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 |
|
|
622938 |
5y22   |
36109 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5y22
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 32.5
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 15.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.590
_Stereo_assign_list.Total_e_high_states 95.621
_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 LEU QB 33 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 1 LEU QD 32 no 20.0 0.5 0.000 0.003 0.003 3 1 no 0.182 0 0
1 2 ARG QB 15 yes 100.0 99.3 2.847 2.868 0.021 10 3 no 0.203 0 0
1 2 ARG QD 31 no 20.0 4.6 0.002 0.045 0.043 4 3 no 0.628 0 2
1 2 ARG QG 26 no 80.0 95.4 1.782 1.868 0.086 6 2 no 0.847 0 2
1 3 LEU QB 14 yes 75.0 72.9 1.765 2.420 0.655 10 3 yes 1.350 5 15
1 3 LEU QD 18 yes 75.0 71.6 2.537 3.541 1.005 9 4 yes 1.350 10 10
1 4 ILE QG 10 yes 90.0 98.5 1.698 1.723 0.026 11 1 no 0.181 0 0
1 5 HIS QB 20 yes 100.0 99.9 3.753 3.758 0.005 8 0 no 0.098 0 0
1 7 VAL QG 1 no 100.0 98.3 28.664 29.150 0.486 30 9 no 0.133 0 0
1 8 ARG QB 11 yes 100.0 99.9 1.016 1.017 0.001 11 5 no 0.134 0 0
1 8 ARG QD 24 no 95.0 99.3 0.368 0.370 0.002 7 4 no 0.155 0 0
1 8 ARG QG 23 no 100.0 94.2 0.086 0.091 0.005 7 4 no 0.311 0 0
1 9 GLY QA 17 yes 100.0 99.9 5.069 5.073 0.004 9 3 no 0.076 0 0
1 10 TYR QB 8 yes 100.0 100.0 1.591 1.591 0.000 13 4 no 0.000 0 0
1 11 TRP QB 3 no 100.0 90.7 6.195 6.829 0.634 18 3 no 0.142 0 0
1 12 LEU QB 6 yes 100.0 30.9 1.437 4.643 3.206 14 4 no 0.063 0 0
1 12 LEU QD 22 no 100.0 99.7 4.015 4.028 0.013 7 3 no 0.129 0 0
1 14 ASN QB 2 no 100.0 48.1 0.751 1.562 0.811 20 8 yes 2.562 2 2
1 14 ASN QD 5 no 95.0 86.5 0.034 0.040 0.005 14 4 no 0.349 0 0
1 15 LYS QB 13 yes 100.0 98.5 0.348 0.354 0.005 10 3 no 0.133 0 0
1 15 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 LYS QE 30 no 10.0 76.9 0.000 0.001 0.000 4 2 no 0.000 0 0
1 15 LYS QG 7 yes 95.0 80.1 2.059 2.572 0.513 14 8 yes 2.509 2 3
1 16 VAL QG 9 no 95.0 94.6 17.543 18.553 1.011 13 6 yes 1.932 2 6
1 17 PRO QB 21 no 100.0 99.3 0.929 0.936 0.007 8 3 no 0.162 0 0
1 17 PRO QD 4 yes 100.0 90.4 0.885 0.979 0.094 14 4 yes 1.367 1 1
1 17 PRO QG 36 no 5.0 97.3 0.004 0.005 0.000 2 1 no 0.000 0 0
1 18 ILE QG 12 no 100.0 99.1 0.025 0.026 0.000 10 0 no 0.245 0 0
1 19 LYS QB 25 no 75.0 68.3 0.046 0.067 0.021 6 1 no 0.403 0 0
1 19 LYS QD 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LYS QE 37 no 100.0 100.0 0.000 0.000 0.000 2 2 no 0.039 0 0
1 19 LYS QG 27 no 55.0 49.6 0.053 0.107 0.054 6 3 no 0.786 0 3
1 20 ARG QB 29 no 70.0 25.6 0.036 0.142 0.105 5 4 no 0.562 0 5
1 20 ARG QD 35 no 70.0 1.0 0.001 0.099 0.098 3 3 no 0.562 0 5
1 20 ARG QG 34 no 55.0 65.5 0.218 0.333 0.115 3 2 no 0.747 0 4
1 21 PRO QB 19 no 65.0 4.1 0.009 0.213 0.204 9 5 no 0.520 0 2
1 21 PRO QD 16 yes 85.0 36.5 0.202 0.553 0.351 10 8 no 0.747 0 6
1 21 PRO QG 28 no 100.0 100.0 0.061 0.061 0.000 5 4 no 0.000 0 0
1 22 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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