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 |
|
|
600683 |
2nab   |
25934 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nab
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 49
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 14.3
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 8.2
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 5.063
_Stereo_assign_list.Total_e_high_states 29.390
_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 GLN QB 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 SER QB 49 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 9 GLN QG 48 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 10 LYS QD 47 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 11 SER QB 21 no 33.3 78.8 0.004 0.005 0.001 7 1 no 0.086 0 0
1 12 TYR QB 2 no 86.7 95.0 0.058 0.061 0.003 18 0 no 0.614 0 2
1 13 VAL QG 8 no 100.0 85.3 7.949 9.321 1.372 14 2 yes 2.332 5 10
1 14 CYS QB 6 no 100.0 94.4 0.675 0.715 0.040 16 1 no 0.333 0 0
1 15 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 6 3 no 0.000 0 0
1 15 PRO QD 29 no 53.3 98.1 0.029 0.030 0.001 4 2 no 0.065 0 0
1 15 PRO QG 16 no 100.0 81.4 0.056 0.068 0.013 9 5 no 0.000 0 0
1 16 ASN QB 20 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 16 ASN QD 38 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 17 CYS QB 15 no 100.0 0.0 0.000 0.000 0.000 9 2 no 0.000 0 0
1 18 GLY QA 14 no 100.0 100.0 0.000 0.000 0.000 9 2 no 0.026 0 0
1 19 LYS QB 7 no 93.3 98.5 0.232 0.236 0.004 15 0 no 0.229 0 0
1 19 LYS QD 11 no 93.3 18.4 0.477 2.591 2.114 10 0 yes 2.016 15 15
1 19 LYS QE 28 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 19 LYS QG 23 no 100.0 87.8 0.464 0.528 0.064 6 3 no 0.482 0 0
1 20 ILE QG 46 no 73.3 22.9 0.056 0.244 0.188 1 0 yes 1.081 1 4
1 21 PHE QB 5 no 86.7 35.6 0.018 0.050 0.032 16 0 no 0.458 0 0
1 22 ARG QB 18 yes 100.0 100.0 1.409 1.409 0.000 8 0 no 0.000 0 0
1 22 ARG QD 27 no 73.3 94.2 0.013 0.014 0.001 4 0 no 0.463 0 0
1 22 ARG QG 31 yes 100.0 100.0 0.356 0.356 0.000 3 0 no 0.000 0 0
1 23 TRP QB 4 yes 100.0 100.0 1.278 1.278 0.000 17 4 no 0.013 0 0
1 25 VAL QG 13 no 100.0 100.0 4.888 4.888 0.000 9 1 no 0.000 0 0
1 26 ASN QB 19 yes 100.0 98.7 1.045 1.059 0.014 8 2 no 0.136 0 0
1 26 ASN QD 9 no 100.0 97.9 2.276 2.326 0.049 13 6 no 0.251 0 0
1 27 PHE QB 3 yes 100.0 100.0 0.963 0.963 0.000 17 0 no 0.000 0 0
1 28 ILE QG 26 no 100.0 100.0 0.016 0.016 0.000 4 0 no 0.187 0 0
1 29 ARG QB 17 no 60.0 13.7 0.003 0.023 0.020 8 0 no 0.235 0 0
1 29 ARG QG 45 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 30 HIS QB 10 no 100.0 100.0 0.093 0.093 0.000 10 0 no 0.410 0 0
1 31 LEU QB 12 yes 100.0 99.9 0.118 0.118 0.000 9 0 no 0.040 0 0
1 31 LEU QD 1 no 100.0 50.5 1.154 2.283 1.129 26 6 yes 1.382 7 15
1 32 ARG QB 22 no 100.0 0.0 0.000 0.000 0.000 6 1 no 0.000 0 0
1 32 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 32 ARG QG 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 SER QB 34 no 100.0 100.0 0.072 0.072 0.000 2 0 no 0.428 0 0
1 34 ARG QB 37 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 34 ARG QD 32 no 6.7 100.0 0.000 0.000 0.000 3 3 no 0.000 0 0
1 34 ARG QG 25 no 13.3 23.8 0.005 0.021 0.016 5 3 no 0.472 0 0
1 35 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 35 ARG QG 42 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 36 GLU QB 41 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.073 0 0
1 36 GLU QG 33 no 93.3 100.0 0.007 0.007 0.000 2 0 no 0.324 0 0
1 37 GLN QB 30 no 93.3 100.0 0.012 0.012 0.000 3 0 no 0.380 0 0
1 37 GLN QG 40 no 100.0 88.4 0.015 0.017 0.002 1 0 no 0.360 0 0
1 39 PRO QB 39 yes 100.0 100.0 0.582 0.582 0.000 1 0 no 0.000 0 0
stop_
save_
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