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 |
|
|
577171 |
2mj9   |
19712 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mj9
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 10
_Stereo_assign_list.Total_e_low_states 0.307
_Stereo_assign_list.Total_e_high_states 45.199
_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 6 PHE QB 22 no 100.0 100.0 0.462 0.462 0.000 10 0 no 0.007 0 0
1 8 SER QB 38 no 30.0 99.8 0.010 0.010 0.000 4 1 no 0.014 0 0
1 9 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 10 LEU QD 6 no 100.0 100.0 1.992 1.993 0.000 22 6 no 0.030 0 0
1 11 SER QB 19 no 100.0 97.8 0.409 0.418 0.009 13 3 no 0.108 0 0
1 12 LYS QB 18 no 100.0 87.7 0.302 0.345 0.042 13 0 no 0.187 0 0
1 12 LYS QD 41 no 100.0 100.0 0.888 0.888 0.000 1 1 no 0.025 0 0
1 12 LYS QG 29 no 100.0 95.8 0.784 0.819 0.035 8 0 no 0.194 0 0
1 13 GLN QE 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 14 MET QG 16 no 100.0 99.4 4.752 4.781 0.029 14 3 no 0.147 0 0
1 15 GLU QG 34 no 100.0 99.9 0.946 0.946 0.001 6 2 no 0.030 0 0
1 16 GLU QG 32 no 100.0 97.6 0.072 0.074 0.002 7 1 no 0.048 0 0
1 17 GLU QB 39 no 100.0 100.0 0.007 0.007 0.000 3 0 no 0.091 0 0
1 17 GLU QG 27 no 100.0 95.5 0.573 0.600 0.027 9 3 no 0.113 0 0
1 19 VAL QG 1 no 100.0 99.9 10.604 10.615 0.011 40 10 no 0.092 0 0
1 20 ARG QD 26 no 60.0 100.0 0.117 0.117 0.000 10 5 no 0.007 0 0
1 20 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 21 LEU QB 35 no 100.0 100.0 1.537 1.537 0.000 5 0 no 0.034 0 0
1 21 LEU QD 14 no 100.0 99.8 2.998 3.003 0.005 15 5 no 0.063 0 0
1 22 TYR QB 4 no 100.0 98.2 1.865 1.900 0.035 23 7 no 0.187 0 0
1 23 ILE QG 11 no 100.0 96.3 0.002 0.002 0.000 17 5 no 0.050 0 0
1 24 GLN QB 10 no 60.0 5.5 0.001 0.012 0.011 17 3 no 0.100 0 0
1 24 GLN QE 33 no 70.0 100.0 0.070 0.070 0.000 7 4 no 0.003 0 0
1 25 TRP QB 5 no 100.0 99.9 1.826 1.828 0.002 23 8 no 0.043 0 0
1 26 LEU QB 23 no 100.0 100.0 0.004 0.004 0.000 10 2 no 0.096 0 0
1 26 LEU QD 2 no 100.0 99.8 4.678 4.686 0.008 35 10 no 0.095 0 0
1 28 GLU QG 20 no 100.0 100.0 2.957 2.958 0.000 13 6 no 0.010 0 0
1 29 GLY QA 30 no 100.0 99.9 2.214 2.215 0.002 8 2 no 0.052 0 0
1 30 GLY QA 9 no 100.0 80.5 0.140 0.174 0.034 19 6 no 0.187 0 0
1 31 PRO QB 24 no 100.0 100.0 0.400 0.400 0.000 10 3 no 0.000 0 0
1 31 PRO QD 7 no 100.0 70.8 0.111 0.157 0.046 22 9 no 0.156 0 0
1 33 SER QB 15 no 100.0 100.0 0.441 0.441 0.000 14 1 no 0.010 0 0
1 34 GLY QA 36 no 60.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 35 ARG QG 17 no 100.0 0.0 0.000 0.001 0.001 14 4 no 0.044 0 0
1 36 PRO QB 31 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 36 PRO QD 13 no 90.0 94.3 0.081 0.086 0.005 17 8 no 0.104 0 0
1 37 PRO QB 8 no 80.0 99.2 0.026 0.026 0.000 20 6 no 0.027 0 0
1 37 PRO QG 21 no 50.0 99.6 0.050 0.050 0.000 12 2 no 0.030 0 0
1 38 PRO QB 28 no 100.0 100.0 1.399 1.399 0.000 9 5 no 0.023 0 0
1 38 PRO QD 3 no 100.0 100.0 1.182 1.182 0.000 25 14 no 0.000 0 0
1 38 PRO QG 12 no 100.0 99.8 0.991 0.993 0.002 17 7 no 0.046 0 0
stop_
save_
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