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 |
|
|
600429 |
2n9z   |
25922 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n9z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 50
_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 1.289
_Stereo_assign_list.Total_e_high_states 24.410
_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 CYS QB 17 no 85.0 93.8 0.456 0.486 0.030 8 0 no 0.376 0 0
1 4 LYS QB 27 no 100.0 100.0 0.001 0.001 0.000 6 0 no 0.084 0 0
1 4 LYS QD 48 no 80.0 96.4 0.047 0.049 0.002 1 0 no 0.098 0 0
1 4 LYS QG 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 GLU QB 16 no 100.0 99.9 1.927 1.929 0.002 8 0 no 0.092 0 0
1 5 GLU QG 21 no 90.0 99.2 0.403 0.406 0.003 7 0 no 0.203 0 0
1 6 GLY QA 10 no 100.0 100.0 0.045 0.045 0.000 9 4 no 0.363 0 0
1 7 GLU QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 GLU QG 46 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.042 0 0
1 8 VAL QG 15 no 100.0 100.0 1.953 1.953 0.000 8 0 no 0.000 0 0
1 9 CYS QB 3 no 60.0 94.5 0.091 0.097 0.005 11 0 no 0.304 0 0
1 10 SER QB 14 no 95.0 90.5 0.221 0.244 0.023 8 0 no 0.264 0 0
1 11 TRP QB 13 no 55.0 23.3 0.003 0.013 0.010 8 0 no 0.141 0 0
1 12 GLY QA 26 no 100.0 100.0 0.002 0.002 0.000 6 0 no 0.082 0 0
1 13 LYS QB 30 no 20.0 95.5 0.022 0.023 0.001 4 0 no 0.089 0 0
1 14 LYS QB 33 no 90.0 98.5 0.256 0.260 0.004 3 0 no 0.191 0 0
1 14 LYS QG 45 no 70.0 98.8 0.035 0.036 0.000 1 0 no 0.093 0 0
1 15 CYS QB 8 no 100.0 100.0 0.089 0.089 0.000 9 0 no 0.840 0 1
1 16 CYS QB 20 no 90.0 58.4 0.007 0.013 0.005 7 0 no 0.239 0 0
1 17 ASP QB 19 no 5.0 98.5 0.002 0.002 0.000 7 0 no 0.027 0 0
1 19 ASP QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 20 ASN QB 5 no 100.0 100.0 0.024 0.024 0.000 11 3 no 0.223 0 0
1 20 ASN QD 9 no 100.0 100.0 0.057 0.057 0.000 9 3 no 0.000 0 0
1 21 PHE QB 12 no 100.0 100.0 0.387 0.387 0.000 8 0 no 0.000 0 0
1 22 TYR QB 7 no 100.0 25.5 0.150 0.588 0.438 10 0 no 0.506 0 1
1 23 CYS QB 40 no 100.0 100.0 0.009 0.009 0.000 2 0 no 0.136 0 0
1 24 PRO QB 32 no 100.0 63.5 0.100 0.158 0.058 3 0 no 0.331 0 0
1 24 PRO QD 1 no 100.0 100.0 0.027 0.027 0.000 22 8 no 0.184 0 0
1 24 PRO QG 2 no 95.0 62.5 0.407 0.651 0.244 14 4 no 0.584 0 6
1 25 MET QB 39 no 5.0 98.4 0.001 0.001 0.000 2 0 no 0.013 0 0
1 25 MET QG 38 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 PHE QB 29 no 15.0 52.8 0.005 0.009 0.004 4 0 no 0.190 0 0
1 29 PRO QB 18 no 100.0 97.4 1.965 2.017 0.052 8 5 no 0.218 0 0
1 29 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 29 PRO QG 22 no 100.0 97.9 1.541 1.574 0.033 7 3 no 0.284 0 0
1 30 HIS QB 6 no 100.0 97.5 1.304 1.337 0.033 11 4 no 0.363 0 0
1 31 CYS QB 11 no 100.0 91.0 0.355 0.390 0.035 8 0 no 0.332 0 0
1 32 LYS QB 25 no 75.0 28.7 0.031 0.107 0.076 6 0 no 0.394 0 0
1 32 LYS QG 24 no 80.0 15.6 0.008 0.052 0.044 6 0 no 0.311 0 0
1 33 LYS QB 37 no 100.0 100.0 0.000 0.000 0.000 2 0 no 0.055 0 0
1 33 LYS QG 28 no 75.0 99.8 1.053 1.055 0.002 4 0 no 0.167 0 0
1 34 TYR QB 4 no 75.0 35.3 0.066 0.186 0.120 11 2 no 0.452 0 0
1 35 LYS QB 36 no 70.0 42.8 0.005 0.012 0.007 2 0 no 0.307 0 0
1 35 LYS QD 35 no 95.0 97.9 2.536 2.590 0.054 3 3 no 0.452 0 0
1 35 LYS QG 34 no 100.0 71.2 0.001 0.002 0.001 3 1 no 0.198 0 0
1 36 PRO QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 37 TYR QB 23 no 25.0 73.2 0.004 0.006 0.002 6 0 no 0.121 0 0
1 37 TYR QD 50 no 100.0 100.0 3.761 3.761 0.000 1 1 no 0.000 0 0
1 37 TYR QE 49 no 100.0 100.0 3.762 3.762 0.000 1 1 no 0.000 0 0
1 40 VAL QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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