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 |
|
|
369604 |
1bd6   |
4268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bd6
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 70
_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 1
_Stereo_assign_list.Total_e_low_states 0.436
_Stereo_assign_list.Total_e_high_states 43.827
_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 6 GLU QB 9 no 100.0 91.0 0.226 0.249 0.022 15 4 no 0.150 0 0
1 6 GLU QG 17 no 100.0 99.9 3.982 3.985 0.003 11 2 no 0.055 0 0
1 7 PRO QD 12 no 100.0 100.0 0.750 0.750 0.000 13 6 no 0.000 0 0
1 9 ILE QG 44 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.040 0 0
1 10 GLY QA 57 no 100.0 99.5 0.182 0.183 0.001 4 0 no 0.030 0 0
1 16 CYS QB 34 no 100.0 100.0 2.309 2.309 0.000 8 2 no 0.000 0 0
1 18 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 VAL QG 23 no 100.0 100.0 0.996 0.996 0.000 10 4 no 0.000 0 0
1 20 CYS QB 39 no 100.0 100.0 0.842 0.842 0.000 7 0 no 0.000 0 0
1 21 PRO QB 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 23 ASP QB 62 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.009 0 0
1 24 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 26 HIS QB 20 no 100.0 0.0 0.000 0.033 0.033 10 0 no 0.177 0 0
1 27 GLU QB 21 no 100.0 99.7 1.013 1.016 0.003 10 1 no 0.055 0 0
1 27 GLU QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 28 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 29 GLU QB 32 no 100.0 95.9 0.142 0.148 0.006 8 0 no 0.063 0 0
1 29 GLU QG 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 30 ASP QB 42 no 100.0 95.4 0.048 0.050 0.002 6 0 no 0.048 0 0
1 31 GLN QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 GLN QG 16 no 100.0 99.1 2.325 2.348 0.022 11 0 no 0.138 0 0
1 32 TYR QB 45 no 100.0 99.8 1.225 1.228 0.003 6 1 no 0.055 0 0
1 33 TYR QB 15 no 100.0 91.4 0.086 0.094 0.008 11 0 no 0.089 0 0
1 35 ASP QB 6 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.000 0 0
1 36 PRO QB 47 no 100.0 100.0 0.004 0.004 0.000 5 0 no 0.000 0 0
1 36 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 PRO QG 46 no 100.0 0.0 0.000 0.003 0.003 6 2 no 0.052 0 0
1 37 ASP QB 27 no 100.0 6.8 0.008 0.120 0.111 9 2 no 0.243 0 0
1 38 VAL QG 4 no 100.0 100.0 1.222 1.222 0.000 17 7 no 0.000 0 0
1 39 CYS QB 40 no 100.0 96.8 0.183 0.189 0.006 7 1 no 0.077 0 0
1 41 ASP QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 42 CYS QB 61 no 100.0 99.7 2.449 2.456 0.007 3 0 no 0.083 0 0
1 43 GLY QA 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 45 CYS QB 49 no 100.0 100.0 0.347 0.347 0.000 5 2 no 0.000 0 0
1 48 VAL QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 49 CYS QB 5 no 100.0 99.8 1.400 1.402 0.002 16 0 no 0.039 0 0
1 50 PRO QB 70 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 51 VAL QG 58 no 100.0 100.0 2.763 2.763 0.000 4 1 no 0.000 0 0
1 52 SER QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 55 TYR QB 8 no 100.0 99.8 3.525 3.532 0.007 15 3 no 0.082 0 0
1 56 HIS QB 33 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 57 GLU QB 31 no 100.0 0.0 0.000 0.007 0.007 8 0 no 0.083 0 0
1 58 ASP QB 26 no 100.0 72.4 0.002 0.003 0.001 9 0 no 0.028 0 0
1 59 PHE QB 11 no 100.0 98.0 1.633 1.666 0.032 13 4 no 0.175 0 0
1 60 VAL QG 1 no 100.0 100.0 3.090 3.090 0.000 34 9 no 0.000 0 0
1 61 PRO QB 35 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 61 PRO QD 3 no 100.0 99.9 2.983 2.986 0.003 18 4 no 0.054 0 0
1 61 PRO QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 62 GLU QB 38 no 100.0 0.7 0.000 0.069 0.069 7 0 no 0.262 0 0
1 62 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 63 GLU QB 52 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 64 TRP QB 14 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 65 LYS QB 19 no 100.0 100.0 1.121 1.121 0.000 10 0 no 0.000 0 0
1 67 TYR QB 18 no 100.0 99.3 2.629 2.648 0.018 10 0 no 0.135 0 0
1 68 ILE QG 41 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 69 GLN QB 24 no 100.0 0.0 0.000 0.007 0.007 10 6 no 0.083 0 0
1 69 GLN QE 60 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 69 GLN QG 22 no 100.0 40.0 0.000 0.001 0.000 10 4 no 0.021 0 0
1 70 LYS QB 10 no 100.0 99.1 0.958 0.966 0.008 13 1 no 0.078 0 0
1 70 LYS QG 2 no 100.0 100.0 0.296 0.296 0.000 18 1 no 0.000 0 0
1 71 ASN QB 30 no 100.0 99.7 1.327 1.331 0.004 8 0 no 0.059 0 0
1 72 ARG QB 7 no 100.0 99.9 2.693 2.695 0.002 15 3 no 0.033 0 0
1 72 ARG QD 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 ARG QG 13 no 100.0 100.0 0.275 0.275 0.000 12 3 no 0.000 0 0
1 73 ASP QB 37 no 100.0 97.8 0.320 0.327 0.007 7 0 no 0.080 0 0
1 74 PHE QB 29 no 100.0 0.0 0.000 0.002 0.002 8 0 no 0.045 0 0
1 75 PHE QB 64 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.098 0 0
1 76 LYS QB 28 no 100.0 100.0 0.035 0.035 0.000 8 0 no 0.000 0 0
1 76 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 LYS QB 50 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.147 0 0
stop_
save_
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