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 |
|
|
603677 |
2n3p   |
25653 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n3p
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 25
_Stereo_assign_list.Swap_percentage 86.2
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 7.282
_Stereo_assign_list.Total_e_high_states 130.835
_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 TRP QB 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 3 CYS QB 18 yes 100.0 100.0 3.719 3.719 0.000 7 0 no 0.036 0 0
1 5 GLU QB 23 yes 100.0 100.0 1.740 1.740 0.000 6 1 no 0.024 0 0
1 5 GLU QG 14 yes 100.0 99.1 1.390 1.402 0.013 10 1 no 0.046 0 0
1 8 GLU QB 8 yes 100.0 100.0 3.823 3.823 0.000 16 0 no 0.012 0 0
1 9 SER QB 2 yes 100.0 99.9 2.173 2.175 0.002 22 2 no 0.056 0 0
1 11 GLU QB 15 yes 100.0 81.7 8.488 10.388 1.900 10 2 no 0.050 0 0
1 12 VAL QG 9 yes 100.0 99.9 2.858 2.860 0.002 16 1 no 0.054 0 0
1 13 TYR QB 12 yes 100.0 74.2 3.596 4.847 1.251 14 2 no 0.084 0 0
1 14 PRO QD 13 yes 100.0 99.7 3.199 3.209 0.010 13 2 no 0.099 0 0
1 15 CYS QB 7 yes 100.0 99.9 4.607 4.611 0.005 17 6 no 0.052 0 0
1 16 CYS QB 17 yes 100.0 99.9 1.942 1.943 0.001 9 1 no 0.044 0 0
1 18 GLY QA 29 yes 100.0 100.0 0.258 0.258 0.000 1 0 no 0.000 0 0
1 19 LEU QB 6 yes 100.0 85.4 5.590 6.543 0.952 19 7 no 0.052 0 0
1 19 LEU QD 1 no 100.0 95.0 37.563 39.549 1.985 45 12 no 0.069 0 0
1 21 CYS QB 21 yes 100.0 99.7 2.402 2.408 0.006 6 0 no 0.086 0 0
1 22 TYR QB 4 yes 100.0 92.0 12.978 14.107 1.129 22 5 no 0.030 0 0
1 23 PRO QB 27 yes 100.0 100.0 0.461 0.461 0.000 2 0 no 0.000 0 0
1 23 PRO QD 10 yes 100.0 99.3 1.782 1.794 0.012 16 4 no 0.087 0 0
1 23 PRO QG 26 yes 100.0 100.0 0.476 0.476 0.000 3 1 no 0.000 0 0
1 25 PHE QB 19 yes 100.0 100.0 4.534 4.535 0.001 7 2 no 0.040 0 0
1 26 PRO QB 24 yes 100.0 99.8 1.364 1.366 0.002 5 2 no 0.050 0 0
1 27 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 28 PRO QB 16 yes 100.0 100.0 6.162 6.165 0.003 9 0 no 0.053 0 0
1 28 PRO QD 25 yes 100.0 100.0 2.064 2.064 0.000 3 1 no 0.000 0 0
1 28 PRO QG 20 yes 100.0 99.9 4.408 4.410 0.003 6 0 no 0.054 0 0
1 30 CYS QB 5 yes 100.0 100.0 3.405 3.406 0.001 19 5 no 0.024 0 0
1 31 GLY QA 3 yes 100.0 100.0 2.570 2.571 0.001 22 5 no 0.040 0 0
1 32 VAL QG 11 no 100.0 0.0 0.000 0.002 0.002 16 6 no 0.049 0 0
stop_
save_
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