NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
383178 |
1jv8   |
5171 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1jv8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 37
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 56.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 23
_Stereo_assign_list.Total_e_low_states 4.408
_Stereo_assign_list.Total_e_high_states 90.245
_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 QB 2 yes 100.0 98.0 0.506 0.516 0.010 14 0 no 0.157 0 0
1 2 PRO QD 25 yes 100.0 99.8 0.943 0.945 0.002 4 0 no 0.093 0 0
1 4 PHE QB 27 yes 91.3 99.2 0.655 0.661 0.005 4 2 no 0.172 0 0
1 6 LEU QD 1 no 100.0 100.0 6.645 6.645 0.000 18 0 no 0.066 0 0
1 8 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 9 PRO QB 15 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.021 0 0
1 9 PRO QD 26 yes 100.0 100.0 0.410 0.410 0.000 4 2 no 0.000 0 0
1 9 PRO QG 31 yes 100.0 100.0 1.103 1.103 0.000 3 0 no 0.000 0 0
1 12 GLY QA 5 no 95.7 100.0 0.011 0.011 0.000 9 0 no 0.259 0 0
1 14 CYS QB 30 yes 100.0 100.0 0.554 0.554 0.000 3 0 no 0.037 0 0
1 15 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ARG QB 14 yes 100.0 100.0 2.016 2.016 0.000 7 0 no 0.025 0 0
1 22 PHE QB 12 yes 100.0 99.6 5.121 5.141 0.020 8 2 no 0.188 0 0
1 23 TYR QB 33 yes 100.0 99.9 2.155 2.157 0.001 3 2 no 0.072 0 0
1 23 TYR QD 36 yes 100.0 100.0 1.701 1.701 0.000 1 0 no 0.000 0 0
1 24 ASN QB 8 yes 100.0 99.8 4.500 4.508 0.007 8 0 no 0.161 0 0
1 24 ASN QD 11 no 100.0 100.0 0.397 0.397 0.000 8 2 no 0.020 0 0
1 28 GLY QA 20 yes 100.0 99.9 0.825 0.825 0.001 5 0 no 0.075 0 0
1 29 LEU QD 10 no 39.1 100.0 2.277 2.278 0.001 8 2 no 0.118 0 0
1 30 CYS QB 19 no 30.4 42.6 0.001 0.002 0.001 5 0 no 0.162 0 0
1 31 GLN QB 24 yes 100.0 100.0 0.558 0.558 0.000 4 0 no 0.015 0 0
1 31 GLN QE 18 no 100.0 100.0 0.694 0.695 0.000 6 4 no 0.021 0 0
1 33 PHE QB 17 yes 100.0 99.8 2.004 2.008 0.004 6 0 no 0.105 0 0
1 34 VAL QG 16 no 100.0 100.0 8.856 8.856 0.000 6 0 no 0.030 0 0
1 35 TYR QB 23 yes 100.0 100.0 0.609 0.609 0.000 4 0 no 0.000 0 0
1 35 TYR QD 3 no 100.0 100.0 20.780 20.780 0.000 12 1 no 0.000 0 0
1 35 TYR QE 13 no 100.0 100.0 12.631 12.631 0.000 7 0 no 0.000 0 0
1 41 LYS QB 22 yes 100.0 100.0 0.459 0.459 0.000 4 0 no 0.046 0 0
1 42 ARG QB 7 yes 95.7 64.0 0.424 0.661 0.238 9 2 no 0.282 0 0
1 43 ASN QB 34 yes 100.0 100.0 0.789 0.789 0.000 2 0 no 0.000 0 0
1 43 ASN QD 4 no 100.0 50.3 4.169 8.283 4.114 12 4 no 0.059 0 0
1 44 ASN QB 29 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 44 ASN QD 6 no 100.0 100.0 1.043 1.043 0.000 9 1 no 0.000 0 0
1 45 PHE QB 9 yes 100.0 100.0 0.984 0.984 0.000 8 1 no 0.034 0 0
1 47 SER QB 21 yes 100.0 99.9 1.293 1.294 0.001 4 0 no 0.072 0 0
1 51 CYS QB 32 yes 100.0 100.0 0.678 0.678 0.000 3 1 no 0.000 0 0
1 52 MET QB 28 no 100.0 100.0 0.047 0.047 0.000 3 0 no 0.680 0 1
stop_
save_
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