NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
451931 |
2rpv   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 4.2
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.950
_Stereo_assign_list.Total_e_high_states 209.729
_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 TYR QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 4 ASP QB 48 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.011 0 0
1 6 ASN QB 33 no 100.0 99.9 0.600 0.601 0.000 8 0 no 0.054 0 0
1 7 ASN QD 50 no 100.0 100.0 0.604 0.604 0.000 5 0 no 0.000 0 0
1 8 ASP QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 9 GLY QA 58 no 100.0 100.0 0.929 0.929 0.000 4 0 no 0.007 0 0
1 11 TYR QE 17 no 100.0 100.0 34.645 34.646 0.001 14 2 no 0.070 0 0
1 12 GLU QB 26 no 100.0 100.0 1.186 1.186 0.000 10 2 no 0.000 0 0
1 12 GLU QG 27 no 100.0 100.0 2.019 2.019 0.000 10 4 no 0.024 0 0
1 13 GLY QA 72 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 15 GLU QB 6 no 100.0 100.0 2.590 2.590 0.000 20 0 no 0.010 0 0
1 16 LEU QB 32 no 100.0 100.0 0.722 0.722 0.000 8 0 no 0.017 0 0
1 16 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.019 0 0
1 17 SER QB 47 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.026 0 0
1 20 MET QB 14 no 100.0 100.0 5.327 5.328 0.000 15 2 no 0.019 0 0
1 20 MET QG 16 no 100.0 99.9 2.321 2.323 0.001 14 0 no 0.040 0 0
1 21 GLU QB 46 no 100.0 100.0 3.090 3.091 0.001 6 0 no 0.064 0 0
1 21 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 22 TYR QB 11 no 100.0 100.0 4.717 4.717 0.000 15 0 no 0.017 0 0
1 23 LYS QB 44 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.123 0 0
1 24 LEU QB 20 no 100.0 100.0 1.106 1.106 0.000 13 5 no 0.000 0 0
1 24 LEU QD 5 no 100.0 100.0 34.101 34.101 0.000 25 12 no 0.032 0 0
1 25 ILE QG 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 26 LEU QB 10 no 100.0 100.0 8.005 8.005 0.000 16 4 no 0.011 0 0
1 26 LEU QD 2 no 100.0 91.1 29.877 32.788 2.911 29 8 yes 1.989 18 18
1 27 ASN QB 8 no 100.0 100.0 2.317 2.317 0.000 19 2 no 0.019 0 0
1 27 ASN QD 13 no 100.0 100.0 2.147 2.147 0.000 15 2 no 0.016 0 0
1 28 GLY QA 4 no 100.0 100.0 0.969 0.969 0.000 25 9 no 0.003 0 0
1 29 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 31 LEU QD 36 no 100.0 0.0 0.000 0.000 0.000 8 6 no 0.000 0 0
1 32 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 32 LYS QE 62 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 32 LYS QG 28 no 100.0 100.0 0.791 0.791 0.000 10 5 no 0.000 0 0
1 33 GLY QA 49 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.011 0 0
1 34 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.025 0 0
1 38 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 41 ASP QB 15 no 100.0 100.0 3.501 3.501 0.000 14 0 no 0.027 0 0
1 46 GLU QB 31 no 100.0 100.0 1.062 1.062 0.000 8 0 no 0.000 0 0
1 47 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 48 VAL QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 49 PHE QB 7 no 100.0 100.0 4.501 4.501 0.000 20 3 no 0.009 0 0
1 50 LYS QB 40 no 100.0 100.0 1.472 1.472 0.000 6 0 no 0.000 0 0
1 50 LYS QD 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 25 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.074 0 0
1 51 GLN QB 12 no 100.0 100.0 1.028 1.028 0.000 15 2 no 0.041 0 0
1 51 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.041 0 0
1 51 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.018 0 0
1 52 TYR QE 24 no 55.0 24.6 1.621 6.602 4.981 11 3 yes 1.892 18 27
1 54 ASN QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 54 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.012 0 0
1 55 ASP QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 ASN QB 9 no 100.0 100.0 2.314 2.314 0.000 16 4 no 0.006 0 0
1 56 ASN QD 3 no 100.0 76.3 6.602 8.649 2.048 25 4 yes 2.231 9 9
1 58 VAL QG 23 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.007 0 0
1 59 ASP QB 39 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 60 GLY QA 19 no 100.0 100.0 7.115 7.115 0.000 13 3 no 0.015 0 0
1 61 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 61 GLU QG 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.002 0 0
1 62 TRP QB 38 no 100.0 100.0 1.186 1.186 0.000 6 0 no 0.000 0 0
1 64 TYR QB 37 no 100.0 99.6 0.405 0.407 0.002 7 0 no 0.058 0 0
1 65 ASP QB 21 no 100.0 100.0 1.154 1.154 0.000 12 0 no 0.012 0 0
1 66 ASP QB 29 no 100.0 100.0 0.695 0.695 0.000 9 0 no 0.000 0 0
1 69 LYS QD 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.010 0 0
1 69 LYS QE 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 69 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 71 PHE QB 18 no 100.0 100.0 5.574 5.575 0.001 13 2 no 0.039 0 0
1 73 VAL QG 1 no 100.0 100.0 23.486 23.486 0.000 38 4 no 0.015 0 0
1 75 GLU QB 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
stop_
save_
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