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 |
|
|
635166 |
6ggz   |
34268 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6ggz
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 43
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 14.0
_Stereo_assign_list.Deassign_count 3
_Stereo_assign_list.Deassign_percentage 7.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 4.933
_Stereo_assign_list.Total_e_high_states 50.553
_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 ILE QG 16 no 100.0 99.6 0.032 0.033 0.000 22 11 no 0.274 0 0
1 3 GLU QB 29 no 100.0 100.0 0.415 0.415 0.000 12 5 no 0.000 0 0
1 3 GLU QG 22 no 90.0 94.4 0.026 0.028 0.002 16 8 no 0.004 0 0
1 5 ASN QD 37 no 90.0 50.1 0.147 0.292 0.146 4 0 yes 1.206 1 1
1 6 LYS QB 43 no 50.0 70.9 0.006 0.009 0.003 1 1 no 0.156 0 0
1 6 LYS QD 42 no 30.0 45.4 0.002 0.005 0.003 1 1 no 0.156 0 0
1 6 LYS QE 35 no 70.0 61.1 0.014 0.023 0.009 9 7 no 0.323 0 0
1 7 LYS QB 26 no 70.0 69.6 0.055 0.079 0.024 13 4 no 0.392 0 0
1 8 CYS QB 10 yes 90.0 98.8 2.392 2.420 0.028 26 14 no 0.383 0 0
1 9 GLN QB 27 yes 90.0 97.5 0.782 0.802 0.020 13 6 no 0.311 0 0
1 9 GLN QE 36 no 70.0 90.5 0.334 0.369 0.035 6 3 no 0.392 0 0
1 10 GLY QA 31 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 11 GLY QA 34 no 100.0 0.0 0.000 0.000 0.000 10 7 no 0.000 0 0
1 12 SER QB 24 no 70.0 38.7 0.737 1.903 1.166 15 6 no 0.852 0 9
1 13 CYS QB 15 no 80.0 58.6 0.107 0.183 0.076 22 6 no 0.579 0 2
1 15 SER QB 41 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 16 VAL QG 1 yes 100.0 99.0 11.655 11.771 0.116 47 21 no 0.134 0 0
1 17 CYS QB 2 no 30.0 0.6 0.007 1.221 1.214 46 21 no 0.039 0 0
1 18 ARG QB 14 no 100.0 100.0 0.130 0.130 0.000 22 1 no 0.000 0 0
1 18 ARG QD 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LYS QB 30 no 100.0 99.7 0.052 0.053 0.000 12 6 no 0.034 0 0
1 19 LYS QG 25 no 60.0 67.9 0.005 0.007 0.002 14 3 no 0.165 0 0
1 20 VAL QG 9 yes 100.0 99.9 2.540 2.542 0.002 26 14 no 0.143 0 0
1 21 ILE QG 8 no 100.0 100.0 0.169 0.170 0.000 29 11 no 0.027 0 0
1 22 GLY QA 18 no 100.0 96.7 0.276 0.285 0.010 19 9 no 0.015 0 0
1 23 VAL QG 5 no 60.0 57.4 1.495 2.602 1.107 33 11 yes 1.341 4 11
1 26 GLY QA 11 no 100.0 100.0 1.802 1.803 0.001 25 9 no 0.072 0 0
1 27 LYS QB 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 LYS QG 40 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 28 CYS QB 13 no 100.0 0.0 0.000 0.000 0.000 23 16 no 0.000 0 0
1 29 ILE QG 17 no 90.0 21.6 0.011 0.052 0.041 19 5 no 0.487 0 0
1 30 ASN QB 20 no 100.0 59.7 0.212 0.355 0.143 18 12 no 0.527 0 1
1 30 ASN QD 32 no 100.0 100.0 0.091 0.091 0.000 11 4 no 0.527 0 1
1 31 GLY QA 21 no 100.0 100.0 0.022 0.022 0.000 16 5 no 0.178 0 0
1 32 ARG QD 23 no 40.0 73.7 0.517 0.701 0.185 15 6 no 0.968 0 3
1 32 ARG QG 28 no 50.0 69.6 0.007 0.011 0.003 13 7 no 0.156 0 0
1 33 CYS QB 7 no 30.0 29.0 0.094 0.322 0.229 29 8 no 0.676 0 8
1 34 VAL QG 3 no 100.0 97.9 16.370 16.716 0.346 40 9 yes 1.039 1 4
1 35 CYS QB 4 yes 100.0 100.0 2.962 2.963 0.001 34 17 no 0.058 0 0
1 36 TYR QB 12 no 100.0 97.4 0.161 0.165 0.004 25 12 no 0.000 0 0
1 37 PRO QB 33 no 100.0 0.0 0.000 0.000 0.000 10 5 no 0.000 0 0
1 37 PRO QD 6 no 100.0 99.4 1.227 1.234 0.008 30 16 no 0.274 0 0
1 37 PRO QG 19 yes 100.0 98.6 0.766 0.776 0.011 19 11 no 0.124 0 0
stop_
save_
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