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 |
|
|
434528 |
2jx8   |
15550 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jx8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_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 0.212
_Stereo_assign_list.Total_e_high_states 30.717
_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 6 LEU QB 26 no 100.0 0.0 0.000 0.140 0.140 12 8 no 0.647 0 7
1 6 LEU QD 5 no 90.0 100.0 0.077 0.077 0.000 19 10 no 0.000 0 0
1 7 PRO QB 63 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.083 0 0
1 7 PRO QD 30 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.027 0 0
1 7 PRO QG 46 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 8 GLU QB 59 no 55.0 100.0 0.097 0.097 0.000 4 0 no 0.019 0 0
1 10 LEU QB 16 no 100.0 100.0 2.526 2.526 0.000 14 6 no 0.025 0 0
1 10 LEU QD 2 no 100.0 100.0 2.413 2.414 0.000 30 17 no 0.070 0 0
1 11 VAL QG 14 no 100.0 99.6 5.158 5.177 0.018 14 2 no 0.459 0 0
1 14 GLY QA 42 no 100.0 100.0 1.792 1.792 0.000 8 2 no 0.027 0 0
1 15 TRP QB 13 no 100.0 100.0 1.066 1.066 0.000 16 10 no 0.031 0 0
1 16 GLU QG 58 no 10.0 99.8 0.003 0.003 0.000 4 0 no 0.009 0 0
1 17 LYS QB 15 no 100.0 0.0 0.000 0.000 0.000 14 4 no 0.000 0 0
1 17 LYS QG 7 no 90.0 100.0 0.463 0.463 0.000 17 6 no 0.002 0 0
1 18 CYS QB 32 no 100.0 100.0 0.325 0.325 0.000 10 0 no 0.011 0 0
1 19 TRP QB 21 no 100.0 100.0 0.504 0.504 0.000 12 0 no 0.000 0 0
1 20 SER QB 6 no 100.0 100.0 1.203 1.203 0.000 17 4 no 0.008 0 0
1 21 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.018 0 0
1 22 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.023 0 0
1 22 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 22 ARG QG 48 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 23 GLU QB 28 no 100.0 0.0 0.000 0.002 0.002 11 4 no 0.059 0 0
1 23 GLU QG 39 no 100.0 99.9 0.620 0.620 0.001 8 0 no 0.032 0 0
1 24 ASN QB 41 no 100.0 24.9 0.000 0.001 0.001 8 2 no 0.058 0 0
1 24 ASN QD 62 no 100.0 99.9 0.168 0.168 0.000 2 2 no 0.058 0 0
1 25 ARG QB 17 no 100.0 98.4 0.235 0.239 0.004 14 10 no 0.061 0 0
1 25 ARG QD 25 no 5.0 70.2 0.001 0.001 0.000 12 8 no 0.062 0 0
1 25 ARG QG 20 no 60.0 99.4 0.029 0.029 0.000 13 6 no 0.034 0 0
1 26 PRO QB 40 no 95.0 99.9 0.792 0.793 0.001 8 2 no 0.058 0 0
1 26 PRO QD 36 no 100.0 99.4 0.449 0.452 0.003 9 4 no 0.061 0 0
1 26 PRO QG 52 no 100.0 99.8 2.784 2.789 0.004 5 0 no 0.085 0 0
1 27 TYR QB 19 no 100.0 0.0 0.000 0.000 0.000 13 0 no 0.016 0 0
1 28 TYR QB 4 no 100.0 99.9 0.674 0.674 0.001 20 8 no 0.030 0 0
1 29 PHE QB 18 no 70.0 100.0 0.011 0.011 0.000 13 0 no 0.000 0 0
1 30 ASN QB 3 no 100.0 96.4 0.149 0.154 0.005 25 7 no 0.086 0 0
1 30 ASN QD 23 no 100.0 99.3 0.750 0.755 0.005 12 5 no 0.086 0 0
1 31 ARG QB 12 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.025 0 0
1 31 ARG QD 29 no 100.0 0.0 0.000 0.000 0.000 11 8 no 0.015 0 0
1 31 ARG QG 11 no 100.0 0.0 0.000 0.000 0.000 16 8 no 0.009 0 0
1 32 PHE QB 31 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.053 0 0
1 34 ASN QB 43 no 100.0 0.0 0.000 0.001 0.001 7 1 no 0.090 0 0
1 34 ASN QD 64 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 35 GLN QB 8 no 100.0 100.0 0.478 0.478 0.000 17 8 no 0.000 0 0
1 35 GLN QE 49 no 100.0 100.0 0.155 0.155 0.000 6 6 no 0.000 0 0
1 35 GLN QG 24 no 100.0 99.5 0.759 0.762 0.004 12 8 no 0.078 0 0
1 37 LEU QB 10 no 100.0 95.8 0.005 0.005 0.000 16 8 no 0.030 0 0
1 37 LEU QD 1 no 100.0 100.0 1.624 1.624 0.000 31 16 no 0.019 0 0
1 38 TRP QB 27 no 100.0 99.2 1.303 1.314 0.011 11 0 no 0.121 0 0
1 39 GLU QB 57 no 100.0 100.0 0.386 0.386 0.000 4 0 no 0.023 0 0
1 40 MET QB 35 no 100.0 100.0 0.333 0.333 0.000 9 4 no 0.000 0 0
1 40 MET QG 9 no 30.0 80.1 0.013 0.016 0.003 17 12 no 0.057 0 0
1 41 PRO QB 38 no 100.0 100.0 3.067 3.067 0.000 9 6 no 0.019 0 0
1 41 PRO QD 37 no 100.0 0.0 0.000 0.001 0.001 9 6 no 0.052 0 0
1 41 PRO QG 47 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.070 0 0
1 42 VAL QG 60 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 43 LEU QD 22 no 15.0 4.1 0.000 0.001 0.001 12 1 no 0.136 0 0
1 45 GLN QB 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.045 0 0
1 45 GLN QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 46 HIS QB 51 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 ASP QB 44 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.074 0 0
1 48 VAL QG 50 no 5.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 49 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 51 ASP QB 53 no 60.0 100.0 0.092 0.092 0.000 4 0 no 0.013 0 0
1 52 PRO QD 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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