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 |
|
|
451865 |
2rpw   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rpw
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_Stereo_assign_list.Swap_count 11
_Stereo_assign_list.Swap_percentage 37.9
_Stereo_assign_list.Deassign_count 8
_Stereo_assign_list.Deassign_percentage 27.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 4.187
_Stereo_assign_list.Total_e_high_states 59.860
_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 LYS QB 29 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 2 LYS QG 28 no 25.0 20.3 0.015 0.071 0.057 1 0 no 0.699 0 2
1 3 SER QB 14 no 90.0 87.1 0.034 0.039 0.005 4 0 no 0.580 0 1
1 4 HIS QB 13 no 50.0 32.7 0.057 0.173 0.116 4 0 no 0.469 0 0
1 7 SER QB 26 yes 90.0 89.7 0.191 0.213 0.022 2 0 no 0.440 0 0
1 8 TYR QB 9 no 90.0 84.3 0.214 0.254 0.040 5 2 no 0.228 0 0
1 8 TYR QD 1 no 100.0 99.2 33.484 33.738 0.253 8 2 yes 1.644 1 1
1 8 TYR QE 16 no 100.0 99.6 10.130 10.169 0.039 4 2 no 0.313 0 0
1 9 LEU QB 12 yes 90.0 44.1 0.815 1.850 1.035 4 0 yes 1.295 5 24
1 10 ARG QB 4 yes 95.0 92.2 3.862 4.188 0.325 6 1 yes 1.931 1 3
1 10 ARG QD 5 no 55.0 59.7 0.263 0.440 0.177 6 2 no 0.760 0 8
1 10 ARG QG 15 no 95.0 86.7 0.676 0.779 0.103 4 1 yes 1.176 1 2
1 11 LEU QB 18 yes 95.0 88.0 0.247 0.281 0.034 3 0 no 0.823 0 1
1 12 TRP QB 2 no 100.0 85.5 0.273 0.319 0.046 7 0 no 0.358 0 0
1 14 LEU QB 25 no 40.0 25.9 0.004 0.016 0.012 2 0 no 0.235 0 0
1 15 SER QB 7 yes 80.0 87.4 1.254 1.434 0.180 5 0 no 0.908 0 5
1 18 HIS QB 3 yes 75.0 33.9 0.285 0.840 0.555 6 0 yes 1.790 4 5
1 20 GLN QB 8 yes 90.0 92.7 0.199 0.215 0.016 5 1 no 0.448 0 0
1 20 GLN QE 19 no 50.0 100.0 0.110 0.110 0.000 3 2 no 0.000 0 0
1 20 GLN QG 6 no 65.0 43.8 0.107 0.245 0.137 6 3 no 0.694 0 3
1 21 LEU QB 24 yes 100.0 99.5 0.201 0.202 0.001 2 0 no 0.036 0 0
1 22 SER QB 11 yes 85.0 88.5 1.979 2.237 0.258 4 0 yes 1.351 1 3
1 23 SER QB 10 no 65.0 71.3 0.424 0.595 0.171 4 0 yes 1.335 2 2
1 24 LYS QB 17 no 65.0 81.0 0.100 0.123 0.023 3 0 no 0.576 0 7
1 24 LYS QD 23 yes 85.0 79.5 0.162 0.204 0.042 2 0 no 0.654 0 1
1 24 LYS QG 22 no 65.0 40.7 0.194 0.478 0.284 2 0 yes 0.942 0 19
1 25 LYS QB 21 yes 85.0 93.6 0.362 0.387 0.025 2 0 no 0.411 0 0
1 25 LYS QD 27 no 20.0 26.4 0.014 0.052 0.038 1 0 no 0.727 0 1
1 25 LYS QG 20 no 75.0 7.5 0.015 0.207 0.191 2 0 no 0.986 0 4
stop_
save_
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