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 |
|
|
431747 |
2jr1   |
15314 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jr1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 18.2
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 5.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 3.708
_Stereo_assign_list.Total_e_high_states 220.307
_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 PHE QD 52 no 85.0 96.5 4.404 4.562 0.158 2 0 yes 1.775 1 1
1 1 PHE QE 55 no 90.0 100.0 0.208 0.208 0.000 1 0 no 0.000 0 0
1 2 ASN QB 8 yes 100.0 98.7 1.503 1.523 0.021 7 0 no 0.296 0 0
1 3 VAL QG 10 no 100.0 99.9 5.531 5.538 0.007 6 1 no 0.358 0 0
1 5 GLN QE 23 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.171 0 0
1 6 LYS QB 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 8 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 LEU QB 50 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.233 0 0
1 14 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 PRO QD 48 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.287 0 0
1 20 ARG QB 47 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.215 0 0
1 21 LYS QE 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.160 0 0
1 25 LYS QB 16 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.077 0 0
1 25 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.081 0 0
1 28 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 31 PRO QG 15 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 32 ILE QG 4 yes 100.0 99.9 2.340 2.342 0.003 10 2 no 0.169 0 0
1 33 LYS QE 30 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 34 TYR QD 54 no 100.0 100.0 0.968 0.968 0.000 1 0 no 0.000 0 0
1 34 TYR QE 53 no 35.0 100.0 0.065 0.065 0.000 1 0 no 0.000 0 0
1 36 LEU QB 29 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 36 LEU QD 32 no 100.0 98.8 0.486 0.492 0.006 3 0 no 0.213 0 0
1 38 HIS QB 14 no 100.0 0.0 0.000 0.008 0.008 6 4 no 0.160 0 0
1 39 SER QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.068 0 0
1 40 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 45 GLY QA 42 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.152 0 0
1 46 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.077 0 0
1 48 LYS QB 13 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 49 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 PHE QB 9 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.063 0 0
1 53 PHE QD 7 yes 100.0 99.9 37.129 37.160 0.031 9 2 no 0.194 0 0
1 53 PHE QE 2 yes 100.0 99.8 61.113 61.243 0.130 11 2 no 0.268 0 0
1 54 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 62 TYR QB 38 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.044 0 0
1 62 TYR QD 6 no 100.0 100.0 21.374 21.381 0.007 9 2 no 0.243 0 0
1 62 TYR QE 3 no 100.0 94.2 32.887 34.925 2.038 11 3 no 0.186 0 0
1 65 TRP QB 1 yes 100.0 98.6 5.011 5.082 0.071 12 2 no 0.245 0 0
1 66 LYS QG 11 no 100.0 0.0 0.000 0.026 0.026 6 2 no 0.294 0 0
1 68 LYS QB 26 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 68 LYS QD 37 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 69 HIS QB 25 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 70 PRO QG 18 yes 100.0 99.7 4.742 4.757 0.016 5 0 no 0.232 0 0
1 71 ASP QB 21 no 100.0 0.0 0.000 0.009 0.009 4 0 no 0.303 0 0
1 72 GLU QB 5 yes 100.0 97.1 1.619 1.667 0.048 9 1 no 0.358 0 0
1 73 LYS QB 20 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 74 PHE QB 12 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 74 PHE QD 17 no 100.0 100.0 14.296 14.297 0.000 5 0 no 0.054 0 0
1 74 PHE QE 36 no 100.0 100.0 3.797 3.797 0.000 2 0 no 0.000 0 0
1 75 PRO QD 19 yes 100.0 99.6 2.045 2.053 0.008 5 1 no 0.127 0 0
1 77 PHE QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 PHE QD 34 yes 95.0 95.5 9.459 9.905 0.447 2 0 yes 2.833 1 2
1 77 PHE QE 33 yes 95.0 92.6 7.622 8.235 0.613 2 0 yes 3.248 2 2
stop_
save_
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