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 |
|
|
444120 |
2kgg   |
16209 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kgg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 73
_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 0.089
_Stereo_assign_list.Total_e_high_states 43.861
_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 32 no 100.0 100.0 2.176 2.176 0.000 9 4 no 0.000 0 0
1 3 CYS QB 40 no 85.0 99.6 0.015 0.015 0.000 7 0 no 0.028 0 0
1 6 GLN QB 39 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 6 GLN QE 69 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 6 GLN QG 53 no 5.0 100.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 7 ASN QB 61 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 7 ASN QD 72 no 25.0 100.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 12 2 no 0.000 0 0
1 9 GLN QB 30 no 95.0 100.0 0.107 0.107 0.000 10 6 no 0.000 0 0
1 9 GLN QE 35 no 100.0 0.0 0.000 0.000 0.000 9 7 no 0.000 0 0
1 9 GLN QG 29 no 100.0 100.0 0.001 0.001 0.000 10 6 no 0.078 0 0
1 10 ARG QB 60 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.085 0 0
1 10 ARG QD 44 no 30.0 99.1 0.040 0.040 0.000 7 6 no 0.085 0 0
1 10 ARG QG 59 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 11 PRO QB 38 no 100.0 99.9 1.541 1.542 0.001 8 5 no 0.073 0 0
1 11 PRO QD 34 no 100.0 100.0 0.001 0.001 0.000 9 5 no 0.104 0 0
1 11 PRO QG 51 no 95.0 100.0 0.217 0.217 0.000 6 4 no 0.014 0 0
1 12 CYS QB 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 LYS QB 63 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 13 LYS QD 71 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 LYS QE 70 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 13 LYS QG 58 no 100.0 100.0 0.001 0.001 0.000 4 2 no 0.068 0 0
1 14 ASP QB 46 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 15 LYS QB 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 16 VAL QG 8 no 100.0 100.0 3.757 3.757 0.000 15 4 no 0.000 0 0
1 17 ASP QB 49 no 5.0 99.9 0.120 0.120 0.000 6 2 no 0.057 0 0
1 18 TRP QB 19 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 19 VAL QG 4 no 100.0 100.0 3.918 3.918 0.000 17 4 no 0.000 0 0
1 20 GLN QB 64 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 20 GLN QE 28 no 85.0 93.3 0.033 0.035 0.002 10 6 no 0.068 0 0
1 20 GLN QG 12 no 100.0 100.0 0.000 0.000 0.000 13 7 no 0.036 0 0
1 21 CYS QB 24 no 95.0 95.9 0.364 0.379 0.015 10 1 no 0.168 0 0
1 22 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 23 GLY QA 21 no 100.0 100.0 2.048 2.048 0.000 11 3 no 0.000 0 0
1 24 GLY QA 52 no 100.0 0.0 0.000 0.000 0.000 5 1 no 0.000 0 0
1 25 CYS QB 42 no 5.0 99.8 0.169 0.170 0.000 7 1 no 0.070 0 0
1 26 ASP QB 54 no 5.0 94.5 0.036 0.038 0.002 5 2 no 0.068 0 0
1 27 GLU QB 7 no 100.0 100.0 0.001 0.001 0.000 15 3 no 0.064 0 0
1 27 GLU QG 26 no 100.0 100.0 0.000 0.000 0.000 10 4 no 0.070 0 0
1 28 TRP QB 18 no 100.0 0.0 0.000 0.000 0.000 11 0 no 0.000 0 0
1 29 PHE QB 6 no 100.0 100.0 0.355 0.355 0.000 16 6 no 0.000 0 0
1 30 HIS QB 15 no 100.0 100.0 0.022 0.022 0.000 12 4 no 0.185 0 0
1 31 GLN QB 22 no 100.0 100.0 0.026 0.026 0.000 11 4 no 0.000 0 0
1 31 GLN QE 17 no 100.0 100.0 0.003 0.003 0.000 12 9 no 0.085 0 0
1 31 GLN QG 3 no 100.0 99.6 0.139 0.140 0.000 19 10 no 0.050 0 0
1 32 VAL QG 9 no 100.0 100.0 0.784 0.784 0.000 14 8 no 0.000 0 0
1 33 CYS QB 5 no 100.0 42.2 0.016 0.039 0.022 16 2 no 0.185 0 0
1 34 VAL QG 2 no 100.0 100.0 9.227 9.227 0.000 22 5 no 0.000 0 0
1 35 GLY QA 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 VAL QG 1 no 100.0 100.0 9.986 9.986 0.000 29 9 no 0.000 0 0
1 37 SER QB 14 no 100.0 100.0 1.385 1.385 0.000 12 4 no 0.044 0 0
1 38 PRO QB 27 no 100.0 100.0 1.455 1.455 0.000 10 6 no 0.036 0 0
1 38 PRO QD 16 no 95.0 99.8 0.134 0.135 0.000 12 8 no 0.044 0 0
1 38 PRO QG 43 no 100.0 96.2 0.063 0.065 0.002 7 4 no 0.093 0 0
1 39 GLU QB 41 no 50.0 49.5 0.010 0.020 0.010 7 1 no 0.154 0 0
1 39 GLU QG 48 no 85.0 99.9 0.213 0.213 0.000 6 2 no 0.031 0 0
1 40 MET QB 20 no 100.0 99.4 0.370 0.373 0.002 11 3 no 0.085 0 0
1 40 MET QG 45 no 100.0 99.3 1.505 1.516 0.011 6 0 no 0.130 0 0
1 42 GLU QB 50 no 100.0 100.0 1.333 1.333 0.000 6 3 no 0.036 0 0
1 42 GLU QG 68 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 43 ASN QB 25 no 100.0 90.5 0.092 0.102 0.010 10 2 no 0.151 0 0
1 43 ASN QD 37 no 30.0 93.6 0.049 0.053 0.003 8 5 no 0.153 0 0
1 44 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 44 GLU QG 73 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 ASP QB 65 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 46 TYR QB 47 no 80.0 100.0 0.066 0.066 0.000 6 2 no 0.000 0 0
1 47 ILE QG 31 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 48 CYS QB 10 no 100.0 100.0 0.003 0.003 0.000 13 0 no 0.098 0 0
1 49 ILE QG 23 no 100.0 99.8 1.965 1.969 0.004 10 1 no 0.085 0 0
1 50 ASN QB 36 no 60.0 42.1 0.000 0.000 0.000 8 4 no 0.016 0 0
1 50 ASN QD 33 no 100.0 100.0 0.000 0.000 0.000 9 5 no 0.015 0 0
1 51 CYS QB 11 no 100.0 100.0 0.024 0.024 0.000 13 3 no 0.000 0 0
stop_
save_
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