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 |
|
|
371465 |
1cl4   |
4498 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1cl4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 38
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.9
_Stereo_assign_list.Model_count 12
_Stereo_assign_list.Total_e_low_states 2.888
_Stereo_assign_list.Total_e_high_states 33.191
_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 29 VAL QG 13 no 75.0 100.0 0.013 0.013 0.000 7 1 no 0.000 0 0
1 30 PRO QB 11 no 100.0 98.8 1.469 1.487 0.017 8 1 no 0.261 0 0
1 30 PRO QD 7 no 100.0 98.6 1.665 1.689 0.024 10 5 no 0.325 0 0
1 30 PRO QG 9 no 100.0 93.1 6.231 6.694 0.463 9 5 yes 0.734 0 12
1 31 GLY QA 21 no 58.3 62.5 0.003 0.005 0.002 5 0 no 0.146 0 0
1 32 LEU QB 4 no 100.0 100.0 0.002 0.002 0.000 11 4 no 0.123 0 0
1 32 LEU QD 1 no 100.0 97.7 0.271 0.278 0.007 15 5 no 0.152 0 0
1 33 CYS QB 5 no 100.0 81.6 4.087 5.007 0.921 10 0 yes 0.736 0 24
1 34 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 PRO QG 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 35 ARG QB 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 35 ARG QG 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 CYS QB 22 no 91.7 91.7 0.092 0.100 0.008 5 2 no 0.156 0 0
1 37 LYS QB 23 no 50.0 39.5 0.058 0.147 0.089 5 3 no 0.471 0 0
1 37 LYS QG 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 38 ARG QB 8 no 100.0 99.8 1.587 1.590 0.004 9 2 no 0.093 0 0
1 38 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 39 GLY QA 17 no 100.0 100.0 0.005 0.005 0.000 6 0 no 0.134 0 0
1 40 LYS QB 16 no 100.0 0.0 0.000 0.044 0.044 6 0 no 0.407 0 0
1 41 HIS QB 3 no 100.0 84.7 5.897 6.962 1.065 11 1 yes 0.863 0 15
1 42 TRP QB 12 no 100.0 83.3 0.467 0.561 0.094 7 1 no 0.125 0 0
1 44 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 45 GLU QB 10 no 91.7 99.2 0.543 0.547 0.004 8 0 no 0.130 0 0
1 46 CYS QB 19 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.088 0 0
1 47 LYS QB 36 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 48 SER QB 2 no 100.0 97.3 3.237 3.325 0.088 12 2 no 0.439 0 0
1 51 ASP QB 27 no 33.3 100.0 0.016 0.016 0.000 3 0 no 0.000 0 0
1 52 ASN QB 18 no 58.3 97.7 0.079 0.081 0.002 6 3 no 0.095 0 0
1 52 ASN QD 26 no 100.0 99.7 0.531 0.533 0.002 4 4 no 0.095 0 0
1 53 GLN QB 25 no 16.7 91.3 0.199 0.218 0.019 4 1 no 0.225 0 0
1 53 GLN QE 30 no 25.0 100.0 0.121 0.121 0.000 3 3 no 0.022 0 0
1 53 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 54 GLY QA 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 ASN QB 14 no 50.0 55.4 0.030 0.055 0.024 7 4 no 0.318 0 0
1 55 ASN QD 24 no 100.0 99.6 1.470 1.476 0.006 5 5 no 0.097 0 0
1 56 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ILE QG 6 no 100.0 99.9 2.230 2.232 0.001 10 1 no 0.069 0 0
1 60 HIS QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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