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 |
|
|
394022 |
1qzp   |
5968 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1qzp
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 29
_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 13
_Stereo_assign_list.Total_e_low_states 0.455
_Stereo_assign_list.Total_e_high_states 47.454
_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 3 LEU QD 8 no 100.0 100.0 2.471 2.471 0.000 15 2 no 0.000 0 0
1 5 ILE QG 15 no 100.0 99.4 2.190 2.202 0.013 10 0 no 0.136 0 0
1 11 LEU QB 25 no 100.0 99.5 1.807 1.816 0.009 5 2 no 0.118 0 0
1 11 LEU QD 4 no 100.0 99.8 7.605 7.617 0.012 24 4 no 0.239 0 0
1 12 VAL QG 5 no 100.0 100.0 2.825 2.825 0.000 19 0 no 0.029 0 0
1 13 VAL QG 27 no 100.0 100.0 1.313 1.313 0.000 4 0 no 0.000 0 0
1 21 LEU QB 28 no 100.0 100.0 0.104 0.104 0.000 3 0 no 0.000 0 0
1 21 LEU QD 24 no 92.3 99.9 1.716 1.718 0.002 5 2 no 0.149 0 0
1 25 VAL QG 2 no 100.0 99.8 1.543 1.546 0.003 30 7 no 0.149 0 0
1 30 LEU QB 23 no 100.0 21.3 0.002 0.011 0.009 6 0 no 0.115 0 0
1 30 LEU QD 10 no 100.0 95.1 0.400 0.421 0.021 13 1 no 0.176 0 0
1 34 LEU QB 14 no 100.0 64.1 0.052 0.081 0.029 11 1 no 0.189 0 0
1 34 LEU QD 3 no 100.0 99.7 4.844 4.857 0.014 27 4 no 0.240 0 0
1 35 SER QB 16 no 100.0 98.0 2.394 2.443 0.049 9 0 no 0.165 0 0
1 42 VAL QG 1 no 100.0 99.4 3.368 3.387 0.019 34 5 no 0.240 0 0
1 46 SER QB 26 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.164 0 0
1 48 GLU QB 22 no 100.0 90.4 1.073 1.187 0.114 6 0 no 0.277 0 0
1 49 GLU QB 21 no 100.0 0.0 0.000 0.059 0.059 6 0 no 0.254 0 0
1 53 LEU QB 18 no 100.0 99.3 0.527 0.530 0.004 8 0 no 0.080 0 0
1 53 LEU QD 7 no 100.0 99.6 1.615 1.620 0.006 15 1 no 0.195 0 0
1 55 LEU QD 20 no 100.0 100.0 1.221 1.221 0.000 6 0 no 0.000 0 0
1 57 LYS QB 29 no 100.0 100.0 0.198 0.198 0.000 1 0 no 0.000 0 0
1 58 ARG QB 6 no 100.0 99.7 1.761 1.766 0.006 15 0 no 0.095 0 0
1 59 ASN QB 13 no 100.0 89.8 0.292 0.325 0.033 11 0 no 0.193 0 0
1 61 LEU QB 11 no 100.0 100.0 0.801 0.801 0.000 12 1 no 0.000 0 0
1 61 LEU QD 12 no 100.0 94.2 0.224 0.237 0.014 12 2 no 0.295 0 0
1 62 LYS QB 19 no 100.0 98.6 2.288 2.321 0.033 6 0 no 0.228 0 0
1 67 LEU QB 17 no 100.0 99.8 1.762 1.765 0.003 9 1 no 0.065 0 0
1 67 LEU QD 9 no 100.0 99.9 2.604 2.605 0.002 14 3 no 0.148 0 0
stop_
save_
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