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 |
|
|
484797 |
2js2   |
15351 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2js2
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 0.367
_Stereo_assign_list.Total_e_high_states 173.361
_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 5 GLU QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 VAL QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 VAL QG 9 no 100.0 99.6 9.690 9.730 0.040 23 10 no 0.226 0 0
1 9 VAL QG 3 no 100.0 99.8 22.296 22.340 0.044 32 16 no 0.226 0 0
1 13 PHE QB 23 no 100.0 99.9 1.040 1.040 0.001 7 1 no 0.063 0 0
1 14 ASP QB 27 no 80.0 96.5 0.651 0.674 0.023 6 0 no 0.248 0 0
1 15 TYR QB 24 no 100.0 100.0 0.583 0.583 0.000 7 2 no 0.000 0 0
1 16 VAL QG 26 no 100.0 99.9 3.595 3.598 0.003 6 0 no 0.147 0 0
1 18 GLN QB 31 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.059 0 0
1 18 GLN QG 30 no 0.0 0.0 0.000 0.005 0.005 6 4 no 0.239 0 0
1 19 GLN QB 47 no 90.0 99.6 0.394 0.396 0.002 2 0 no 0.165 0 0
1 22 GLU QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.149 0 0
1 23 LEU QB 12 no 100.0 99.9 6.365 6.371 0.006 14 4 no 0.126 0 0
1 23 LEU QD 7 no 100.0 100.0 5.927 5.928 0.001 24 11 no 0.061 0 0
1 24 ASP QB 35 no 100.0 0.0 0.000 0.021 0.021 4 0 no 0.270 0 0
1 25 ILE QG 10 no 100.0 99.7 4.175 4.185 0.011 19 8 no 0.125 0 0
1 26 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 27 LYS QB 19 no 100.0 99.8 4.116 4.125 0.009 9 0 no 0.205 0 0
1 28 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 29 GLU QB 21 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.027 0 0
1 30 ARG QB 15 no 100.0 99.9 3.258 3.261 0.003 11 4 no 0.103 0 0
1 30 ARG QG 17 no 100.0 98.7 2.432 2.464 0.032 11 7 no 0.214 0 0
1 31 LEU QB 8 no 100.0 98.1 1.445 1.473 0.028 24 18 no 0.162 0 0
1 31 LEU QD 1 no 100.0 99.9 23.419 23.445 0.026 39 20 no 0.214 0 0
1 33 LEU QB 14 no 100.0 100.0 0.006 0.006 0.000 12 9 no 0.112 0 0
1 33 LEU QD 4 no 100.0 99.8 10.201 10.218 0.017 32 18 no 0.187 0 0
1 34 LEU QB 50 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 LEU QD 6 no 100.0 99.9 7.053 7.059 0.006 25 10 no 0.098 0 0
1 36 ASP QB 20 no 100.0 0.0 0.000 0.003 0.003 8 2 no 0.090 0 0
1 39 SER QB 45 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.114 0 0
1 41 TRP QB 18 no 100.0 100.0 0.365 0.365 0.000 10 4 no 0.015 0 0
1 42 ARG QB 13 no 100.0 99.4 0.863 0.869 0.006 13 3 no 0.108 0 0
1 42 ARG QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 VAL QG 2 no 100.0 99.9 36.943 36.966 0.023 38 25 no 0.187 0 0
1 44 ARG QB 16 no 100.0 99.2 0.445 0.448 0.004 11 5 no 0.126 0 0
1 44 ARG QG 25 no 100.0 97.5 0.457 0.468 0.012 7 3 no 0.224 0 0
1 45 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.053 0 0
1 47 MET QG 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QB 33 no 100.0 99.3 0.810 0.816 0.006 4 0 no 0.204 0 0
1 48 ASN QD 42 no 100.0 0.0 0.000 0.006 0.006 2 0 no 0.127 0 0
1 49 LYS QB 32 no 100.0 99.3 0.319 0.321 0.002 5 2 no 0.096 0 0
1 51 GLY QA 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 PHE QB 22 no 100.0 100.0 1.505 1.505 0.000 7 0 no 0.008 0 0
1 53 VAL QG 5 no 100.0 100.0 12.688 12.690 0.002 27 12 no 0.073 0 0
1 54 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 PRO QG 28 no 100.0 99.7 2.314 2.320 0.006 6 2 no 0.110 0 0
1 57 TYR QB 37 no 100.0 99.8 2.777 2.781 0.004 4 1 no 0.088 0 0
1 58 VAL QG 11 no 100.0 99.8 6.865 6.876 0.011 18 3 no 0.183 0 0
1 59 GLU QB 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 61 LYS QB 38 no 0.0 0.0 0.000 0.001 0.001 4 2 no 0.080 0 0
stop_
save_
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