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 |
|
|
556610 |
2m04   |
18793 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m04
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 33
_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 0.211
_Stereo_assign_list.Total_e_high_states 57.496
_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 11 LEU QD 24 no 100.0 99.9 4.219 4.225 0.006 4 0 no 0.203 0 0
1 12 VAL QG 21 no 90.0 99.6 0.010 0.010 0.000 5 0 no 0.237 0 0
1 13 VAL QG 8 no 95.0 100.0 3.377 3.377 0.001 12 0 no 0.061 0 0
1 16 LEU QD 10 no 100.0 99.9 4.086 4.090 0.004 12 4 no 0.204 0 0
1 20 LEU QD 1 no 60.0 99.7 1.504 1.508 0.004 22 8 no 0.140 0 0
1 33 VAL QG 23 no 15.0 68.8 0.012 0.017 0.005 4 0 no 0.174 0 0
1 49 VAL QG 7 no 100.0 99.8 9.586 9.610 0.023 13 0 no 0.213 0 0
1 53 LEU QD 17 no 15.0 99.1 0.019 0.020 0.000 6 0 no 0.045 0 0
1 62 LEU QD 33 no 25.0 94.7 0.009 0.009 0.000 1 0 no 0.069 0 0
1 71 LEU QD 29 no 50.0 99.9 0.799 0.800 0.001 3 0 no 0.123 0 0
1 75 LEU QD 15 no 100.0 99.9 4.500 4.505 0.005 7 0 no 0.197 0 0
1 89 VAL QG 14 no 100.0 99.8 3.117 3.123 0.006 7 0 no 0.185 0 0
1 90 VAL QG 5 no 0.0 0.0 0.000 0.015 0.015 15 0 no 0.188 0 0
1 93 LEU QD 28 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 98 VAL QG 2 no 80.0 80.5 0.239 0.297 0.058 20 4 no 0.464 0 0
1 104 VAL QG 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 113 LEU QD 20 no 10.0 100.0 0.001 0.001 0.000 5 0 no 0.000 0 0
1 115 VAL QG 9 no 100.0 100.0 5.532 5.533 0.001 12 4 no 0.117 0 0
1 118 VAL QG 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 124 VAL QG 12 no 50.0 42.6 0.002 0.004 0.002 8 0 no 0.148 0 0
1 125 LEU QD 6 no 95.0 99.9 2.298 2.300 0.002 14 0 no 0.107 0 0
1 126 VAL QG 11 no 100.0 99.7 0.530 0.532 0.001 9 0 no 0.127 0 0
1 137 LEU QD 4 no 100.0 99.8 4.031 4.038 0.007 15 0 no 0.164 0 0
1 141 LEU QD 3 no 10.0 67.8 0.018 0.026 0.008 17 4 no 0.206 0 0
1 155 VAL QG 19 no 100.0 100.0 6.063 6.066 0.003 5 0 no 0.149 0 0
1 157 LEU QD 18 no 85.0 99.7 6.432 6.453 0.020 5 0 no 0.353 0 0
1 173 LEU QD 31 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 2 GLU QB 32 no 30.0 97.7 0.111 0.114 0.003 1 0 no 0.200 0 0
2 2 GLU QG 27 no 75.0 98.7 0.729 0.739 0.010 3 0 no 0.349 0 0
2 7 GLU QB 26 no 20.0 95.5 0.053 0.056 0.002 3 0 no 0.123 0 0
2 9 GLY QA 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 ARG QB 25 no 5.0 49.8 0.008 0.016 0.008 3 0 no 0.342 0 0
2 25 ARG QB 16 no 100.0 0.0 0.000 0.013 0.013 6 0 no 0.345 0 0
stop_
save_
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