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 |
|
|
370026 |
1bk8   |
4163 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1bk8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 54
_Stereo_assign_list.Swap_count 21
_Stereo_assign_list.Swap_percentage 38.9
_Stereo_assign_list.Deassign_count 2
_Stereo_assign_list.Deassign_percentage 3.7
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 1.531
_Stereo_assign_list.Total_e_high_states 23.816
_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 38 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.068 0 0
1 3 ASN QB 30 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.070 0 0
1 4 GLU QG 14 yes 100.0 98.1 0.907 0.924 0.018 9 0 no 0.246 0 0
1 5 ARG QB 41 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 5 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 PRO QB 43 yes 96.0 100.0 0.239 0.239 0.000 3 1 no 0.000 0 0
1 6 PRO QD 6 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.041 0 0
1 6 PRO QG 54 no 24.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 SER QB 25 no 76.0 27.4 0.298 1.088 0.790 7 2 yes 0.761 0 20
1 8 GLN QB 37 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.103 0 0
1 8 GLN QG 51 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.127 0 0
1 10 TRP QB 19 yes 100.0 98.2 1.782 1.815 0.033 8 3 no 0.054 0 0
1 12 GLY QA 50 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.198 0 0
1 13 ASN QB 31 no 100.0 99.1 0.057 0.057 0.001 5 0 no 0.284 0 0
1 14 CYS QB 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 15 GLY QA 42 no 100.0 96.8 0.066 0.068 0.002 3 0 no 0.254 0 0
1 16 ASN QB 9 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.023 0 0
1 16 ASN QD 39 no 100.0 100.0 0.000 0.000 0.000 4 2 no 0.023 0 0
1 19 HIS QB 20 no 100.0 0.0 0.000 0.014 0.014 8 4 no 0.194 0 0
1 20 CYS QB 8 no 40.0 98.5 0.043 0.044 0.001 11 0 no 0.520 0 1
1 22 LYS QG 13 yes 100.0 99.4 2.928 2.947 0.019 9 0 no 0.229 0 0
1 23 GLN QB 29 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 23 GLN QE 28 yes 80.0 93.6 0.173 0.184 0.012 6 0 no 0.482 0 0
1 23 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 CYS QB 5 yes 100.0 100.0 0.443 0.443 0.000 13 3 no 0.002 0 0
1 25 GLN QB 24 yes 92.0 99.9 1.701 1.703 0.002 7 2 no 0.083 0 0
1 25 GLN QE 52 no 100.0 99.2 0.221 0.223 0.002 2 2 no 0.083 0 0
1 26 ASP QB 18 yes 100.0 99.6 1.884 1.892 0.008 8 0 no 0.076 0 0
1 27 TRP QB 12 no 100.0 89.7 0.039 0.044 0.004 9 0 no 0.228 0 0
1 28 GLU QB 47 yes 92.0 97.9 0.126 0.129 0.003 2 0 no 0.137 0 0
1 28 GLU QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 LYS QB 11 yes 100.0 87.9 0.127 0.144 0.018 9 0 no 0.239 0 0
1 29 LYS QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 31 SER QB 17 no 100.0 0.0 0.000 0.023 0.023 8 0 no 0.164 0 0
1 32 HIS QB 36 no 100.0 0.0 0.000 0.027 0.027 4 0 no 0.176 0 0
1 33 GLY QA 3 yes 100.0 92.7 2.289 2.469 0.180 15 3 no 0.211 0 0
1 35 CYS QB 35 no 100.0 0.0 0.000 0.013 0.013 4 0 no 0.142 0 0
1 36 HIS QB 27 no 100.0 99.9 0.695 0.695 0.000 6 0 no 0.050 0 0
1 37 LYS QB 2 yes 100.0 97.8 0.512 0.523 0.012 18 3 no 0.092 0 0
1 37 LYS QE 4 yes 100.0 99.9 1.121 1.121 0.001 14 6 no 0.043 0 0
1 37 LYS QG 1 yes 100.0 85.2 0.405 0.475 0.070 23 5 no 0.105 0 0
1 39 GLU QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 40 ASN QB 34 no 100.0 0.0 0.000 0.017 0.017 4 0 no 0.143 0 0
1 40 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 41 HIS QB 33 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.053 0 0
1 42 TRP QB 21 yes 100.0 99.5 0.883 0.887 0.004 7 0 no 0.075 0 0
1 43 LYS QG 7 yes 100.0 94.8 1.015 1.071 0.055 11 0 no 0.238 0 0
1 44 CYS QB 23 yes 100.0 99.4 1.171 1.177 0.007 7 2 no 0.114 0 0
1 45 PHE QB 16 yes 100.0 99.3 0.627 0.632 0.005 8 0 no 0.183 0 0
1 46 CYS QB 15 yes 100.0 99.2 0.483 0.486 0.004 8 0 no 0.085 0 0
1 47 TYR QB 32 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.100 0 0
1 48 PHE QB 22 yes 100.0 89.2 0.731 0.820 0.088 7 2 yes 1.290 1 1
1 49 ASN QD 26 no 88.0 64.3 0.122 0.189 0.068 7 6 no 0.942 0 1
1 50 CYS QB 10 yes 100.0 99.1 1.198 1.209 0.011 9 0 no 0.112 0 0
stop_
save_
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