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 |
|
|
595869 |
2n5s   |
25729 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n5s
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 47
_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 0.318
_Stereo_assign_list.Total_e_high_states 89.063
_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 LYS QB 25 no 30.0 97.3 0.002 0.002 0.000 3 0 no 0.025 0 0
1 5 ILE QG 24 no 90.0 80.7 0.015 0.018 0.004 3 0 no 0.192 0 0
1 6 PRO QB 39 no 100.0 99.6 0.585 0.587 0.002 2 0 no 0.124 0 0
1 6 PRO QD 7 no 100.0 96.2 0.806 0.838 0.032 5 0 no 0.206 0 0
1 8 ILE QG 23 no 30.0 92.1 0.004 0.005 0.000 3 0 no 0.050 0 0
1 12 MET QB 38 no 100.0 100.0 0.261 0.261 0.000 2 0 no 0.000 0 0
1 12 MET QG 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 13 VAL QG 1 no 100.0 99.9 11.274 11.282 0.008 10 0 no 0.103 0 0
1 16 LEU QB 37 no 100.0 100.0 0.525 0.525 0.000 2 0 no 0.000 0 0
1 16 LEU QD 47 no 100.0 100.0 1.404 1.404 0.000 1 0 no 0.000 0 0
1 17 LEU QB 9 no 100.0 99.7 2.624 2.632 0.008 5 1 no 0.098 0 0
1 17 LEU QD 28 no 100.0 99.7 3.107 3.117 0.010 3 1 no 0.119 0 0
1 18 LEU QB 36 no 70.0 6.0 0.000 0.005 0.005 2 0 no 0.079 0 0
1 19 LEU QB 46 no 100.0 100.0 0.523 0.523 0.000 1 0 no 0.000 0 0
1 20 LEU QB 17 no 100.0 100.0 0.376 0.376 0.000 4 2 no 0.018 0 0
1 21 VAL QG 4 no 100.0 100.0 14.420 14.420 0.000 7 3 no 0.015 0 0
1 22 VAL QG 2 no 100.0 100.0 12.223 12.223 0.000 8 1 no 0.024 0 0
1 24 LEU QB 22 no 100.0 100.0 0.325 0.325 0.000 3 0 no 0.000 0 0
1 24 LEU QD 35 no 100.0 94.4 2.358 2.498 0.140 2 0 no 0.433 0 0
1 25 GLY QA 10 no 100.0 100.0 2.433 2.433 0.000 5 3 no 0.006 0 0
1 26 ILE QG 16 no 100.0 100.0 1.001 1.001 0.000 4 1 no 0.024 0 0
1 27 GLY QA 3 no 100.0 98.9 2.353 2.380 0.027 7 1 no 0.123 0 0
1 28 LEU QB 27 no 100.0 100.0 1.275 1.275 0.000 3 1 no 0.000 0 0
1 28 LEU QD 41 no 100.0 100.0 7.009 7.009 0.000 2 1 no 0.017 0 0
1 29 PHE QB 5 no 100.0 96.7 0.098 0.101 0.003 6 0 no 0.146 0 0
1 30 MET QB 40 no 100.0 100.0 0.180 0.180 0.000 2 1 no 0.000 0 0
1 30 MET QG 6 no 100.0 94.4 0.006 0.006 0.000 5 0 no 0.031 0 0
1 31 ARG QB 34 no 100.0 100.0 0.462 0.462 0.000 2 0 no 0.017 0 0
1 32 ARG QB 21 no 100.0 86.6 0.202 0.234 0.031 3 0 no 0.206 0 0
1 33 ARG QB 33 no 100.0 99.3 0.046 0.046 0.000 2 0 no 0.036 0 0
1 34 HIS QB 32 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.102 0 0
1 35 ILE QG 14 no 100.0 63.0 0.004 0.006 0.002 4 0 no 0.144 0 0
1 36 VAL QG 13 no 100.0 99.9 6.060 6.065 0.006 4 0 no 0.132 0 0
1 37 ARG QB 20 no 100.0 99.9 0.738 0.739 0.001 3 0 no 0.047 0 0
1 39 ARG QB 31 no 100.0 98.0 0.415 0.424 0.009 2 0 no 0.110 0 0
1 43 ARG QB 45 no 100.0 100.0 0.183 0.183 0.000 1 0 no 0.000 0 0
1 44 LEU QB 44 no 100.0 100.0 0.372 0.372 0.000 1 0 no 0.000 0 0
1 44 LEU QD 30 no 100.0 100.0 5.939 5.939 0.000 2 0 no 0.013 0 0
1 45 LEU QB 19 no 100.0 100.0 0.575 0.575 0.000 3 0 no 0.000 0 0
1 45 LEU QD 43 no 100.0 100.0 2.899 2.899 0.000 1 0 no 0.000 0 0
1 46 GLN QE 42 no 40.0 100.0 0.440 0.440 0.000 1 0 no 0.000 0 0
1 46 GLN QG 29 no 20.0 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 47 GLU QB 12 no 100.0 69.8 0.058 0.083 0.025 4 0 no 0.161 0 0
1 48 ARG QB 18 no 100.0 100.0 0.039 0.039 0.000 3 0 no 0.000 0 0
1 49 GLU QB 11 no 80.0 64.2 0.008 0.013 0.005 4 0 no 0.208 0 0
1 50 LEU QB 8 no 100.0 100.0 0.874 0.874 0.000 5 1 no 0.000 0 0
1 51 VAL QG 26 no 100.0 100.0 4.235 4.235 0.000 3 1 no 0.000 0 0
stop_
save_
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