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 |
|
|
574884 |
2mjn   |
19735 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mjn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 10
_Stereo_assign_list.Total_e_low_states 0.089
_Stereo_assign_list.Total_e_high_states 235.289
_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 9 VAL QG 8 no 100.0 100.0 7.740 7.741 0.001 25 1 no 0.061 0 0
1 11 VAL QG 13 no 100.0 100.0 3.553 3.553 0.001 16 1 no 0.046 0 0
1 14 LEU QD 9 no 100.0 100.0 5.841 5.844 0.003 22 4 no 0.081 0 0
1 16 PRO QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 ILE QG 25 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.059 0 0
1 21 GLU QG 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 23 ILE QG 28 no 100.0 100.0 1.376 1.376 0.000 3 0 no 0.000 0 0
1 24 LYS QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.051 0 0
1 24 LYS QG 43 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 33 ILE QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 38 VAL QG 14 no 100.0 100.0 4.583 4.583 0.000 14 1 no 0.000 0 0
1 39 VAL QG 21 no 100.0 99.7 1.000 1.003 0.003 6 0 no 0.164 0 0
1 51 GLY QA 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 53 VAL QG 1 no 100.0 99.9 8.631 8.638 0.007 33 1 no 0.162 0 0
1 56 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 ASN QB 39 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.108 0 0
1 65 ILE QG 27 no 100.0 100.0 1.510 1.510 0.000 3 0 no 0.000 0 0
1 66 GLN QE 23 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 71 GLN QG 38 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.140 0 0
1 73 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 73 LEU QD 15 no 100.0 99.9 0.983 0.984 0.001 12 0 no 0.047 0 0
1 101 LEU QD 18 no 100.0 99.9 6.785 6.795 0.010 9 0 no 0.313 0 0
1 106 VAL QG 7 no 100.0 100.0 32.352 32.357 0.005 25 0 no 0.102 0 0
1 107 VAL QG 4 no 100.0 99.9 20.079 20.091 0.012 27 0 no 0.133 0 0
1 108 ASN QB 36 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.032 0 0
1 117 VAL QG 2 no 100.0 100.0 11.343 11.343 0.000 29 2 no 0.023 0 0
1 119 CYS QB 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 122 VAL QG 17 no 100.0 100.0 12.407 12.408 0.001 9 0 no 0.079 0 0
1 126 LEU QD 6 no 100.0 100.0 25.235 25.237 0.002 25 0 no 0.091 0 0
1 130 LEU QD 16 no 100.0 100.0 11.311 11.315 0.004 9 0 no 0.075 0 0
1 133 GLN QB 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 135 PHE QB 34 no 100.0 99.9 0.137 0.137 0.000 2 0 no 0.023 0 0
1 141 ILE QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.015 0 0
1 145 ARG QD 32 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 146 VAL QG 5 no 100.0 99.9 5.798 5.802 0.004 26 0 no 0.078 0 0
1 155 VAL QG 3 no 100.0 100.0 10.151 10.151 0.000 27 0 no 0.017 0 0
1 161 GLU QG 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 165 HIS QB 26 no 100.0 100.0 1.357 1.357 0.000 3 0 no 0.000 0 0
1 167 ILE QG 19 no 100.0 100.0 0.311 0.311 0.000 8 2 no 0.017 0 0
1 168 VAL QG 12 no 100.0 100.0 21.101 21.104 0.004 16 0 no 0.134 0 0
1 169 SER QB 30 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.132 0 0
1 170 VAL QG 11 no 100.0 100.0 23.883 23.894 0.011 17 1 no 0.112 0 0
1 171 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 175 ILE QG 22 no 100.0 97.4 0.354 0.363 0.009 5 0 no 0.135 0 0
1 177 GLY QA 47 no 100.0 100.0 0.170 0.170 0.000 1 0 no 0.000 0 0
1 179 VAL QG 20 no 100.0 100.0 2.077 2.077 0.000 7 0 no 0.000 0 0
1 180 VAL QG 10 no 100.0 100.0 15.135 15.135 0.000 18 1 no 0.008 0 0
stop_
save_
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