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 |
|
|
569845 |
2mc4   |
19427 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mc4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_Stereo_assign_list.Swap_count 2
_Stereo_assign_list.Swap_percentage 2.6
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.3
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 2.899
_Stereo_assign_list.Total_e_high_states 39.477
_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 LYS QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 8 VAL QG 38 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 9 LEU QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 9 LEU QD 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASP QB 23 no 100.0 100.0 1.744 1.745 0.001 11 0 no 0.071 0 0
1 11 LEU QB 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 11 LEU QD 1 no 100.0 100.0 1.638 1.638 0.000 32 11 no 0.000 0 0
1 12 GLU QG 30 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 14 LEU QB 37 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.085 0 0
1 14 LEU QD 20 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.000 0 0
1 17 VAL QG 18 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 18 PRO QB 75 no 65.0 100.0 0.094 0.094 0.000 2 0 no 0.000 0 0
1 18 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 20 GLU QB 58 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 LYS QB 22 no 100.0 100.0 0.375 0.375 0.000 11 0 no 0.033 0 0
1 21 LYS QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 24 PRO QB 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 LEU QB 19 no 0.0 0.0 0.000 0.002 0.002 12 6 no 0.099 0 0
1 25 LEU QD 10 no 100.0 0.0 0.000 0.000 0.000 16 6 no 0.000 0 0
1 26 GLN QB 27 no 100.0 100.0 0.244 0.244 0.000 9 2 no 0.028 0 0
1 26 GLN QE 12 no 25.0 100.0 0.215 0.215 0.000 15 4 no 0.025 0 0
1 26 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 27 ARG QB 57 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.060 0 0
1 27 ARG QG 56 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.015 0 0
1 28 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.030 0 0
1 28 TYR QD 5 no 60.0 28.4 0.583 2.054 1.471 22 2 yes 1.355 17 45
1 32 ILE QG 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.049 0 0
1 33 GLN QB 39 no 100.0 100.0 0.430 0.430 0.000 7 1 no 0.041 0 0
1 33 GLN QE 45 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.136 0 0
1 33 GLN QG 35 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.084 0 0
1 35 GLN QG 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 ARG QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.091 0 0
1 36 ARG QD 42 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.152 0 0
1 36 ARG QG 71 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.019 0 0
1 38 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.119 0 0
1 39 TYR QB 70 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.110 0 0
1 39 TYR QD 41 no 55.0 53.0 0.019 0.036 0.017 6 0 no 0.458 0 0
1 40 ASN QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 42 LYS QB 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.003 0 0
1 42 LYS QG 29 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.002 0 0
1 43 VAL QG 8 no 100.0 100.0 1.789 1.790 0.000 18 0 no 0.022 0 0
1 44 LEU QB 21 no 100.0 100.0 1.866 1.866 0.000 12 7 no 0.007 0 0
1 44 LEU QD 2 no 100.0 100.0 1.263 1.263 0.000 28 11 no 0.014 0 0
1 46 ILE QG 69 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 47 ARG QB 68 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.034 0 0
1 48 GLN QE 67 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 49 ASP QB 66 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 50 ASP QB 16 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.011 0 0
1 51 LEU QB 15 no 100.0 100.0 0.758 0.759 0.000 13 2 no 0.030 0 0
1 51 LEU QD 32 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 54 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 54 LEU QD 26 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 56 VAL QG 9 no 100.0 100.0 0.672 0.672 0.000 17 0 no 0.000 0 0
1 57 ILE QG 24 no 100.0 99.8 2.232 2.235 0.004 11 1 no 0.082 0 0
1 58 TYR QB 14 no 100.0 100.0 0.600 0.600 0.000 14 3 no 0.031 0 0
1 58 TYR QD 48 yes 100.0 100.0 0.933 0.933 0.000 4 0 no 0.000 0 0
1 58 TYR QE 7 yes 100.0 100.0 11.630 11.636 0.005 22 9 no 0.099 0 0
1 59 ASP QB 65 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.063 0 0
1 61 SER QB 64 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 63 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 64 VAL QG 28 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 65 LEU QB 25 no 100.0 0.0 0.000 0.000 0.000 10 2 no 0.000 0 0
1 65 LEU QD 3 no 100.0 61.3 2.175 3.549 1.373 27 7 no 0.024 0 0
1 68 GLN QB 31 no 100.0 99.9 4.680 4.683 0.003 8 2 no 0.062 0 0
1 68 GLN QE 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.037 0 0
1 68 GLN QG 34 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.033 0 0
1 69 LEU QB 61 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 69 LEU QD 4 no 100.0 99.8 1.245 1.247 0.002 26 4 no 0.125 0 0
1 70 ILE QG 11 no 100.0 100.0 0.765 0.765 0.000 15 0 no 0.035 0 0
1 72 TRP QB 13 no 100.0 100.0 0.629 0.629 0.000 14 2 no 0.019 0 0
1 74 VAL QG 6 no 0.0 0.0 0.000 0.002 0.002 22 4 no 0.170 0 0
1 75 LEU QB 33 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.139 0 0
1 75 LEU QD 17 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 78 ASP QB 47 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.050 0 0
1 80 ARG QB 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 ARG QD 46 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.154 0 0
1 83 VAL QG 40 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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