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 |
|
|
540895 |
2leo   |
17719 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2leo
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.036
_Stereo_assign_list.Total_e_high_states 83.260
_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 GLU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 6 LEU QD 75 no 10.0 99.8 0.000 0.000 0.000 7 2 no 0.003 0 0
1 8 PRO QB 71 no 50.0 98.1 0.015 0.015 0.000 9 2 no 0.062 0 0
1 8 PRO QD 66 no 15.0 87.5 0.002 0.002 0.000 12 2 no 0.048 0 0
1 9 LYS QE 76 no 100.0 0.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 9 LYS QG 52 no 100.0 0.0 0.000 0.000 0.000 19 6 no 0.000 0 0
1 10 LYS QB 74 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 10 LYS QG 77 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.049 0 0
1 11 VAL QG 8 no 100.0 100.0 2.017 2.017 0.000 41 13 no 0.028 0 0
1 12 ASP QB 65 no 10.0 88.6 0.000 0.000 0.000 12 0 no 0.008 0 0
1 13 CYS QB 26 no 100.0 100.0 1.865 1.866 0.000 30 14 no 0.036 0 0
1 15 ILE QG 37 no 100.0 0.0 0.000 0.000 0.000 24 1 no 0.000 0 0
1 16 TYR QB 17 no 100.0 100.0 0.061 0.061 0.000 34 13 no 0.000 0 0
1 17 LYS QB 60 no 85.0 100.0 0.104 0.104 0.000 16 2 no 0.000 0 0
1 17 LYS QG 68 no 15.0 99.3 0.013 0.013 0.000 11 2 no 0.043 0 0
1 18 LYS QG 58 no 100.0 0.0 0.000 0.000 0.000 17 0 no 0.024 0 0
1 19 TYR QB 24 no 100.0 36.3 0.000 0.000 0.000 31 14 no 0.018 0 0
1 20 PRO QB 36 no 75.0 100.0 0.545 0.545 0.000 25 9 no 0.000 0 0
1 20 PRO QD 28 no 100.0 100.0 0.250 0.250 0.000 30 17 no 0.015 0 0
1 20 PRO QG 70 no 100.0 99.9 0.066 0.067 0.000 11 7 no 0.022 0 0
1 21 VAL QG 39 no 75.0 99.9 0.201 0.201 0.000 23 7 no 0.064 0 0
1 22 VAL QG 61 no 100.0 0.0 0.000 0.000 0.000 15 2 no 0.000 0 0
1 24 ILE QG 29 no 100.0 100.0 0.106 0.106 0.000 29 9 no 0.019 0 0
1 25 PRO QD 33 no 5.0 78.3 0.000 0.000 0.000 28 13 no 0.018 0 0
1 25 PRO QG 62 no 40.0 100.0 0.017 0.017 0.000 15 9 no 0.000 0 0
1 26 CYS QB 35 no 100.0 99.8 0.291 0.291 0.001 26 16 no 0.043 0 0
1 27 PRO QB 32 no 100.0 100.0 1.030 1.031 0.000 28 13 no 0.035 0 0
1 27 PRO QD 10 no 100.0 99.9 0.493 0.493 0.001 40 28 no 0.071 0 0
1 27 PRO QG 67 no 55.0 100.0 0.011 0.011 0.000 12 9 no 0.000 0 0
1 28 ILE QG 57 no 90.0 100.0 0.155 0.155 0.000 17 0 no 0.016 0 0
1 30 TYR QB 49 no 85.0 98.7 0.018 0.019 0.000 20 1 no 0.046 0 0
1 31 LEU QB 34 no 100.0 100.0 1.189 1.189 0.000 27 13 no 0.000 0 0
1 31 LEU QD 46 no 100.0 100.0 2.891 2.891 0.001 21 10 no 0.071 0 0
1 32 PRO QB 7 no 100.0 99.6 0.516 0.518 0.002 42 15 no 0.087 0 0
1 32 PRO QD 22 no 100.0 99.7 0.204 0.204 0.001 32 13 no 0.071 0 0
1 32 PRO QG 73 no 95.0 98.8 0.028 0.029 0.000 9 7 no 0.082 0 0
1 33 VAL QG 3 no 100.0 100.0 13.926 13.926 0.000 61 17 no 0.001 0 0
