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 |
|
|
577949 |
2mmt   |
19865 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mmt
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 25
_Stereo_assign_list.Swap_count 4
_Stereo_assign_list.Swap_percentage 16.0
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 32.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 16.685
_Stereo_assign_list.Total_e_high_states 54.026
_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 1 GLY QA 15 no 100.0 99.0 0.116 0.117 0.001 3 0 no 0.046 0 0
1 2 GLY QA 11 no 100.0 97.1 0.119 0.122 0.003 4 0 no 0.074 0 0
1 4 GLY QA 8 no 100.0 69.2 3.038 4.388 1.350 5 1 yes 0.618 0 11
1 5 HIS QB 14 no 100.0 84.7 0.996 1.175 0.180 3 0 no 0.425 0 0
1 6 VAL QG 7 no 100.0 83.4 10.290 12.345 2.055 5 1 yes 1.473 15 15
1 7 PRO QB 25 no 86.7 1.5 0.031 2.085 2.055 1 1 yes 1.375 15 15
1 7 PRO QD 19 no 100.0 100.0 0.022 0.022 0.000 2 0 no 0.166 0 0
1 7 PRO QG 23 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 8 GLU QB 5 no 100.0 47.4 1.130 2.387 1.256 7 0 yes 0.910 0 33
1 8 GLU QG 2 yes 100.0 44.5 1.646 3.697 2.051 9 0 yes 1.193 9 30
1 9 TYR QB 10 no 100.0 51.0 0.213 0.417 0.204 4 0 no 0.357 0 0
1 10 PHE QB 13 no 100.0 100.0 0.644 0.644 0.000 3 0 no 0.015 0 0
1 10 PHE QE 24 no 100.0 100.0 6.120 6.120 0.000 1 1 no 0.009 0 0
1 12 ARG QB 12 no 100.0 63.5 0.253 0.399 0.145 3 0 no 0.401 0 0
1 12 ARG QG 18 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 GLY QA 9 no 100.0 80.7 0.411 0.510 0.099 4 0 no 0.317 0 0
1 14 ASP QB 6 no 100.0 86.0 0.200 0.232 0.032 5 0 no 0.189 0 0
1 15 PHE QB 17 no 100.0 84.6 1.090 1.287 0.198 2 0 no 0.459 0 0
1 16 PRO QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 PRO QD 16 no 100.0 62.5 0.015 0.023 0.009 2 0 no 0.149 0 0
1 16 PRO QG 20 no 100.0 100.0 2.244 2.244 0.000 2 1 no 0.009 0 0
1 18 SER QB 1 yes 100.0 75.6 6.487 8.578 2.091 9 0 yes 1.026 1 45
1 19 PHE QB 3 yes 93.3 36.0 1.976 5.486 3.510 8 1 yes 1.437 30 52
1 20 TYR QB 4 yes 100.0 16.7 0.289 1.729 1.440 7 0 yes 1.209 15 18
1 21 GLY QA 21 no 73.3 72.5 0.014 0.019 0.005 1 0 no 0.209 0 0
stop_
save_
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