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 |
|
|
432058 |
2jrm   |
15339 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jrm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_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 0.601
_Stereo_assign_list.Total_e_high_states 45.386
_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 LYS QB 64 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.054 0 0
1 2 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 4 GLN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASP QB 19 no 100.0 0.0 0.000 0.029 0.029 20 0 no 0.213 0 0
1 8 ARG QG 44 no 20.0 96.3 0.129 0.134 0.005 10 6 no 0.173 0 0
1 9 LEU QB 18 no 100.0 0.0 0.000 0.001 0.001 20 0 no 0.087 0 0
1 9 LEU QD 1 no 100.0 99.9 12.017 12.026 0.009 66 14 no 0.173 0 0
1 10 GLU QG 54 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.042 0 0
1 11 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ARG QG 53 no 95.0 0.0 0.000 0.002 0.002 8 0 no 0.096 0 0
1 13 GLN QB 25 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.032 0 0
1 13 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLN QB 10 no 0.0 0.0 0.000 0.004 0.004 28 0 no 0.095 0 0
1 15 GLN QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 16 GLY QA 17 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.000 0 0
1 17 TYR QB 29 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 18 LYS QB 28 no 100.0 0.0 0.000 0.015 0.015 16 0 no 0.167 0 0
1 18 LYS QG 16 no 100.0 0.0 0.000 0.006 0.006 20 0 no 0.173 0 0
1 20 GLY QA 5 no 100.0 0.0 0.000 0.077 0.077 32 0 no 0.279 0 0
1 21 LEU QB 39 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.099 0 0
1 21 LEU QD 3 no 100.0 99.7 6.906 6.929 0.023 34 0 no 0.167 0 0
1 22 ASN QB 21 no 0.0 0.0 0.000 0.091 0.091 20 4 no 0.402 0 0
1 22 ASN QD 65 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 23 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 24 ARG QB 43 no 100.0 0.0 0.000 0.068 0.068 10 0 no 0.452 0 0
1 24 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 25 SER QB 9 no 100.0 0.0 0.000 0.035 0.035 28 0 no 0.163 0 0
1 26 GLN QB 6 no 100.0 0.0 0.000 0.010 0.010 32 8 no 0.117 0 0
1 26 GLN QE 31 no 100.0 0.0 0.000 0.000 0.000 16 16 no 0.048 0 0
1 26 GLN QG 32 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.039 0 0
1 27 GLU QB 38 no 100.0 0.0 0.000 0.010 0.010 12 0 no 0.255 0 0
1 27 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 CYS QB 50 no 100.0 0.0 0.000 0.006 0.006 8 0 no 0.164 0 0
1 30 PRO QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 PRO QD 7 no 100.0 98.9 1.482 1.499 0.016 30 0 no 0.119 0 0
1 31 TYR QB 27 no 100.0 0.0 0.000 0.000 0.000 16 0 no 0.000 0 0
1 32 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 GLN QB 37 no 80.0 0.0 0.000 0.069 0.069 12 0 no 0.215 0 0
1 34 VAL QG 11 no 100.0 99.7 7.577 7.598 0.021 26 0 no 0.171 0 0
1 35 ASP QB 23 no 100.0 0.0 0.000 0.018 0.018 20 8 no 0.417 0 0
1 37 ARG QB 24 no 100.0 0.0 0.000 0.000 0.000 18 0 no 0.048 0 0
1 37 ARG QD 30 no 100.0 0.0 0.000 0.004 0.004 16 4 no 0.126 0 0
1 37 ARG QG 40 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.049 0 0
1 39 TYR QB 4 no 100.0 0.0 0.000 0.000 0.000 32 0 no 0.060 0 0
1 40 TRP QB 8 no 100.0 0.0 0.000 0.001 0.001 28 0 no 0.094 0 0
1 41 LEU QB 26 no 100.0 0.0 0.000 0.001 0.001 16 0 no 0.067 0 0
1 41 LEU QD 2 no 100.0 100.0 16.104 16.109 0.005 62 24 no 0.157 0 0
1 42 GLY QA 15 no 100.0 0.0 0.000 0.001 0.001 20 0 no 0.056 0 0
1 43 GLY QA 14 no 100.0 0.0 0.000 0.000 0.000 24 8 no 0.040 0 0
1 44 TRP QB 12 no 100.0 0.0 0.000 0.000 0.000 24 4 no 0.000 0 0
1 45 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 20 8 no 0.016 0 0
1 45 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.000 0 0
1 45 ARG QG 20 no 0.0 0.0 0.000 0.000 0.000 20 4 no 0.036 0 0
1 46 ASP QB 13 no 100.0 0.0 0.000 0.002 0.002 24 8 no 0.067 0 0
1 48 ARG QD 36 no 100.0 0.0 0.000 0.003 0.003 12 0 no 0.132 0 0
1 48 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 50 GLU QG 48 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.106 0 0
1 51 LYS QE 55 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.002 0 0
1 51 LYS QG 47 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.121 0 0
1 55 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.026 0 0
1 55 LEU QD 35 no 70.0 98.9 0.569 0.576 0.006 12 0 no 0.126 0 0
1 56 TYR QB 34 no 100.0 0.0 0.000 0.012 0.012 12 0 no 0.224 0 0
1 57 LYS QB 33 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.000 0 0
1 58 LEU QB 45 no 0.0 0.0 0.000 0.036 0.036 8 0 no 0.308 0 0
1 58 LEU QD 42 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.077 0 0
stop_
save_
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