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 |
|
|
612134 |
5miz   |
26889 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5miz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 22
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 4.5
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 36.4
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 619.089
_Stereo_assign_list.Total_e_high_states 695.336
_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 5 GLN QB 19 no 90.0 99.9 0.258 0.258 0.000 2 0 no 0.031 0 0
1 5 GLN QG 18 no 20.0 33.7 0.001 0.004 0.002 2 0 no 0.131 0 0
1 6 CYS QB 22 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 CYS QB 13 no 100.0 100.0 0.003 0.003 0.000 3 0 no 0.133 0 0
1 9 SER QB 10 no 100.0 94.4 0.034 0.036 0.002 4 0 no 0.139 0 0
1 10 VAL QG 21 yes 90.0 19.3 4.448 23.100 18.651 1 0 yes 8.781 6 6
1 17 GLU QG 3 no 90.0 63.0 0.107 0.169 0.063 7 0 no 0.337 0 0
2 3 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 GLN QB 5 no 100.0 20.8 34.408 165.261 130.852 6 1 yes 12.558 10 11
2 4 GLN QG 2 no 70.0 88.3 0.911 1.032 0.121 7 0 no 0.336 0 0
2 5 HIS QB 1 no 60.0 6.4 5.696 89.513 83.817 8 0 yes 11.658 19 20
2 7 CYS QB 12 no 70.0 78.0 0.097 0.125 0.027 3 0 no 0.436 0 0
2 9 SER QB 9 no 100.0 63.7 0.642 1.009 0.366 4 0 yes 1.877 1 1
2 10 HIS QB 8 no 90.0 98.2 0.813 0.828 0.015 4 0 no 0.282 0 0
2 13 GLU QB 7 no 100.0 19.6 16.885 86.086 69.202 4 0 yes 13.121 11 13
2 13 GLU QG 4 no 70.0 3.5 7.691 221.273 213.582 6 1 yes 14.643 19 19
2 19 CYS QB 20 no 30.0 8.7 0.707 8.141 7.433 1 0 yes 4.813 4 4
2 21 GLU QB 11 no 100.0 0.0 0.000 0.011 0.011 3 0 no 0.109 0 0
2 21 GLU QG 16 no 80.0 81.1 0.061 0.075 0.014 2 0 no 0.229 0 0
2 25 PHE QB 15 no 90.0 95.5 0.033 0.035 0.002 2 0 no 0.073 0 0
2 29 LYS QB 6 no 60.0 2.7 2.607 97.150 94.543 4 0 yes 13.924 10 10
2 29 LYS QG 14 no 90.0 68.7 0.844 1.229 0.385 2 0 no 0.976 0 4
stop_
save_
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