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 |
|
|
445605 |
2kkd   |
16849 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2kkd
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 15
_Stereo_assign_list.Total_e_low_states 0.562
_Stereo_assign_list.Total_e_high_states 43.730
_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 36 no 46.7 98.4 0.094 0.096 0.001 6 0 no 0.103 0 0
1 2 LYS QG 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 3 LYS QD 24 no 60.0 99.4 1.435 1.443 0.008 10 0 no 0.141 0 0
1 4 TYR QB 5 no 100.0 95.3 0.756 0.793 0.038 24 0 no 0.148 0 0
1 5 VAL QG 4 no 26.7 100.0 0.006 0.006 0.000 24 0 no 0.000 0 0
1 12 GLU QG 17 no 66.7 100.0 0.032 0.032 0.000 12 0 no 0.000 0 0
1 13 TYR QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 ASP QB 23 no 100.0 99.6 0.296 0.297 0.001 10 0 no 0.051 0 0
1 15 PRO QB 12 no 60.0 98.8 0.040 0.041 0.000 16 2 no 0.054 0 0
1 15 PRO QD 29 no 33.3 100.0 0.059 0.059 0.000 8 0 no 0.000 0 0
1 15 PRO QG 28 no 100.0 92.8 0.400 0.431 0.031 8 0 no 0.177 0 0
1 17 GLU QB 22 no 100.0 100.0 1.689 1.690 0.001 10 0 no 0.077 0 0
1 18 GLY QA 14 no 100.0 96.7 0.156 0.161 0.005 16 6 no 0.101 0 0
1 19 ASP QB 9 no 100.0 88.4 0.349 0.395 0.046 20 8 no 0.242 0 0
1 20 PRO QB 45 no 93.3 98.5 1.999 2.029 0.030 2 0 no 0.193 0 0
1 21 ASP QB 13 no 100.0 99.5 4.768 4.790 0.022 16 4 no 0.171 0 0
1 22 ASN QB 16 no 93.3 92.7 0.628 0.677 0.049 14 4 no 0.240 0 0
1 22 ASN QD 6 no 100.0 99.0 0.801 0.809 0.008 24 20 no 0.184 0 0
1 23 GLY QA 41 no 100.0 100.0 0.031 0.031 0.000 4 0 no 0.178 0 0
1 24 VAL QG 2 no 100.0 100.0 5.771 5.771 0.000 44 22 no 0.000 0 0
1 26 PRO QB 40 no 100.0 100.0 0.026 0.026 0.000 4 0 no 0.174 0 0
1 26 PRO QD 35 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 27 GLY QA 39 no 60.0 92.2 0.003 0.003 0.000 4 0 no 0.040 0 0
1 29 SER QB 30 no 100.0 99.9 2.099 2.100 0.001 8 2 no 0.067 0 0
1 30 PHE QB 8 no 100.0 99.0 0.463 0.467 0.005 20 0 no 0.118 0 0
1 31 ASP QB 21 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.000 0 0
1 32 ASP QB 15 no 40.0 95.8 0.005 0.005 0.000 14 0 no 0.038 0 0
1 33 LEU QB 10 no 100.0 97.3 3.019 3.102 0.084 18 8 no 0.249 0 0
1 33 LEU QD 1 no 100.0 100.0 0.673 0.673 0.000 70 14 no 0.000 0 0
1 34 PRO QB 34 no 100.0 99.3 7.220 7.270 0.051 6 0 no 0.277 0 0
1 34 PRO QD 27 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.000 0 0
1 36 ASP QB 38 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 37 TRP QB 32 no 100.0 100.0 0.132 0.132 0.000 7 2 no 0.000 0 0
1 38 VAL QG 7 no 6.7 100.0 0.000 0.000 0.000 22 8 no 0.000 0 0
1 40 PRO QB 31 no 100.0 99.9 2.605 2.608 0.003 8 8 no 0.086 0 0
1 40 PRO QG 37 no 86.7 100.0 0.070 0.070 0.000 5 4 no 0.000 0 0
1 43 GLY QA 19 no 100.0 99.9 2.089 2.092 0.003 12 8 no 0.105 0 0
1 45 PRO QG 26 no 100.0 89.4 0.804 0.899 0.096 10 8 no 0.317 0 0
1 46 LYS QB 3 no 100.0 99.2 1.278 1.288 0.011 27 8 no 0.108 0 0
1 47 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 25 no 100.0 98.7 0.520 0.527 0.007 10 2 no 0.104 0 0
1 48 GLU QG 18 no 80.0 59.6 0.063 0.106 0.043 12 6 no 0.317 0 0
1 49 PHE QB 11 no 100.0 99.5 2.208 2.220 0.012 16 0 no 0.128 0 0
1 50 GLU QB 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 50 GLU QG 20 no 100.0 99.0 0.582 0.588 0.006 10 0 no 0.179 0 0
stop_
save_
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