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 |
|
|
546280 |
2rsg   |
11473 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rsg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 72
_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 0.377
_Stereo_assign_list.Total_e_high_states 42.236
_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 GLU QB 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QB 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 3 ARG QD 70 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.115 0 0
1 3 ARG QG 7 no 100.0 99.9 4.917 4.924 0.006 10 0 no 0.149 0 0
1 4 CYS QB 16 no 100.0 100.0 1.310 1.310 0.000 9 0 no 0.033 0 0
1 9 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LYS QD 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 12 ASN QD 69 no 100.0 0.0 0.000 0.004 0.004 2 0 no 0.199 0 0
1 17 TRP QB 48 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.079 0 0
1 18 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 18 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 ASP QB 32 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.058 0 0
1 20 ARG QB 24 no 100.0 99.7 1.640 1.645 0.006 7 0 no 0.115 0 0
1 20 ARG QD 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ARG QG 15 no 100.0 99.9 2.157 2.158 0.001 9 0 no 0.065 0 0
1 21 TRP QB 23 no 100.0 100.0 1.791 1.792 0.001 7 0 no 0.095 0 0
1 22 VAL QG 65 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.073 0 0
1 23 VAL QG 47 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.060 0 0
1 24 LEU QB 2 no 100.0 100.0 2.512 2.512 0.001 16 2 no 0.065 0 0
1 26 ASN QB 46 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.005 0 0
1 26 ASN QD 64 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.137 0 0
1 27 ASN QD 1 no 100.0 98.8 2.824 2.859 0.035 19 7 no 0.284 0 0
1 29 LEU QB 45 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 LEU QD 8 no 100.0 0.0 0.000 0.060 0.060 10 2 no 0.326 0 0
1 30 SER QB 31 no 0.0 0.0 0.000 0.002 0.002 6 0 no 0.144 0 0
1 31 TYR QB 14 no 100.0 99.9 1.285 1.286 0.001 9 0 no 0.066 0 0
1 32 TYR QB 13 no 100.0 98.7 0.323 0.327 0.004 9 0 no 0.104 0 0
1 33 LYS QG 30 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.214 0 0
1 35 GLU QB 44 no 100.0 100.0 0.442 0.442 0.000 4 0 no 0.000 0 0
1 35 GLU QG 29 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.082 0 0
1 36 ASP QB 63 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.175 0 0
1 37 GLU QB 62 no 0.0 0.0 0.000 0.030 0.030 2 0 no 0.301 0 0
1 39 GLU QG 61 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.086 0 0
1 40 TYR QB 3 no 100.0 99.9 4.276 4.279 0.003 12 0 no 0.116 0 0
1 42 CYS QB 28 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.084 0 0
1 43 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 43 ARG QD 59 no 100.0 0.0 0.000 0.032 0.032 2 0 no 0.320 0 0
1 43 ARG QG 6 no 100.0 99.5 1.638 1.646 0.009 10 0 no 0.185 0 0
1 46 ILE QG 20 no 100.0 100.0 0.676 0.676 0.000 8 0 no 0.000 0 0
1 47 CYS QB 43 no 0.0 0.0 0.000 0.001 0.001 4 0 no 0.097 0 0
1 48 LEU QB 21 no 100.0 99.8 3.459 3.465 0.005 8 3 no 0.131 0 0
1 50 LYS QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 LYS QG 42 no 100.0 99.8 2.065 2.068 0.003 4 0 no 0.113 0 0
1 52 VAL QG 57 no 100.0 100.0 0.747 0.747 0.000 2 0 no 0.000 0 0
1 53 ILE QG 27 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 56 HIS QB 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.048 0 0
1 57 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 PHE QB 40 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.105 0 0
1 59 ASP QB 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.222 0 0
1 60 GLU QB 55 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.206 0 0
1 61 CYS QB 17 no 100.0 100.0 1.620 1.621 0.000 9 2 no 0.037 0 0
1 62 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 ARG QD 53 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.135 0 0
1 62 ARG QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.092 0 0
1 63 PHE QB 19 no 0.0 0.0 0.000 0.004 0.004 8 0 no 0.161 0 0
1 65 ILE QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 66 SER QB 22 no 100.0 0.0 0.000 0.026 0.026 8 4 no 0.242 0 0
1 68 ASN QB 26 no 0.0 0.0 0.000 0.067 0.067 6 0 no 0.367 0 0
1 71 VAL QG 9 no 100.0 0.0 0.000 0.003 0.003 10 4 no 0.263 0 0
1 72 TRP QB 12 no 100.0 100.0 0.325 0.325 0.000 9 0 no 0.015 0 0
1 75 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 75 ARG QG 4 no 100.0 99.0 1.467 1.482 0.015 11 2 no 0.252 0 0
1 84 GLN QB 5 no 100.0 99.7 1.650 1.655 0.004 10 0 no 0.110 0 0
1 85 TRP QB 11 no 100.0 99.9 0.992 0.994 0.001 9 0 no 0.114 0 0
1 86 ILE QG 10 no 100.0 100.0 0.798 0.798 0.000 9 0 no 0.000 0 0
1 87 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 89 ILE QG 34 no 100.0 100.0 0.213 0.213 0.000 5 0 no 0.000 0 0
1 90 GLU QB 36 no 100.0 100.0 1.066 1.066 0.000 4 0 no 0.016 0 0
1 90 GLU QG 25 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.098 0 0
1 91 GLN QE 33 no 100.0 99.8 0.798 0.799 0.002 5 0 no 0.069 0 0
1 91 GLN QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 92 HIS QB 18 no 100.0 98.3 0.867 0.882 0.015 9 4 no 0.171 0 0
stop_
save_
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