NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
481144 |
1azh   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1azh
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 35
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 31.4
_Stereo_assign_list.Deassign_count 22
_Stereo_assign_list.Deassign_percentage 62.9
_Stereo_assign_list.Model_count 14
_Stereo_assign_list.Total_e_low_states 40.556
_Stereo_assign_list.Total_e_high_states 80.713
_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 GLN QB 24 no 42.9 8.6 0.061 0.714 0.653 4 1 yes 1.094 3 10
1 2 GLN QE 34 no 100.0 57.8 1.246 2.157 0.911 2 1 yes 2.040 5 6
1 7 GLN QB 12 yes 100.0 82.4 2.296 2.787 0.492 6 2 yes 1.325 1 6
1 7 GLN QE 16 yes 78.6 26.1 1.046 4.007 2.960 6 6 yes 1.457 6 20
1 7 GLN QG 1 no 57.1 2.5 0.062 2.456 2.394 10 5 yes 2.422 11 20
1 8 CYS QB 33 no 14.3 100.0 0.002 0.002 0.000 2 0 no 0.000 0 0
1 9 GLY QA 22 yes 85.7 73.8 3.048 4.129 1.080 4 0 yes 1.712 6 12
1 10 GLY QA 26 yes 92.9 93.4 0.841 0.901 0.060 3 0 no 0.636 0 1
1 11 ILE QG 8 no 100.0 87.9 3.605 4.102 0.497 7 0 yes 1.003 1 8
1 12 GLY QA 32 no 100.0 100.0 0.017 0.017 0.000 2 0 no 0.000 0 0
1 13 TYR QB 6 yes 85.7 33.3 2.640 7.930 5.290 8 3 yes 2.013 23 46
1 14 SER QB 21 no 64.3 24.0 0.488 2.033 1.545 4 0 yes 1.629 9 14
1 15 GLY QA 35 no 57.1 91.0 0.048 0.053 0.005 1 1 no 0.000 0 0
1 16 PRO QB 28 no 100.0 72.0 1.018 1.413 0.395 3 2 yes 0.559 0 8
1 16 PRO QD 18 yes 100.0 92.2 0.335 0.363 0.028 5 5 yes 0.717 0 14
1 16 PRO QG 9 no 57.1 38.4 0.836 2.178 1.341 7 6 yes 1.239 6 20
1 19 CYS QB 23 no 64.3 54.8 0.188 0.344 0.155 4 1 yes 1.035 2 7
1 22 GLY QA 25 no 42.9 12.9 0.010 0.074 0.064 3 0 no 0.387 0 0
1 25 CYS QB 31 no 21.4 5.0 0.001 0.028 0.027 2 0 no 0.409 0 0
1 26 GLN QB 11 no 64.3 69.2 0.199 0.288 0.089 6 1 no 0.965 0 5
1 26 GLN QE 15 yes 92.9 33.9 4.656 13.744 9.087 6 4 yes 4.326 18 37
1 26 GLN QG 14 no 92.9 22.9 0.523 2.283 1.761 6 4 yes 1.467 22 31
1 27 VAL QG 2 yes 100.0 93.6 5.314 5.675 0.362 9 0 yes 1.224 2 2
1 28 LEU QB 5 yes 100.0 91.4 2.650 2.899 0.249 9 4 yes 1.101 1 2
1 28 LEU QD 4 no 71.4 9.6 0.271 2.827 2.556 9 4 yes 2.103 16 23
1 29 ASN QD 30 no 100.0 100.0 0.265 0.265 0.000 2 0 no 0.000 0 0
1 30 PRO QB 3 no 64.3 9.3 0.219 2.350 2.130 9 3 yes 2.475 10 16
1 30 PRO QD 13 no 92.9 98.8 0.638 0.646 0.008 6 4 no 0.238 0 0
1 30 PRO QG 7 no 100.0 100.0 0.003 0.003 0.000 8 7 no 0.101 0 0
1 31 TYR QB 10 yes 100.0 96.0 0.650 0.677 0.027 6 0 no 0.272 0 0
1 32 TYR QB 29 no 57.1 83.9 0.211 0.251 0.040 2 0 no 0.331 0 0
1 33 SER QB 20 yes 100.0 85.1 2.292 2.694 0.402 4 0 yes 1.067 1 10
1 34 GLN QE 19 no 85.7 27.2 1.145 4.215 3.071 4 0 yes 2.740 13 20
1 35 CYS QB 27 no 71.4 34.7 0.057 0.165 0.108 3 1 no 0.742 0 5
1 36 LEU QB 17 no 64.3 54.2 3.274 6.043 2.769 5 1 yes 3.724 9 12
stop_
save_
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