NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | in_dress | stage | program | type | subtype | subsubtype |
|
|
371245 |
1chl   |
cing | recoord | dress | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1chl
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_Stereo_assign_list.Swap_count 19
_Stereo_assign_list.Swap_percentage 39.6
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 7
_Stereo_assign_list.Total_e_low_states 0.336
_Stereo_assign_list.Total_e_high_states 17.037
_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 1 MET QB 36 yes 100.0 100.0 1.229 1.229 0.000 2 0 no 0.023 0 0
1 1 MET QG 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 CYS QB 26 no 85.7 97.5 0.018 0.018 0.000 4 0 no 0.213 0 0
1 3 MET QB 27 no 71.4 95.5 0.128 0.134 0.006 4 4 no 0.696 0 2
1 3 MET QG 20 yes 100.0 96.0 1.734 1.807 0.073 5 4 no 0.411 0 0
1 4 PRO QB 37 no 100.0 97.6 0.071 0.073 0.002 2 1 no 0.411 0 0
1 4 PRO QD 3 yes 85.7 59.2 0.194 0.328 0.134 9 7 no 0.696 0 2
1 4 PRO QG 35 yes 100.0 99.7 0.165 0.165 0.001 2 0 no 0.062 0 0
1 5 CYS QB 19 yes 100.0 100.0 0.125 0.125 0.000 5 0 no 0.006 0 0
1 6 PHE QB 18 yes 100.0 100.0 0.724 0.724 0.000 5 0 no 0.017 0 0
1 9 ASP QB 13 yes 100.0 99.8 0.386 0.387 0.001 6 0 no 0.056 0 0
1 10 HIS QB 12 yes 100.0 100.0 0.165 0.165 0.000 6 0 no 0.001 0 0
1 11 GLN QB 47 yes 100.0 100.0 0.193 0.193 0.000 1 0 no 0.000 0 0
1 11 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 MET QB 11 no 85.7 91.5 0.034 0.038 0.003 6 0 no 0.206 0 0
1 12 MET QG 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 ARG QB 45 no 100.0 100.0 0.004 0.004 0.000 1 0 no 0.146 0 0
1 14 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 ARG QG 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LYS QB 30 no 42.9 74.1 0.018 0.024 0.006 3 0 no 0.212 0 0
1 15 LYS QD 42 no 100.0 100.0 0.001 0.001 0.000 1 0 no 0.102 0 0
1 15 LYS QG 41 no 100.0 100.0 0.072 0.072 0.000 1 0 no 0.712 0 1
1 16 CYS QB 10 no 85.7 100.0 0.077 0.077 0.000 6 0 no 0.735 0 1
1 17 ASP QB 17 no 100.0 93.0 0.049 0.052 0.004 5 0 no 0.237 0 0
1 18 ASP QB 25 no 100.0 100.0 0.087 0.087 0.000 4 0 no 0.295 0 0
1 19 CYS QB 5 no 100.0 91.7 0.035 0.039 0.003 8 0 no 0.307 0 0
1 20 CYS QB 1 yes 100.0 99.2 0.799 0.806 0.007 14 6 no 0.145 0 0
1 21 GLY QA 29 no 100.0 97.6 0.013 0.013 0.000 3 0 no 0.193 0 0
1 22 GLY QA 16 yes 85.7 88.8 0.100 0.113 0.013 5 0 no 0.168 0 0
1 24 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 25 ARG QB 15 yes 100.0 99.7 0.392 0.393 0.001 6 4 no 0.076 0 0
1 25 ARG QG 40 no 100.0 100.0 0.046 0.046 0.000 1 0 no 0.438 0 0
1 26 GLY QA 2 no 57.1 7.2 0.006 0.085 0.079 9 2 no 0.322 0 0
1 27 LYS QB 28 no 100.0 99.8 0.074 0.075 0.000 3 0 no 0.551 0 1
1 27 LYS QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 28 CYS QB 23 yes 100.0 100.0 0.818 0.818 0.000 4 0 no 0.000 0 0
1 29 TYR QB 9 yes 100.0 100.0 0.738 0.738 0.000 6 0 no 0.000 0 0
1 29 TYR QD 32 yes 100.0 100.0 5.404 5.404 0.000 2 0 no 0.000 0 0
1 30 GLY QA 14 no 100.0 55.6 0.003 0.005 0.002 6 4 no 0.095 0 0
1 31 PRO QD 6 no 14.3 100.0 0.000 0.000 0.000 7 4 no 0.000 0 0
1 31 PRO QG 38 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 GLN QB 22 yes 100.0 100.0 0.153 0.153 0.000 4 0 no 0.000 0 0
1 32 GLN QG 31 no 100.0 100.0 0.010 0.010 0.000 2 0 no 0.265 0 0
1 33 CYS QB 4 no 100.0 98.4 0.049 0.050 0.001 8 0 no 0.236 0 0
1 34 LEU QB 8 yes 100.0 100.0 1.292 1.292 0.000 6 0 no 0.013 0 0
1 35 CYS QB 7 yes 100.0 100.0 1.008 1.008 0.000 6 0 no 0.000 0 0
1 36 ARG QB 21 yes 85.7 100.0 0.283 0.284 0.000 4 0 no 0.022 0 0
stop_
save_
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