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 |
|
|
565896 |
2mca   |
19433 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mca
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_Stereo_assign_list.Swap_count 12
_Stereo_assign_list.Swap_percentage 36.4
_Stereo_assign_list.Deassign_count 15
_Stereo_assign_list.Deassign_percentage 45.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 34.349
_Stereo_assign_list.Total_e_high_states 167.978
_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 13 LEU QD 13 yes 100.0 99.1 2.142 2.161 0.019 19 3 no 0.121 0 0
1 15 ASN QD 10 yes 100.0 72.8 1.795 2.465 0.670 23 6 no 0.086 0 0
1 16 GLN QE 26 no 70.0 71.0 0.139 0.195 0.057 7 3 no 0.850 0 4
1 20 ASN QD 21 no 100.0 81.6 4.720 5.784 1.064 11 3 no 0.067 0 0
1 21 VAL QG 4 no 95.0 93.2 11.462 12.298 0.837 30 6 yes 1.286 2 7
1 23 ASN QD 23 yes 90.0 41.9 1.022 2.440 1.418 10 3 yes 1.584 15 18
1 26 VAL QG 14 yes 85.0 58.3 1.614 2.766 1.153 16 1 yes 2.369 7 10
1 29 ASN QD 15 no 95.0 99.1 0.980 0.989 0.009 16 3 no 0.095 0 0
1 31 GLY QA 33 no 85.0 99.9 0.649 0.649 0.001 3 0 no 0.086 0 0
1 34 GLN QE 19 no 65.0 1.9 0.008 0.427 0.419 13 4 no 0.547 0 3
1 36 VAL QG 17 no 80.0 77.6 11.826 15.238 3.412 15 3 yes 2.311 12 19
1 37 ASN QD 28 yes 95.0 80.4 1.348 1.678 0.330 6 1 no 0.069 0 0
1 39 LEU QD 9 no 70.0 76.9 5.048 6.563 1.515 25 7 yes 1.645 48 104
1 40 GLY QA 22 yes 100.0 80.9 4.586 5.670 1.084 11 4 no 0.067 0 0
1 52 GLY QA 30 yes 100.0 99.7 0.716 0.718 0.002 5 0 no 0.096 0 0
1 54 VAL QG 2 no 55.0 22.7 2.461 10.837 8.376 32 7 yes 2.700 58 115
1 59 VAL QG 8 no 55.0 35.5 3.165 8.906 5.742 26 5 yes 2.503 37 75
1 61 GLY QA 11 no 100.0 97.7 0.323 0.331 0.008 20 1 no 0.308 0 0
1 64 GLN QE 25 no 35.0 27.8 0.024 0.087 0.063 7 2 no 0.829 0 2
1 66 GLY QA 29 no 100.0 100.0 0.411 0.411 0.000 5 0 no 0.044 0 0
1 71 GLY QA 12 no 55.0 45.7 0.305 0.669 0.363 20 5 yes 1.065 1 9
1 76 LEU QD 3 no 75.0 80.7 1.766 2.187 0.421 31 8 yes 1.028 1 12
1 77 VAL QG 27 no 55.0 79.2 0.066 0.083 0.017 6 1 no 0.474 0 0
1 78 GLY QA 24 no 80.0 39.5 0.038 0.096 0.058 7 2 no 0.870 0 1
1 83 VAL QG 5 no 100.0 98.5 23.023 23.380 0.358 28 6 yes 1.066 3 3
1 84 PHE QD 20 no 100.0 98.8 19.388 19.623 0.234 12 5 yes 1.633 2 2
1 87 LEU QD 6 yes 75.0 56.1 3.217 5.736 2.519 26 2 yes 2.110 11 30
1 90 ASN QD 31 yes 100.0 98.5 0.126 0.128 0.002 4 2 no 0.074 0 0
1 93 VAL QG 1 yes 95.0 92.0 16.258 17.670 1.412 33 5 yes 1.947 8 12
1 94 GLN QE 18 no 45.0 84.6 0.297 0.352 0.054 15 7 no 0.294 0 0
1 95 VAL QG 7 yes 85.0 84.0 13.350 15.899 2.549 26 5 yes 2.251 18 30
1 99 GLN QE 16 yes 95.0 85.4 1.073 1.256 0.183 16 5 yes 1.666 1 2
1 100 GLY QA 32 no 95.0 99.6 0.284 0.285 0.001 3 0 no 0.078 0 0
stop_
save_
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