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 |
|
|
434795 |
2jxn   |
15562 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jxn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_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 0.122
_Stereo_assign_list.Total_e_high_states 43.928
_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 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 3 PRO QD 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LEU QD 24 no 85.0 100.0 1.137 1.137 0.000 5 2 no 0.000 0 0
1 9 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.021 0 0
1 10 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.016 0 0
1 13 LEU QD 36 no 85.0 99.8 0.748 0.750 0.001 3 0 no 0.103 0 0
1 16 LEU QD 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 GLU QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 ASN QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 PRO QD 18 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.015 0 0
1 42 VAL QG 9 no 35.0 99.5 0.223 0.224 0.001 10 0 no 0.070 0 0
1 43 GLY QA 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 ASN QD 17 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.013 0 0
1 49 PHE QB 6 no 100.0 0.0 0.000 0.013 0.013 14 2 no 0.211 0 0
1 50 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LEU QD 3 no 100.0 99.9 8.769 8.773 0.005 16 0 no 0.094 0 0
1 51 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 GLU QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.050 0 0
1 52 PRO QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LEU QD 23 no 100.0 100.0 2.489 2.489 0.000 5 0 no 0.064 0 0
1 57 ARG QD 20 no 100.0 0.0 0.000 0.016 0.016 6 2 no 0.207 0 0
1 58 LEU QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 58 LEU QD 8 no 100.0 99.2 1.454 1.465 0.011 12 1 no 0.234 0 0
1 60 ARG QB 31 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 60 ARG QG 51 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.178 0 0
1 61 VAL QG 2 no 100.0 99.7 5.239 5.253 0.014 18 5 no 0.225 0 0
1 63 LEU QB 22 no 0.0 0.0 0.000 0.003 0.003 6 4 no 0.111 0 0
1 63 LEU QD 50 no 75.0 100.0 1.432 1.432 0.000 2 0 no 0.000 0 0
1 64 VAL QG 5 no 100.0 99.9 4.136 4.140 0.003 15 4 no 0.111 0 0
1 65 ARG QB 19 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 65 ARG QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 ARG QB 48 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.092 0 0
1 67 ASP QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.059 0 0
1 68 ARG QB 29 no 0.0 0.0 0.000 0.003 0.003 4 0 no 0.084 0 0
1 70 GLN QG 47 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.121 0 0
1 72 VAL QG 16 no 95.0 100.0 3.968 3.968 0.000 6 0 no 0.000 0 0
1 73 GLU QG 46 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.090 0 0
1 75 TYR QB 7 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.006 0 0
1 76 LEU QB 15 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 76 LEU QD 4 no 100.0 100.0 11.425 11.430 0.005 16 2 no 0.097 0 0
1 78 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.007 0 0
1 83 ASN QB 14 no 100.0 91.7 0.213 0.232 0.019 8 4 no 0.156 0 0
1 83 ASN QD 11 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.127 0 0
1 84 ASN QB 12 no 0.0 0.0 0.000 0.001 0.001 8 0 no 0.086 0 0
1 84 ASN QD 28 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.100 0 0
1 85 VAL QG 1 no 90.0 99.7 2.286 2.293 0.007 18 2 no 0.109 0 0
1 88 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.041 0 0
1 91 GLU QG 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 95 VAL QG 10 no 40.0 99.7 0.285 0.286 0.001 10 2 no 0.054 0 0
1 98 LEU QB 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.051 0 0
1 99 ASN QB 41 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.056 0 0
1 99 ASN QD 35 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.047 0 0
1 101 ILE QG 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 103 LYS QG 26 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.046 0 0
1 104 GLN QG 39 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 109 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 110 ASN QB 37 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
1 115 PHE QB 25 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
stop_
save_
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