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 |
|
|
555985 |
2lo9   |
18203 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2lo9
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 24
_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 20
_Stereo_assign_list.Total_e_low_states 0.194
_Stereo_assign_list.Total_e_high_states 8.879
_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 GLY QA 5 no 90.0 64.0 0.030 0.047 0.017 16 0 no 0.173 0 0
1 3 GLU QG 11 no 90.0 86.9 0.037 0.043 0.006 13 0 no 0.153 0 0
1 4 ARG QB 10 no 100.0 99.2 0.334 0.337 0.003 13 0 no 0.120 0 0
1 4 ARG QG 6 no 100.0 97.8 0.475 0.486 0.011 16 1 no 0.163 0 0
1 5 CYS QB 7 no 100.0 99.8 0.252 0.253 0.000 15 4 no 0.053 0 0
1 6 CYS QB 21 no 45.0 93.3 0.135 0.145 0.010 8 2 no 0.145 0 0
1 7 LYS QB 16 no 50.0 68.1 0.002 0.002 0.001 10 2 no 0.076 0 0
1 8 ASN QB 4 no 100.0 87.7 0.195 0.223 0.027 17 8 no 0.185 0 0
1 8 ASN QD 1 no 100.0 98.8 2.874 2.909 0.035 21 13 no 0.185 0 0
1 9 GLY QA 23 no 100.0 100.0 0.007 0.007 0.000 6 0 no 0.133 0 0
1 11 ARG QB 8 no 100.0 95.8 0.192 0.200 0.008 14 4 no 0.188 0 0
1 11 ARG QG 15 no 60.0 87.7 0.017 0.020 0.002 10 0 no 0.163 0 0
1 12 GLY QA 17 no 100.0 100.0 0.000 0.000 0.000 10 6 no 0.030 0 0
1 13 CYS QB 22 no 80.0 96.4 0.233 0.242 0.009 7 0 no 0.171 0 0
1 14 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 ARG QG 18 no 55.0 91.3 0.017 0.019 0.002 9 0 no 0.096 0 0
1 17 CYS QB 12 no 10.0 76.7 0.063 0.082 0.019 13 2 no 0.170 0 0
1 18 ARG QB 9 no 100.0 99.0 0.523 0.528 0.006 13 0 no 0.136 0 0
1 19 ASP QB 14 no 100.0 99.9 2.982 2.985 0.003 10 0 no 0.117 0 0
1 20 HIS QB 2 no 90.0 91.4 0.053 0.058 0.005 18 0 no 0.116 0 0
1 21 SER QB 3 no 80.0 92.7 0.153 0.165 0.012 18 6 no 0.147 0 0
1 22 ARG QB 13 no 5.0 97.7 0.009 0.009 0.000 10 0 no 0.054 0 0
1 23 CYS QB 20 no 30.0 10.6 0.001 0.011 0.010 8 2 no 0.145 0 0
1 24 CYS QB 19 no 95.0 92.2 0.099 0.107 0.008 8 0 no 0.128 0 0
stop_
save_
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