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 |
|
|
594106 |
2mwk   |
25332 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mwk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 10.2
_Stereo_assign_list.Deassign_count 5
_Stereo_assign_list.Deassign_percentage 10.2
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 27.011
_Stereo_assign_list.Total_e_high_states 256.362
_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 11 no 100.0 87.1 1.147 1.317 0.170 9 1 no 0.475 0 0
1 2 GLN QE 4 no 100.0 93.5 2.482 2.656 0.174 12 6 no 0.441 0 0
1 2 GLN QG 12 no 100.0 82.8 0.305 0.368 0.063 9 3 no 0.252 0 0
1 3 SER QB 15 no 70.0 97.4 3.209 3.296 0.087 8 1 no 0.545 0 1
1 4 HIS QB 10 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.017 0 0
1 5 TYR QB 16 yes 100.0 89.4 0.315 0.353 0.037 8 2 no 0.275 0 0
1 5 TYR QD 48 no 100.0 99.4 9.149 9.200 0.051 2 2 no 0.336 0 0
1 5 TYR QE 44 no 100.0 97.0 6.324 6.521 0.196 3 1 no 0.595 0 2
1 6 GLY QA 31 no 100.0 94.7 3.498 3.692 0.194 5 1 no 0.579 0 2
1 7 GLN QB 27 no 100.0 40.3 1.416 3.513 2.096 6 2 yes 0.679 0 7
1 7 GLN QE 2 no 90.0 47.8 0.327 0.685 0.358 13 8 no 0.837 0 3
1 7 GLN QG 6 no 100.0 64.7 17.747 27.434 9.687 11 6 yes 2.019 2 2
1 8 CYS QB 29 no 100.0 99.1 1.091 1.101 0.010 5 0 no 0.218 0 0
1 9 GLY QA 30 no 100.0 60.2 0.092 0.152 0.061 5 1 no 0.488 0 0
1 10 GLY QA 38 no 100.0 96.1 2.634 2.739 0.106 4 0 no 0.438 0 0
1 11 ILE QG 20 no 100.0 99.7 0.054 0.054 0.000 7 0 no 0.033 0 0
1 12 GLY QA 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 TYR QB 40 no 100.0 99.9 2.309 2.311 0.002 4 4 no 0.149 0 0
1 14 SER QB 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.028 0 0
1 15 GLY QA 39 no 100.0 98.9 0.086 0.087 0.001 4 2 no 0.088 0 0
1 16 PRO QB 26 no 100.0 0.0 0.000 0.020 0.020 6 2 no 0.213 0 0
1 16 PRO QD 45 no 100.0 100.0 0.001 0.001 0.000 3 2 no 0.088 0 0
1 18 VAL QG 14 no 100.0 100.0 1.835 1.835 0.000 8 0 no 0.000 0 0
1 19 CYS QB 19 no 100.0 99.7 1.583 1.588 0.005 7 0 no 0.234 0 0
1 22 GLY QA 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 CYS QB 25 no 100.0 84.5 0.258 0.306 0.047 6 0 no 0.379 0 0
1 26 GLN QB 42 no 100.0 98.7 0.197 0.200 0.002 3 0 no 0.093 0 0
1 26 GLN QE 23 no 20.0 99.6 0.009 0.009 0.000 7 5 no 0.019 0 0
1 26 GLN QG 34 no 10.0 38.6 0.005 0.013 0.008 5 3 no 0.161 0 0
1 27 VAL QG 1 no 100.0 100.0 4.095 4.095 0.000 13 0 no 0.000 0 0
1 28 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 LEU QD 22 no 100.0 50.7 2.768 5.458 2.690 7 5 no 0.000 0 0
1 29 ASN QD 9 no 100.0 88.5 0.887 1.003 0.116 10 4 no 0.556 0 2
1 30 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 30 PRO QD 21 no 100.0 100.0 0.246 0.246 0.000 7 4 no 0.000 0 0
1 30 PRO QG 46 no 100.0 100.0 0.052 0.052 0.000 3 3 no 0.390 0 0
1 31 TYR QB 18 no 100.0 100.0 0.075 0.075 0.000 7 0 no 0.000 0 0
1 31 TYR QD 8 yes 100.0 99.9 63.456 63.531 0.075 10 4 no 0.390 0 0
1 31 TYR QE 41 yes 100.0 99.9 6.664 6.673 0.009 3 0 no 0.140 0 0
1 32 TYR QB 5 no 70.0 100.0 0.037 0.037 0.000 11 4 no 0.003 0 0
1 32 TYR QD 17 yes 90.0 88.1 27.983 31.745 3.762 8 5 yes 3.223 7 8
1 32 TYR QE 13 yes 90.0 90.3 47.478 52.561 5.082 9 6 yes 3.487 7 9
1 33 SER QB 7 no 100.0 92.8 10.587 11.403 0.816 10 1 yes 0.843 0 14
1 34 GLN QB 33 no 100.0 85.2 2.423 2.844 0.421 5 2 no 0.132 0 0
1 34 GLN QE 24 no 100.0 66.9 0.916 1.369 0.453 7 6 no 0.336 0 0
1 34 GLN QG 32 no 100.0 46.9 0.185 0.394 0.209 5 2 no 0.514 0 1
1 35 CYS QB 47 no 100.0 100.0 0.413 0.413 0.000 2 0 no 0.000 0 0
1 36 LEU QB 28 no 100.0 100.0 0.551 0.551 0.000 6 4 no 0.000 0 0
1 36 LEU QD 3 no 100.0 100.0 4.461 4.461 0.000 12 4 no 0.000 0 0
stop_
save_
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