1 34 CYS QB 19 no 100.0 99.5 0.836 0.840 0.004 32 3 no 0.115 0 0
1 35 GLY QA 23 no 100.0 99.7 0.224 0.224 0.001 31 9 no 0.075 0 0
1 36 SER QB 41 no 65.0 99.5 0.028 0.028 0.000 22 7 no 0.030 0 0
1 37 ASP QB 25 no 100.0 100.0 0.894 0.895 0.000 30 11 no 0.030 0 0
1 38 TYR QB 45 no 100.0 0.0 0.000 0.000 0.000 21 1 no 0.000 0 0
1 39 ILE QG 18 no 100.0 100.0 4.616 4.616 0.001 33 7 no 0.051 0 0
1 41 TYR QB 5 no 100.0 100.0 7.319 7.320 0.001 43 21 no 0.049 0 0
1 42 GLY QA 31 no 100.0 100.0 5.392 5.393 0.001 28 4 no 0.069 0 0
1 43 ASN QB 15 no 70.0 90.1 0.018 0.020 0.002 36 20 no 0.069 0 0
1 43 ASN QD 4 no 100.0 100.0 5.521 5.521 0.000 52 25 no 0.035 0 0
1 44 GLU QB 42 no 100.0 99.3 0.304 0.306 0.002 22 9 no 0.092 0 0
1 44 GLU QG 64 no 45.0 99.4 0.051 0.051 0.000 14 5 no 0.053 0 0
1 45 CYS QB 40 no 100.0 100.0 0.262 0.262 0.000 23 10 no 0.000 0 0
1 46 HIS QB 12 no 100.0 99.9 1.282 1.283 0.001 37 12 no 0.069 0 0
1 47 LEU QB 9 no 100.0 100.0 2.523 2.523 0.000 40 16 no 0.039 0 0
1 47 LEU QD 1 no 100.0 100.0 2.511 2.511 0.000 65 25 no 0.000 0 0
1 48 CYS QB 13 no 100.0 100.0 5.101 5.102 0.000 36 13 no 0.036 0 0
1 50 GLU QB 43 no 10.0 1.7 0.000 0.001 0.001 22 11 no 0.052 0 0
1 50 GLU QG 38 no 65.0 99.1 0.081 0.082 0.001 24 14 no 0.041 0 0
1 51 SER QB 21 no 100.0 99.9 2.429 2.431 0.002 32 10 no 0.148 0 0
1 52 LEU QB 14 no 100.0 99.9 0.047 0.047 0.000 36 15 no 0.028 0 0
1 52 LEU QD 16 no 100.0 100.0 1.839 1.839 0.000 35 16 no 0.024 0 0
1 53 LYS QG 54 no 15.0 100.0 0.015 0.015 0.000 18 1 no 0.001 0 0
1 54 SER QB 30 no 100.0 99.7 0.152 0.152 0.000 29 12 no 0.055 0 0
1 55 ASN QB 59 no 60.0 98.2 0.004 0.005 0.000 17 7 no 0.040 0 0
1 55 ASN QD 72 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 56 GLY QA 51 no 100.0 100.0 1.051 1.051 0.000 20 8 no 0.038 0 0
1 57 ARG QB 27 no 100.0 98.7 0.044 0.044 0.001 30 16 no 0.051 0 0
1 57 ARG QD 63 no 15.0 99.7 0.021 0.021 0.000 15 11 no 0.031 0 0
1 57 ARG QG 44 no 45.0 97.2 0.028 0.029 0.001 22 15 no 0.055 0 0
1 58 VAL QG 2 no 100.0 100.0 6.380 6.381 0.001 64 29 no 0.041 0 0
1 59 GLN QB 56 no 65.0 100.0 0.116 0.116 0.000 18 10 no 0.011 0 0
1 59 GLN QE 47 no 90.0 100.0 1.306 1.307 0.001 21 16 no 0.039 0 0
1 60 PHE QB 6 no 20.0 100.0 0.056 0.056 0.000 42 13 no 0.008 0 0
1 61 LEU QB 20 no 100.0 99.6 0.104 0.104 0.000 32 7 no 0.048 0 0
1 61 LEU QD 11 no 100.0 99.9 1.989 1.991 0.001 38 11 no 0.046 0 0
1 62 HIS QB 48 no 100.0 100.0 0.447 0.447 0.000 20 0 no 0.000 0 0
1 63 ASP QB 69 no 45.0 97.8 0.012 0.013 0.000 11 4 no 0.054 0 0
1 64 GLY QA 50 no 100.0 100.0 2.595 2.595 0.000 20 8 no 0.035 0 0
1 65 SER QB 55 no 100.0 96.9 0.053 0.055 0.002 18 4 no 0.087 0 0
1 66 CYS QB 53 no 100.0 99.8 1.560 1.564 0.003 18 1 no 0.072 0 0
stop_
save_
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