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 |
|
|
399047 |
1tv0   |
6264 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1tv0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 4.9
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.282
_Stereo_assign_list.Total_e_high_states 19.418
_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 4 CYS QB 11 no 100.0 96.5 1.449 1.501 0.052 16 3 no 0.519 0 1
1 5 TYR QB 6 no 100.0 100.0 0.260 0.261 0.000 19 3 no 0.020 0 0
1 6 CYS QB 17 no 90.0 54.5 0.000 0.000 0.000 12 3 no 0.066 0 0
1 7 ARG QB 4 no 100.0 99.9 1.928 1.930 0.002 21 6 no 0.117 0 0
1 7 ARG QD 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 7 ARG QH1 28 no 100.0 99.8 0.484 0.485 0.001 5 2 no 0.115 0 0
1 7 ARG QH2 27 no 40.0 93.9 0.017 0.018 0.001 6 2 no 0.115 0 0
1 8 LYS QB 32 no 100.0 100.0 0.000 0.000 0.000 2 1 no 0.007 0 0
1 8 LYS QE 40 no 100.0 100.0 0.000 0.000 0.000 1 1 no 0.007 0 0
1 8 LYS QG 30 no 75.0 89.9 0.143 0.159 0.016 3 1 no 0.533 0 1
1 9 GLY QA 22 no 75.0 86.3 0.085 0.099 0.014 10 3 no 0.988 0 2
1 10 HIS QB 20 no 100.0 0.0 0.000 0.025 0.025 12 4 no 0.520 0 1
1 11 CYS QB 7 no 70.0 24.7 0.117 0.475 0.358 19 8 yes 1.565 2 6
1 12 LYS QB 39 no 100.0 47.5 0.000 0.000 0.000 1 1 no 0.007 0 0
1 12 LYS QG 36 no 95.0 99.9 1.762 1.763 0.001 1 0 no 0.093 0 0
1 13 ARG QB 19 no 65.0 72.6 0.040 0.055 0.015 12 4 no 0.192 0 0
1 13 ARG QD 35 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 ARG QG 38 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 14 GLY QA 29 no 100.0 0.0 0.000 0.000 0.000 4 1 no 0.000 0 0
1 15 GLU QB 16 no 100.0 91.5 0.252 0.276 0.023 13 7 no 0.583 0 1
1 15 GLU QG 8 no 90.0 85.9 2.387 2.779 0.392 17 7 yes 1.007 1 3
1 16 ARG QD 34 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 17 VAL QG 9 no 70.0 82.2 1.195 1.453 0.258 16 2 yes 1.293 10 15
1 18 ARG QG 25 no 100.0 100.0 0.001 0.001 0.000 8 1 no 0.106 0 0
1 19 GLY QA 13 yes 75.0 31.2 0.435 1.394 0.959 14 6 no 0.450 0 0
1 21 CYS QB 5 no 100.0 100.0 1.592 1.592 0.000 20 8 no 0.000 0 0
1 22 GLY QA 21 no 30.0 100.0 0.004 0.004 0.000 11 4 no 0.000 0 0
1 23 ILE QG 26 no 10.0 100.0 0.005 0.005 0.000 7 0 no 0.000 0 0
1 24 ARG QB 37 no 80.0 7.5 0.000 0.005 0.005 1 1 no 0.192 0 0
1 25 PHE QB 2 no 100.0 100.0 1.064 1.064 0.000 24 7 no 0.016 0 0
1 26 LEU QB 31 no 85.0 89.0 0.063 0.071 0.008 2 1 no 0.000 0 0
1 26 LEU QD 10 no 75.0 15.7 0.013 0.082 0.069 16 3 no 0.937 0 2
1 27 TYR QB 1 yes 100.0 99.9 2.667 2.668 0.001 28 6 no 0.044 0 0
1 28 CYS QB 18 no 60.0 98.2 0.536 0.546 0.010 12 4 no 0.117 0 0
1 29 CYS QB 23 no 70.0 72.2 0.135 0.187 0.052 10 4 no 0.519 0 1
1 30 PRO QB 14 no 40.0 85.3 0.012 0.015 0.002 14 8 no 0.169 0 0
1 30 PRO QD 3 no 30.0 71.5 0.007 0.010 0.003 22 11 no 0.138 0 0
1 30 PRO QG 12 no 95.0 100.0 0.482 0.482 0.000 16 8 no 0.033 0 0
1 31 ARG QB 15 no 25.0 9.3 0.001 0.010 0.009 13 7 no 0.220 0 0
1 31 ARG QG 33 no 10.0 6.6 0.000 0.000 0.000 1 0 no 0.042 0 0
1 32 ARG QB 24 no 65.0 11.2 0.001 0.007 0.006 9 7 no 0.192 0 0
stop_
save_
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