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 |
|
|
484960 |
2jug   |
15442 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2jug
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 0.236
_Stereo_assign_list.Total_e_high_states 18.524
_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 PRO QD 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 GLY QA 4 no 100.0 100.0 0.518 0.518 0.000 22 0 no 0.000 0 0
1 10 LEU QB 46 no 90.0 95.2 0.309 0.325 0.016 1 0 no 0.161 0 0
1 13 HIS QB 21 no 100.0 99.6 0.823 0.826 0.003 4 0 no 0.172 0 0
1 18 GLY QA 5 no 100.0 98.6 1.689 1.713 0.024 22 6 no 0.210 0 0
1 20 ARG QB 45 no 100.0 100.0 2.281 2.282 0.001 1 0 no 0.089 0 0
1 22 TRP QB 44 no 100.0 100.0 0.362 0.362 0.000 1 0 no 0.000 0 0
1 24 GLU QG 48 no 70.0 99.5 0.140 0.141 0.001 1 1 no 0.063 0 0
1 25 GLY QA 6 no 100.0 99.8 0.030 0.030 0.000 13 0 no 0.023 0 0
1 26 GLU QG 43 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.041 0 0
1 27 ARG QB 42 no 100.0 100.0 0.672 0.672 0.000 1 0 no 0.000 0 0
1 29 ARG QD 3 no 100.0 98.4 0.306 0.311 0.005 24 1 no 0.109 0 0
1 31 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QE 17 no 100.0 100.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 33 PRO QD 2 no 100.0 99.8 4.758 4.766 0.009 24 1 no 0.173 0 0
1 34 PRO QB 30 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 34 PRO QD 9 no 100.0 95.6 0.175 0.183 0.008 11 1 no 0.173 0 0
1 35 GLY QA 7 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 37 MET QB 41 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 MET QG 28 no 100.0 100.0 0.720 0.720 0.000 2 0 no 0.000 0 0
1 39 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 42 GLN QB 27 no 40.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 42 GLN QE 11 no 20.0 81.8 0.042 0.051 0.009 10 0 no 0.193 0 0
1 42 GLN QG 23 no 100.0 99.9 0.596 0.597 0.001 3 0 no 0.093 0 0
1 44 ARG QD 14 no 20.0 87.8 0.032 0.037 0.004 8 0 no 0.192 0 0
1 45 LEU QB 39 no 20.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 46 GLY QA 20 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 47 GLY QA 10 no 100.0 100.0 0.024 0.024 0.000 10 0 no 0.000 0 0
1 49 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 49 ARG QD 22 no 60.0 83.2 0.087 0.104 0.017 3 0 no 0.242 0 0
1 49 ARG QG 37 no 100.0 97.6 0.684 0.701 0.017 1 0 no 0.251 0 0
1 50 HIS QB 36 no 100.0 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0
1 51 GLU QG 26 no 90.0 96.0 1.498 1.560 0.062 2 0 no 0.320 0 0
1 52 LEU QB 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 53 ILE QG 13 no 100.0 100.0 0.274 0.274 0.000 8 0 no 0.000 0 0
1 57 ARG QB 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 58 GLN QE 1 no 100.0 97.7 1.991 2.039 0.048 27 6 no 0.311 0 0
1 58 GLN QG 33 no 70.0 100.0 0.149 0.149 0.000 1 0 no 0.000 0 0
1 60 GLN QE 8 no 30.0 35.9 0.003 0.008 0.005 11 0 no 0.116 0 0
1 61 PRO QD 19 no 100.0 100.0 0.003 0.003 0.000 5 0 no 0.095 0 0
1 64 GLN QE 12 no 40.0 99.9 0.021 0.021 0.000 9 0 no 0.007 0 0
1 65 GLY QA 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 GLY QA 16 no 30.0 86.9 0.013 0.015 0.002 6 0 no 0.099 0 0
1 71 PRO QB 32 no 60.0 100.0 0.015 0.015 0.000 1 0 no 0.000 0 0
1 71 PRO QD 18 no 100.0 100.0 0.006 0.006 0.000 5 0 no 0.147 0 0
1 75 ASN QB 47 no 20.0 48.7 0.001 0.002 0.001 1 1 no 0.106 0 0
1 75 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 GLY QA 15 no 20.0 76.0 0.011 0.014 0.003 7 1 no 0.149 0 0
stop_
save_
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