NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
413413 |
2cpb   |
4197 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2cpb
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 40
_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 25
_Stereo_assign_list.Total_e_low_states 0.910
_Stereo_assign_list.Total_e_high_states 21.489
_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 GLU QB 38 no 56.0 46.9 0.001 0.002 0.001 3 0 no 0.082 0 0
1 3 GLY QA 36 no 68.0 21.9 0.015 0.069 0.054 4 0 no 0.330 0 0
1 5 ASP QB 29 no 100.0 98.7 1.324 1.341 0.017 6 0 no 0.180 0 0
1 6 PRO QB 22 no 96.0 85.2 0.000 0.000 0.000 8 0 no 0.025 0 0
1 8 LYS QG 28 no 96.0 97.5 0.291 0.298 0.007 6 0 no 0.213 0 0
1 11 PHE QB 8 no 100.0 51.1 0.030 0.059 0.029 10 0 no 0.278 0 0
1 12 ASN QB 14 no 28.0 45.7 0.000 0.001 0.000 9 0 no 0.054 0 0
1 13 SER QB 13 no 100.0 96.5 0.219 0.227 0.008 9 0 no 0.105 0 0
1 14 LEU QB 4 no 88.0 24.9 0.017 0.067 0.050 11 0 no 0.196 0 0
1 14 LEU QD 35 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.120 0 0
1 15 GLN QB 16 no 96.0 99.3 0.321 0.324 0.002 9 2 no 0.079 0 0
1 15 GLN QE 39 no 100.0 99.8 1.165 1.167 0.002 3 3 no 0.104 0 0
1 15 GLN QG 17 no 80.0 96.9 0.122 0.126 0.004 9 5 no 0.104 0 0
1 20 GLU QB 1 no 88.0 38.2 0.028 0.074 0.046 13 3 no 0.229 0 0
1 20 GLU QG 23 no 88.0 87.4 0.210 0.240 0.030 8 3 no 0.294 0 0
1 21 TYR QB 21 no 100.0 95.5 0.061 0.064 0.003 8 0 no 0.183 0 0
1 22 ILE QG 7 no 100.0 90.3 0.679 0.752 0.073 10 0 no 0.367 0 0
1 23 GLY QA 34 no 52.0 77.6 0.003 0.004 0.001 4 0 no 0.121 0 0
1 24 TYR QB 3 no 56.0 97.0 0.266 0.274 0.008 11 0 no 0.194 0 0
1 26 TRP QB 25 no 40.0 60.1 0.058 0.097 0.039 7 0 no 0.269 0 0
1 28 MET QB 2 no 100.0 99.1 1.484 1.498 0.014 12 4 no 0.144 0 0
1 28 MET QG 10 no 100.0 78.4 0.222 0.283 0.061 10 4 no 0.206 0 0
1 29 VAL QG 12 no 100.0 99.5 0.235 0.237 0.001 9 0 no 0.053 0 0
1 30 VAL QG 27 no 100.0 88.8 0.024 0.027 0.003 6 0 no 0.083 0 0
1 31 VAL QG 15 no 100.0 99.4 7.581 7.625 0.044 9 1 no 0.213 0 0
1 32 ILE QG 9 no 100.0 98.6 0.315 0.320 0.004 10 1 no 0.089 0 0
1 33 VAL QG 20 no 100.0 93.9 0.288 0.307 0.019 8 0 no 0.145 0 0
1 37 ILE QG 19 no 100.0 63.7 0.092 0.145 0.052 8 0 no 0.259 0 0
1 39 ILE QG 11 no 100.0 100.0 0.509 0.509 0.000 9 0 no 0.020 0 0
1 40 LYS QB 37 no 88.0 91.6 0.046 0.050 0.004 3 0 no 0.243 0 0
1 40 LYS QE 40 no 12.0 100.0 0.023 0.023 0.000 1 0 no 0.007 0 0
1 41 LEU QB 18 no 100.0 91.8 0.525 0.572 0.047 8 0 no 0.230 0 0
1 42 PHE QB 6 no 48.0 43.0 0.004 0.009 0.005 10 0 no 0.104 0 0
1 43 LYS QB 31 no 80.0 94.8 0.388 0.409 0.021 5 0 no 0.176 0 0
1 43 LYS QG 32 no 100.0 94.5 1.263 1.336 0.073 5 1 no 0.498 0 0
1 44 LYS QB 26 no 100.0 94.6 0.399 0.422 0.023 7 4 no 0.308 0 0
1 44 LYS QD 33 no 100.0 83.1 0.349 0.419 0.071 5 4 no 0.274 0 0
1 44 LYS QG 5 no 100.0 93.8 1.065 1.136 0.071 11 9 no 0.308 0 0
1 45 PHE QB 24 no 100.0 99.6 0.475 0.476 0.002 7 0 no 0.081 0 0
1 48 LYS QB 30 no 100.0 96.3 0.480 0.499 0.019 5 0 no 0.237 0 0
stop_
save_
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