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 |
|
|
587117 |
2mvm   |
25275 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 59
_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 0.042
_Stereo_assign_list.Total_e_high_states 8.374
_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 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 5 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 5 GLU QG 47 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 6 ASP QB 38 no 30.0 100.0 0.092 0.092 0.000 2 0 no 0.030 0 0
1 8 ASP QB 21 no 20.0 99.1 0.071 0.072 0.001 4 0 no 0.072 0 0
1 9 ILE QG 29 no 15.0 96.7 0.017 0.018 0.001 3 0 no 0.072 0 0
1 10 ASP QB 20 no 15.0 70.4 0.001 0.002 0.000 4 0 no 0.063 0 0
1 11 LEU QB 14 no 70.0 99.8 0.843 0.845 0.001 5 0 no 0.131 0 0
1 12 PHE QB 19 no 5.0 100.0 0.001 0.001 0.000 4 0 no 0.000 0 0
1 13 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 15 ASP QB 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 ASN QB 2 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 16 ASN QD 18 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 17 GLU QB 13 no 5.0 100.0 0.000 0.000 0.000 6 6 no 0.000 0 0
1 17 GLU QG 37 no 5.0 36.5 0.000 0.000 0.000 3 3 no 0.028 0 0
1 18 GLU QB 28 no 70.0 100.0 0.056 0.056 0.000 4 4 no 0.000 0 0
1 18 GLU QG 24 no 45.0 99.9 0.385 0.385 0.000 4 2 no 0.068 0 0
1 19 GLU QB 31 no 50.0 99.4 0.005 0.005 0.000 3 1 no 0.016 0 0
1 19 GLU QG 52 no 15.0 95.4 0.021 0.022 0.001 1 0 no 0.143 0 0
1 20 ASP QB 51 no 55.0 99.3 0.116 0.117 0.001 1 0 no 0.118 0 0
1 21 LYS QB 16 no 95.0 99.9 0.231 0.231 0.000 5 3 no 0.041 0 0
1 21 LYS QD 58 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 21 LYS QG 26 no 30.0 100.0 0.055 0.055 0.000 4 3 no 0.001 0 0
1 22 GLU QB 42 no 50.0 99.7 0.374 0.376 0.001 2 1 no 0.103 0 0
1 22 GLU QG 50 no 55.0 99.7 0.154 0.155 0.000 1 0 no 0.087 0 0
1 25 GLN QB 11 no 70.0 99.5 0.436 0.439 0.002 6 4 no 0.131 0 0
1 25 GLN QE 8 no 5.0 89.2 0.000 0.000 0.000 7 6 no 0.007 0 0
1 25 GLN QG 17 no 100.0 0.0 0.000 0.000 0.000 5 5 no 0.000 0 0
1 26 LEU QB 1 no 100.0 99.8 0.607 0.608 0.001 10 3 no 0.030 0 0
1 26 LEU QD 3 no 100.0 98.7 0.341 0.345 0.005 9 3 no 0.085 0 0
1 27 ARG QB 27 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 27 ARG QD 41 no 30.0 99.7 0.160 0.160 0.000 2 1 no 0.072 0 0
1 27 ARG QG 23 no 85.0 99.2 0.230 0.232 0.002 4 2 no 0.127 0 0
1 28 GLU QB 25 no 55.0 100.0 0.192 0.192 0.000 4 3 no 0.000 0 0
1 28 GLU QG 57 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 29 GLU QB 40 no 70.0 84.8 0.021 0.025 0.004 2 1 no 0.172 0 0
1 30 ARG QB 4 no 100.0 100.0 1.171 1.171 0.000 9 6 no 0.039 0 0
1 30 ARG QD 32 no 50.0 96.8 0.098 0.101 0.003 3 2 no 0.141 0 0
1 30 ARG QG 6 no 90.0 100.0 0.091 0.091 0.000 8 4 no 0.000 0 0
1 31 LEU QB 7 no 50.0 100.0 0.095 0.095 0.000 7 4 no 0.000 0 0
1 31 LEU QD 46 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 ARG QB 36 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 32 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 33 GLN QB 10 no 100.0 99.4 1.258 1.266 0.008 6 3 no 0.172 0 0
1 33 GLN QE 12 no 100.0 100.0 0.000 0.000 0.000 6 6 no 0.007 0 0
1 33 GLN QG 5 no 55.0 99.6 0.076 0.076 0.000 9 7 no 0.049 0 0
1 34 TYR QB 9 no 70.0 64.2 0.003 0.004 0.002 6 0 no 0.174 0 0
1 36 GLU QB 39 no 75.0 99.9 0.322 0.322 0.000 2 1 no 0.058 0 0
1 37 LYS QB 34 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 37 LYS QG 22 no 40.0 95.9 0.034 0.035 0.001 4 2 no 0.142 0 0
1 38 LYS QB 15 no 85.0 99.4 0.776 0.781 0.005 5 3 no 0.148 0 0
1 38 LYS QG 33 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 40 LYS QB 56 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QD 55 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LYS QB 30 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 41 LYS QD 54 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 41 LYS QG 44 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 44 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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