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 |
|
|
600396 |
2naj   |
25939 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2naj
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 41
_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 1.355
_Stereo_assign_list.Total_e_high_states 54.213
_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 1 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 4 3 no 0.000 0 0
1 1 ASN QD 31 no 100.0 0.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 2 CYS QB 10 no 20.0 50.7 0.076 0.150 0.074 9 0 no 0.948 0 1
1 4 LYS QB 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 LYS QD 39 no 90.0 93.8 0.719 0.767 0.047 1 0 no 0.367 0 0
1 4 LYS QG 26 no 40.0 76.1 0.166 0.218 0.052 5 0 no 0.608 0 1
1 5 GLU QG 17 no 100.0 69.2 0.096 0.139 0.043 7 0 no 0.222 0 0
1 6 GLY QA 12 no 100.0 100.0 0.002 0.002 0.000 8 0 no 0.090 0 0
1 7 GLU QG 21 no 100.0 20.5 0.003 0.014 0.011 6 0 no 0.245 0 0
1 8 VAL QG 41 no 35.0 99.9 0.434 0.434 0.001 1 1 no 0.093 0 0
1 9 CYS QB 25 no 45.0 44.8 0.037 0.082 0.045 5 0 no 0.524 0 1
1 10 GLY QA 9 no 100.0 51.7 0.014 0.028 0.013 10 0 no 0.183 0 0
1 11 TRP QB 16 no 100.0 75.4 0.301 0.400 0.099 7 0 no 0.244 0 0
1 12 GLY QA 24 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 13 SER QB 5 no 90.0 97.0 0.724 0.746 0.022 14 1 no 0.300 0 0
1 14 LYS QB 34 no 35.0 45.9 0.010 0.021 0.011 2 0 no 0.190 0 0
1 14 LYS QG 38 no 60.0 100.0 0.050 0.050 0.000 1 0 no 0.000 0 0
1 15 CYS QB 15 no 100.0 92.0 1.006 1.094 0.088 7 0 no 0.269 0 0
1 16 CYS QB 22 no 55.0 99.7 0.148 0.148 0.000 6 1 no 0.090 0 0
1 17 HIS QB 33 no 25.0 63.7 0.027 0.042 0.015 2 0 no 0.350 0 0
1 18 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 19 LEU QB 6 no 95.0 93.8 0.257 0.274 0.017 13 5 no 0.306 0 0
1 19 LEU QD 1 no 100.0 99.6 32.801 32.934 0.133 41 11 no 0.425 0 0
1 21 CYS QB 18 no 70.0 92.2 0.802 0.870 0.068 7 2 no 0.736 0 1
1 22 PRO QD 4 no 100.0 79.0 0.439 0.556 0.117 15 6 no 0.431 0 0
1 22 PRO QG 14 no 75.0 2.9 0.007 0.229 0.222 8 4 no 0.452 0 0
1 23 LEU QD 11 no 100.0 97.4 3.398 3.488 0.091 8 0 no 0.451 0 0
1 25 PHE QB 7 no 65.0 85.4 0.236 0.276 0.040 11 0 no 0.283 0 0
1 27 PRO QD 2 no 100.0 96.8 0.488 0.504 0.016 23 2 no 0.296 0 0
1 27 PRO QG 13 no 100.0 98.9 3.101 3.137 0.036 8 2 no 0.295 0 0
1 28 TYR QB 23 no 100.0 100.0 1.566 1.566 0.000 5 0 no 0.000 0 0
1 29 CYS QB 3 no 100.0 97.2 0.937 0.964 0.027 15 3 no 0.246 0 0
1 30 GLU QB 20 no 80.0 19.5 0.000 0.001 0.001 6 0 no 0.130 0 0
1 30 GLU QG 30 no 65.0 84.3 0.165 0.196 0.031 3 1 no 0.342 0 0
1 31 LYS QB 19 no 50.0 84.8 0.034 0.040 0.006 7 3 no 0.297 0 0
1 31 LYS QG 29 no 20.0 31.7 0.006 0.018 0.012 3 0 no 0.246 0 0
1 32 TYR QB 8 no 95.0 8.7 0.000 0.000 0.000 10 0 no 0.091 0 0
1 32 TYR QD 37 no 95.0 99.9 4.683 4.690 0.007 1 0 no 0.239 0 0
1 33 ARG QB 32 no 30.0 59.1 0.007 0.013 0.005 2 0 no 0.198 0 0
1 33 ARG QD 36 no 30.0 96.9 0.086 0.089 0.003 1 0 no 0.205 0 0
1 33 ARG QG 35 no 10.0 98.9 0.032 0.033 0.000 1 0 no 0.087 0 0
stop_
save_
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