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 |
|
|
655890 |
6xyh   |
34485 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6xyh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_Stereo_assign_list.Swap_count 0
_Stereo_assign_list.Swap_percentage 0.0
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 14.6
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 421.926
_Stereo_assign_list.Total_e_high_states 584.928
_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 CYS QB 22 no 100.0 100.0 1.888 1.888 0.000 4 0 no 0.000 0 0
1 3 LYS QB 9 no 100.0 99.9 3.634 3.637 0.003 9 4 no 0.107 0 0
1 3 LYS QE 41 no 20.0 84.3 0.080 0.095 0.015 1 1 no 0.249 0 0
1 3 LYS QG 21 no 100.0 94.6 0.267 0.282 0.015 5 1 no 0.249 0 0
1 5 LEU QB 14 no 100.0 94.3 0.022 0.024 0.001 7 2 no 0.051 0 0
1 5 LEU QD 2 no 100.0 100.0 8.454 8.455 0.001 15 7 no 0.031 0 0
1 6 ASN QB 16 no 100.0 25.2 24.946 99.106 74.160 7 4 yes 10.245 20 20
1 6 ASN QD 8 no 100.0 18.5 18.974 102.782 83.808 10 9 yes 9.246 30 30
1 7 SER QB 15 no 100.0 99.9 1.540 1.542 0.002 7 4 no 0.058 0 0
1 10 TYR QB 18 no 100.0 100.0 0.221 0.221 0.000 6 0 no 0.008 0 0
1 12 GLN QB 20 no 100.0 99.7 0.173 0.173 0.001 5 0 no 0.076 0 0
1 12 GLN QE 40 no 30.0 100.0 0.001 0.001 0.000 1 1 no 0.000 0 0
1 12 GLN QG 23 no 70.0 95.3 0.018 0.019 0.001 4 1 no 0.094 0 0
1 13 HIS QB 26 no 100.0 100.0 0.180 0.180 0.000 3 0 no 0.000 0 0
1 14 ARG QB 33 no 100.0 100.0 0.001 0.001 0.000 2 0 no 0.115 0 0
1 15 GLU QG 38 no 100.0 99.8 1.967 1.972 0.005 1 0 no 0.106 0 0
1 16 CYS QB 13 no 100.0 99.7 2.081 2.088 0.007 7 2 no 0.122 0 0
1 17 CYS QB 12 no 100.0 99.6 2.160 2.169 0.010 7 1 no 0.087 0 0
1 18 HIS QB 25 no 100.0 94.6 0.018 0.019 0.001 3 0 no 0.044 0 0
1 19 GLY QA 37 no 100.0 100.0 0.881 0.881 0.000 1 0 no 0.010 0 0
1 20 LEU QB 3 no 100.0 98.1 2.093 2.133 0.040 14 7 no 0.147 0 0
1 20 LEU QD 1 no 100.0 36.1 22.892 63.352 40.461 29 6 yes 5.151 30 30
1 21 VAL QG 5 no 100.0 33.0 52.560 159.289 106.729 12 0 yes 6.794 30 30
1 23 ARG QB 34 no 70.0 4.2 3.986 95.287 91.302 2 1 yes 8.025 20 20
1 24 ARG QB 17 no 100.0 99.6 0.918 0.922 0.004 7 5 no 0.073 0 0
1 24 ARG QD 19 no 90.0 59.3 0.001 0.001 0.000 6 2 no 0.063 0 0
1 24 ARG QG 10 no 100.0 99.5 2.941 2.956 0.015 8 2 no 0.105 0 0
1 25 PRO QB 36 no 100.0 100.0 0.002 0.002 0.000 1 0 no 0.090 0 0
1 25 PRO QD 7 no 100.0 99.5 2.937 2.950 0.013 12 3 no 0.130 0 0
1 26 ASN QB 28 no 100.0 100.0 0.005 0.005 0.000 3 1 no 0.154 0 0
1 26 ASN QD 39 no 30.0 100.0 0.005 0.005 0.000 1 1 no 0.000 0 0
1 28 GLY QA 32 no 40.0 3.3 0.000 0.005 0.005 2 0 no 0.112 0 0
1 29 ASN QD 31 no 30.0 100.0 0.273 0.273 0.000 2 0 no 0.000 0 0
1 30 GLY QA 35 no 40.0 84.9 0.009 0.010 0.002 1 0 no 0.125 0 0
1 31 ARG QB 30 no 10.0 42.5 0.017 0.040 0.023 2 0 no 0.410 0 0
1 32 GLY QA 29 no 100.0 81.3 0.144 0.177 0.033 2 0 no 0.207 0 0
1 33 ILE QG 24 no 50.0 68.2 0.033 0.048 0.015 3 0 no 0.334 0 0
1 34 LEU QB 27 no 100.0 93.7 1.414 1.510 0.095 3 1 no 0.377 0 0
1 34 LEU QD 11 no 100.0 99.6 1.490 1.496 0.006 7 1 no 0.107 0 0
1 37 CYS QB 6 no 100.0 99.5 3.070 3.087 0.017 12 3 no 0.147 0 0
1 38 VAL QG 4 no 100.0 2.7 0.706 25.844 25.138 13 0 yes 5.222 10 10
stop_
save_
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