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 |
|
|
606505 |
2n66   |
25753 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n66
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 74
_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 0.509
_Stereo_assign_list.Total_e_high_states 5.403
_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 3 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 4 CYS QB 61 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.111 0 0
1 5 LYS QB 41 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.089 0 0
1 5 LYS QD 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.031 0 0
1 6 LYS QB 14 no 100.0 0.0 0.000 0.017 0.017 12 4 no 0.178 0 0
1 6 LYS QE 51 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 6 LYS QG 39 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.081 0 0
1 7 VAL QG 13 no 10.0 0.0 0.000 0.021 0.021 12 4 no 0.120 0 0
1 8 TYR QB 30 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.073 0 0
1 9 GLU QB 42 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 9 GLU QG 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.010 0 0
1 10 ASN QB 62 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.021 0 0
1 10 ASN QD 20 no 100.0 100.0 0.341 0.341 0.000 9 4 no 0.021 0 0
1 11 TYR QB 50 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 PRO QD 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 PRO QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 2 no 100.0 0.0 0.000 0.032 0.032 22 12 no 0.187 0 0
1 15 LYS QB 48 no 100.0 0.0 0.000 0.004 0.004 6 4 no 0.104 0 0
1 15 LYS QE 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.004 0 0
1 15 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 16 CYS QB 7 no 100.0 0.0 0.000 0.006 0.006 14 8 no 0.101 0 0
1 17 GLN QB 10 no 100.0 97.5 0.364 0.373 0.009 12 2 no 0.113 0 0
1 18 LEU QB 46 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 18 LEU QD 6 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.016 0 0
1 20 ASN QB 38 no 100.0 0.0 0.000 0.028 0.028 6 0 no 0.227 0 0
1 20 ASN QD 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.019 0 0
1 21 GLN QB 15 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 21 GLN QE 45 no 100.0 0.0 0.000 0.009 0.009 6 4 no 0.090 0 0
1 21 GLN QG 18 no 100.0 0.0 0.000 0.014 0.014 10 4 no 0.126 0 0
1 22 CYS QB 57 no 100.0 0.0 0.000 0.035 0.035 4 0 no 0.227 0 0
1 23 ASN QB 24 no 100.0 0.0 0.000 0.006 0.006 8 2 no 0.141 0 0
1 23 ASN QD 19 no 100.0 100.0 1.475 1.475 0.000 9 2 no 0.041 0 0
1 24 TYR QB 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 25 ASP QB 23 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.066 0 0
1 26 CYS QB 5 no 100.0 0.0 0.000 0.020 0.020 14 4 no 0.183 0 0
1 27 LYS QB 36 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.058 0 0
1 27 LYS QG 35 no 0.0 0.0 0.000 0.022 0.022 6 0 no 0.188 0 0
1 28 LEU QB 56 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.046 0 0
1 28 LEU QD 22 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 29 ASP QB 17 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.006 0 0
1 30 LYS QB 4 no 100.0 95.9 0.127 0.132 0.005 14 0 no 0.084 0 0
1 30 LYS QE 29 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.023 0 0
1 30 LYS QG 3 no 100.0 100.0 1.595 1.595 0.000 19 8 no 0.032 0 0
1 31 HIS QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 ARG QB 8 no 100.0 99.1 0.506 0.511 0.005 13 4 no 0.107 0 0
1 33 ARG QD 16 no 100.0 0.0 0.000 0.016 0.016 10 4 no 0.229 0 0
1 33 ARG QG 21 no 100.0 0.0 0.000 0.011 0.011 8 0 no 0.189 0 0
1 34 SER QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 35 GLY QA 28 no 0.0 0.0 0.000 0.018 0.018 8 4 no 0.166 0 0
1 36 GLU QB 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.094 0 0
1 36 GLU QG 70 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.071 0 0
1 37 CYS QB 27 no 100.0 0.0 0.000 0.006 0.006 8 4 no 0.109 0 0
1 38 PHE QB 33 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.116 0 0
1 39 TYR QB 54 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.179 0 0
1 40 LYS QB 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 GLU QG 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QB 32 no 100.0 92.2 0.486 0.528 0.041 6 0 no 0.173 0 0
1 43 ARG QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 ASN QB 26 no 0.0 0.0 0.000 0.001 0.001 8 4 no 0.079 0 0
1 45 LEU QB 12 no 100.0 0.0 0.000 0.002 0.002 12 4 no 0.067 0 0
1 45 LEU QD 1 no 80.0 0.0 0.000 0.033 0.033 30 16 no 0.133 0 0
1 46 GLN QB 25 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.119 0 0
1 46 GLN QE 44 no 100.0 0.0 0.000 0.002 0.002 6 4 no 0.094 0 0
1 46 GLN QG 65 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.080 0 0
1 47 CYS QB 43 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.073 0 0
1 48 ILE QG 11 no 0.0 0.0 0.000 0.005 0.005 12 4 no 0.172 0 0
1 49 CYS QB 9 no 5.0 0.0 0.000 0.083 0.083 12 0 no 0.250 0 0
1 50 ASP QB 53 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.042 0 0
1 52 CYS QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 53 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.017 0 0
1 54 TYR QB 63 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.113 0 0
stop_
save_
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