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 |
|
|
584955 |
2mhv   |
19657 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhv
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 51
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 21.6
_Stereo_assign_list.Deassign_count 12
_Stereo_assign_list.Deassign_percentage 23.5
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 9.967
_Stereo_assign_list.Total_e_high_states 77.320
_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 LYS QB 50 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 2 LYS QE 51 no 55.0 37.8 0.127 0.336 0.209 2 1 yes 1.466 3 7
1 2 LYS QG 41 no 45.0 23.1 0.013 0.055 0.042 5 1 no 0.489 0 0
1 3 TYR QB 5 yes 100.0 100.0 1.245 1.245 0.000 13 2 no 0.018 0 0
1 5 GLY QA 14 no 50.0 99.5 0.025 0.025 0.000 10 3 no 0.052 0 0
1 6 LYS QG 49 no 100.0 99.2 0.004 0.004 0.000 2 0 no 0.199 0 0
1 7 CYS QB 16 no 100.0 99.5 0.333 0.334 0.002 9 0 no 0.091 0 0
1 9 LYS QB 33 no 40.0 1.1 0.012 1.080 1.068 6 0 yes 1.550 10 12
1 11 LYS QB 45 no 60.0 40.9 0.008 0.019 0.011 4 0 no 0.225 0 0
1 12 ASN QB 27 no 100.0 99.7 0.037 0.037 0.000 7 2 no 0.291 0 0
1 12 ASN QD 2 no 100.0 99.3 3.021 3.043 0.022 21 5 no 0.358 0 0
1 13 GLU QG 32 no 60.0 44.9 0.025 0.056 0.031 6 0 no 0.428 0 0
1 14 CYS QB 15 yes 100.0 97.4 0.339 0.348 0.009 9 0 no 0.129 0 0
1 15 LYS QB 13 yes 95.0 87.8 0.845 0.962 0.117 10 1 yes 1.249 1 3
1 15 LYS QD 34 no 45.0 45.8 0.864 1.886 1.022 6 2 yes 1.262 18 27
1 16 TYR QB 8 no 100.0 100.0 0.200 0.200 0.000 12 4 no 0.023 0 0
1 17 LYS QB 21 no 100.0 83.7 7.819 9.343 1.524 8 1 no 0.006 0 0
1 18 ASN QB 12 no 30.0 60.8 0.042 0.070 0.027 10 1 no 0.797 0 2
1 18 ASN QD 7 no 85.0 54.5 0.269 0.493 0.224 13 5 no 0.420 0 0
1 19 ASP QB 39 no 60.0 100.0 0.011 0.011 0.000 5 0 no 0.000 0 0
1 21 GLY QA 46 yes 100.0 99.9 1.749 1.751 0.002 4 1 no 0.100 0 0
1 22 LYS QB 9 yes 100.0 100.0 2.866 2.866 0.000 11 4 no 0.017 0 0
1 22 LYS QG 44 no 25.0 99.7 0.000 0.000 0.000 4 0 no 0.002 0 0
1 23 ASP QB 26 no 50.0 49.7 1.439 2.893 1.454 7 1 yes 1.630 9 29
1 27 LYS QB 38 no 75.0 98.8 0.373 0.378 0.005 5 0 no 0.113 0 0
1 27 LYS QG 31 no 55.0 26.4 0.013 0.049 0.036 6 0 no 0.474 0 0
1 28 CYS QB 23 yes 100.0 99.7 2.142 2.147 0.005 8 2 no 0.246 0 0
1 30 LYS QB 43 no 60.0 75.1 0.011 0.015 0.004 4 0 no 0.197 0 0
1 31 PHE QB 20 yes 100.0 87.7 0.704 0.803 0.099 8 1 yes 1.001 1 2
1 32 ASP QB 37 no 15.0 28.5 0.078 0.272 0.195 5 0 yes 1.269 3 3
1 33 ASN QB 22 no 40.0 30.8 0.096 0.313 0.216 8 2 no 0.971 0 5
1 33 ASN QD 40 no 90.0 100.0 0.803 0.803 0.000 5 1 no 0.008 0 0
1 34 LYS QB 30 no 75.0 54.3 0.037 0.069 0.031 6 0 no 0.391 0 0
1 36 CYS QB 17 no 100.0 98.8 0.976 0.988 0.012 9 1 no 0.159 0 0
1 38 LYS QB 10 yes 100.0 94.5 0.936 0.990 0.055 11 5 no 0.791 0 2
1 40 ASN QB 42 no 5.0 100.0 0.000 0.000 0.000 5 2 no 0.000 0 0
1 40 ASN QD 47 no 100.0 100.0 2.657 2.658 0.001 4 2 no 0.045 0 0
1 41 ASN QB 6 no 95.0 93.2 2.438 2.615 0.177 13 3 yes 1.274 2 4
1 41 ASN QD 3 no 95.0 88.5 0.919 1.039 0.120 21 9 no 0.791 0 4
1 42 LYS QG 36 no 95.0 94.0 2.851 3.033 0.182 5 0 yes 1.633 1 2
1 43 CYS QB 19 no 45.0 61.1 0.817 1.338 0.521 8 0 yes 1.908 8 9
1 45 VAL QG 1 yes 100.0 98.9 27.208 27.514 0.306 23 3 no 0.069 0 0
1 46 ASP QB 4 no 65.0 43.7 0.109 0.249 0.140 13 0 no 0.637 0 4
1 48 TYR QB 35 no 25.0 100.0 0.007 0.007 0.000 5 0 no 0.000 0 0
1 49 ASN QB 25 no 90.0 90.7 0.002 0.002 0.000 7 0 no 0.056 0 0
1 49 ASN QD 29 yes 90.0 98.9 1.503 1.521 0.017 6 0 no 0.479 0 0
1 50 ASN QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 52 VAL QG 11 no 50.0 24.9 0.616 2.476 1.860 10 0 yes 1.738 12 24
1 53 ASP QB 18 yes 100.0 99.6 0.448 0.450 0.002 8 0 no 0.081 0 0
1 54 CYS QB 28 no 50.0 51.7 0.215 0.416 0.201 6 0 yes 0.899 0 10
1 55 ASP QB 24 no 60.0 86.3 0.102 0.118 0.016 8 3 no 0.841 0 4
stop_
save_
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