARG QD 24 no 55.0 25.5 0.026 0.101 0.075 9 4 no 0.797 0 2
1 35 ARG QG 10 no 55.0 75.7 0.056 0.074 0.018 16 8 no 0.804 0 2
1 36 CYS QB 27 no 50.0 90.4 0.239 0.265 0.025 8 0 no 0.236 0 0
1 37 GLY QA 32 no 15.0 52.0 0.019 0.036 0.017 6 0 no 0.703 0 1
1 38 ARG QB 12 no 60.0 2.4 0.004 0.157 0.153 15 4 no 0.925 0 3
1 38 ARG QD 15 no 60.0 24.3 0.026 0.105 0.080 12 4 yes 1.045 1 2
1 39 GLU QB 22 no 55.0 57.4 0.020 0.036 0.015 10 3 no 0.339 0 0
1 39 GLU QG 31 no 5.0 100.0 0.000 0.000 0.000 7 3 no 0.000 0 0
1 40 LYS QB 3 yes 100.0 96.1 2.507 2.609 0.103 22 9 no 0.628 0 3
1 40 LYS QD 25 no 95.0 89.4 0.055 0.062 0.007 9 5 no 0.628 0 3
1 40 LYS QG 13 no 75.0 23.9 0.038 0.160 0.122 14 5 yes 1.327 1 4
1 43 GLY QA 36 no 10.0 4.4 0.000 0.001 0.001 4 0 no 0.087 0 0
1 44 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
stop_
save_
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