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 |
|
|
579602 |
2mnz   |
19914 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mnz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 20
_Stereo_assign_list.Total_e_low_states 0.950
_Stereo_assign_list.Total_e_high_states 22.314
_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 VAL QG 55 no 100.0 100.0 0.006 0.006 0.000 2 0 no 0.237 0 0
1 3 ASP QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 LEU QB 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 TYR QB 52 no 65.0 80.1 0.028 0.036 0.007 2 0 no 0.197 0 0
1 6 VAL QG 32 no 100.0 100.0 0.001 0.001 0.000 6 2 no 0.084 0 0
1 7 CYS QB 9 no 100.0 99.2 3.199 3.223 0.025 16 2 no 0.224 0 0
1 9 LEU QB 27 no 100.0 0.0 0.000 0.087 0.087 8 2 no 0.279 0 0
1 9 LEU QD 23 no 100.0 98.5 5.893 5.982 0.089 11 2 no 0.279 0 0
1 10 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 GLY QA 26 no 100.0 0.0 0.000 0.008 0.008 8 2 no 0.085 0 0
1 12 SER QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASN QB 22 no 95.0 90.5 0.015 0.017 0.002 11 2 no 0.135 0 0
1 14 ASN QD 33 no 100.0 0.0 0.000 0.001 0.001 5 2 no 0.102 0 0
1 15 ASP QB 13 no 0.0 0.0 0.000 0.004 0.004 14 0 no 0.091 0 0
1 16 GLU QG 20 no 30.0 81.2 0.129 0.158 0.030 11 0 no 0.303 0 0
1 18 ARG QD 21 no 100.0 99.0 0.668 0.675 0.007 11 2 no 0.131 0 0
1 19 LEU QB 10 no 70.0 1.6 0.001 0.052 0.051 16 6 no 0.288 0 0
1 19 LEU QD 1 no 60.0 89.1 0.750 0.841 0.091 29 8 no 0.288 0 0
1 20 LEU QB 24 no 100.0 75.5 0.018 0.024 0.006 10 4 no 0.128 0 0
1 20 LEU QD 2 no 100.0 85.9 0.263 0.307 0.043 24 10 no 0.193 0 0
1 21 LEU QB 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.171 0 0
1 21 LEU QD 49 no 90.0 100.0 0.562 0.562 0.000 2 0 no 0.000 0 0
1 22 CYS QB 14 no 100.0 100.0 0.415 0.415 0.000 14 2 no 0.000 0 0
1 23 ASP QB 48 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.110 0 0
1 24 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 25 CYS QB 39 no 100.0 99.6 0.170 0.171 0.001 4 0 no 0.099 0 0
1 26 ASP QB 31 no 100.0 96.9 0.865 0.892 0.028 6 0 no 0.162 0 0
1 27 ASP QB 7 no 85.0 97.1 0.613 0.632 0.019 16 0 no 0.182 0 0
1 30 HIS QB 6 no 100.0 97.7 3.002 3.072 0.070 18 2 no 0.237 0 0
1 32 PHE QB 19 no 100.0 0.0 0.000 0.011 0.011 12 4 no 0.110 0 0
1 33 CYS QB 4 no 5.0 52.4 0.079 0.151 0.072 19 2 no 0.212 0 0
1 34 LEU QB 8 no 100.0 94.1 1.603 1.703 0.100 16 2 no 0.234 0 0
1 34 LEU QD 11 no 100.0 87.5 0.552 0.631 0.079 15 2 no 0.227 0 0
1 35 ILE QG 30 no 5.0 24.6 0.007 0.027 0.021 6 0 no 0.168 0 0
1 36 PRO QB 29 no 100.0 100.0 0.011 0.011 0.000 6 0 no 0.000 0 0
1 37 PRO QB 18 no 100.0 99.3 1.236 1.245 0.008 12 4 no 0.090 0 0
1 38 LEU QB 16 no 100.0 97.5 0.332 0.340 0.008 12 0 no 0.102 0 0
1 38 LEU QD 42 no 50.0 96.9 0.181 0.187 0.006 3 0 no 0.092 0 0
1 39 HIS QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ASP QB 37 no 85.0 95.2 0.082 0.086 0.004 4 0 no 0.170 0 0
1 41 VAL QG 15 no 100.0 0.0 0.000 0.001 0.001 13 4 no 0.061 0 0
1 42 PRO QD 3 no 100.0 99.5 0.140 0.140 0.001 21 8 no 0.032 0 0
1 43 LYS QB 46 no 100.0 0.0 0.000 0.011 0.011 2 0 no 0.110 0 0
1 44 GLY QA 25 no 100.0 100.0 0.006 0.006 0.000 9 0 no 0.081 0 0
1 46 TRP QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 47 ARG QD 41 no 5.0 100.0 0.001 0.001 0.000 3 0 no 0.000 0 0
1 47 ARG QG 12 no 100.0 0.0 0.000 0.000 0.000 14 0 no 0.000 0 0
1 48 CYS QB 17 no 100.0 92.4 0.218 0.236 0.018 12 2 no 0.164 0 0
1 49 PRO QD 5 no 100.0 97.2 0.317 0.326 0.009 18 0 no 0.111 0 0
1 50 LYS QB 36 no 100.0 0.0 0.000 0.016 0.016 4 0 no 0.122 0 0
1 50 LYS QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.031 0 0
1 54 GLN QB 34 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.094 0 0
1 55 GLU QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 ARG QG 43 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.029 0 0
stop_
save_
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