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 |
|
|
466172 |
2rqg   |
10019 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2rqg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 92
_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 0.069
_Stereo_assign_list.Total_e_high_states 276.719
_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 2 PHE QB 91 no 0.0 0.0 0.000 0.000 0.000 2 0 no 0.020 0 0
1 5 GLN QE 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 LEU QD 9 no 100.0 100.0 3.347 3.348 0.002 23 8 no 0.075 0 0
1 7 ASN QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 7 ASN QD 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 8 VAL QG 12 no 100.0 100.0 7.484 7.484 0.000 20 12 no 0.054 0 0
1 9 ASN QB 47 no 100.0 100.0 0.903 0.903 0.000 8 2 no 0.031 0 0
1 9 ASN QD 68 no 100.0 100.0 1.373 1.373 0.000 5 2 no 0.014 0 0
1 12 PRO QD 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 14 VAL QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 PRO QD 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.003 0 0
1 16 ASN QD 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 VAL QG 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 4 PRO QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QD 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 4 PRO QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.004 0 0
2 5 LEU QB 51 no 100.0 0.0 0.000 0.001 0.001 8 4 no 0.062 0 0
2 5 LEU QD 11 no 100.0 0.0 0.000 0.000 0.000 20 12 no 0.056 0 0
2 9 MET QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 9 MET QG 62 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.083 0 0
2 10 LEU QB 67 no 100.0 100.0 1.353 1.353 0.000 5 1 no 0.040 0 0
2 10 LEU QD 16 no 0.0 0.0 0.000 0.000 0.000 18 8 no 0.036 0 0
2 14 PRO QB 50 no 100.0 100.0 0.308 0.308 0.000 8 4 no 0.000 0 0
2 14 PRO QD 61 no 100.0 100.0 1.997 1.997 0.000 6 0 no 0.012 0 0
2 14 PRO QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 15 PRO QB 80 no 100.0 100.0 1.382 1.382 0.000 2 0 no 0.000 0 0
2 15 PRO QD 66 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
2 18 GLN QB 24 no 100.0 100.0 3.074 3.074 0.000 15 8 no 0.024 0 0
2 18 GLN QE 14 no 100.0 100.0 2.449 2.449 0.000 19 7 no 0.028 0 0
2 18 GLN QG 20 no 100.0 100.0 4.021 4.022 0.000 16 4 no 0.052 0 0
2 19 LYS QB 46 no 100.0 100.0 1.378 1.378 0.000 8 2 no 0.009 0 0
2 19 LYS QG 34 no 100.0 100.0 1.707 1.707 0.000 11 0 no 0.012 0 0
2 21 MET QB 42 no 100.0 100.0 3.328 3.328 0.000 9 2 no 0.016 0 0
2 22 LEU QB 49 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
2 22 LEU QD 7 no 100.0 100.0 17.803 17.804 0.001 28 9 no 0.037 0 0
2 23 GLY QA 65 no 100.0 100.0 0.177 0.177 0.000 6 2 no 0.029 0 0
2 24 GLU QG 36 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.055 0 0
2 25 ARG QB 33 no 100.0 0.0 0.000 0.000 0.000 12 8 no 0.037 0 0
2 25 ARG QD 32 no 100.0 0.0 0.000 0.001 0.001 12 8 no 0.097 0 0
2 26 LEU QB 26 no 100.0 100.0 6.312 6.313 0.000 14 6 no 0.027 0 0
2 26 LEU QD 19 no 100.0 100.0 5.979 5.979 0.000 17 8 no 0.016 0 0
2 28 PRO QB 79 no 100.0 100.0 0.551 0.551 0.000 2 0 no 0.000 0 0
2 29 LEU QB 74 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
2 29 LEU QD 28 no 100.0 100.0 8.062 8.063 0.001 13 4 no 0.057 0 0
2 30 ILE QG 55 no 100.0 100.0 1.329 1.329 0.000 7 3 no 0.000 0 0
2 31 GLN QB 41 no 100.0 100.0 1.108 1.108 0.000 9 2 no 0.000 0 0
2 31 GLN QG 22 no 100.0 99.4 2.521 2.535 0.014 15 0 no 0.301 0 0
2 33 MET QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 33 MET QG 13 no 100.0 99.9 2.458 2.460 0.002 19 4 no 0.069 0 0
2 34 HIS QB 21 no 100.0 100.0 0.933 0.934 0.000 16 5 no 0.037 0 0
2 35 PRO QB 64 no 100.0 100.0 1.256 1.256 0.000 6 2 no 0.033 0 0
2 35 PRO QD 54 no 100.0 100.0 0.246 0.246 0.000 7 1 no 0.000 0 0
2 37 LEU QB 43 no 100.0 100.0 0.237 0.237 0.000 9 5 no 0.000 0 0
2 37 LEU QD 27 no 100.0 100.0 0.908 0.908 0.000 13 4 no 0.028 0 0
2 40 LYS QE 75 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.035 0 0
2 43 GLY QA 56 no 100.0 100.0 0.960 0.960 0.000 7 5 no 0.005 0 0
2 44 MET QB 18 no 100.0 100.0 0.793 0.793 0.000 17 5 no 0.000 0 0
2 44 MET QG 25 no 100.0 100.0 1.875 1.875 0.000 14 0 no 0.026 0 0
2 45 LEU QB 39 no 100.0 99.8 1.744 1.748 0.004 10 5 no 0.106 0 0
2 45 LEU QD 6 no 100.0 99.9 12.820 12.827 0.007 29 11 no 0.125 0 0
2 46 LEU QB 38 no 100.0 100.0 1.523 1.523 0.000 10 5 no 0.024 0 0
2 46 LEU QD 3 no 100.0 100.0 14.848 14.849 0.000 32 9 no 0.056 0 0
2 47 GLU QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 48 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 50 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
2 50 ASN QD 40 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.022 0 0
2 52 GLU QB 44 no 100.0 100.0 0.453 0.453 0.000 8 1 no 0.000 0 0
2 53 LEU QB 23 no 100.0 100.0 1.028 1.028 0.000 15 6 no 0.037 0 0
2 53 LEU QD 5 no 100.0 99.9 24.446 24.461 0.015 30 8 no 0.155 0 0
2 54 LEU QB 53 no 100.0 100.0 2.543 2.543 0.000 7 1 no 0.019 0 0
2 54 LEU QD 29 no 100.0 100.0 3.364 3.364 0.000 12 1 no 0.022 0 0
2 55 HIS QB 52 no 100.0 100.0 0.509 0.509 0.000 7 0 no 0.000 0 0
2 57 LEU QB 45 no 100.0 100.0 1.570 1.570 0.000 8 2 no 0.031 0 0
2 57 LEU QD 35 no 100.0 100.0 9.033 9.033 0.000 11 2 no 0.000 0 0
2 59 SER QB 59 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.048 0 0
2 60 PRO QB 92 no 100.0 100.0 1.046 1.046 0.000 1 0 no 0.000 0 0
2 60 PRO QD 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
2 60 PRO QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 63 LEU QB 37 no 100.0 100.0 1.203 1.203 0.000 10 3 no 0.047 0 0
2 63 LEU QD 10 no 100.0 99.9 3.657 3.660 0.002 20 10 no 0.069 0 0
2 66 LYS QB 17 no 100.0 100.0 3.375 3.375 0.000 18 10 no 0.007 0 0
2 66 LYS QE 15 no 100.0 100.0 1.545 1.545 0.000 19 10 no 0.021 0 0
2 66 LYS QG 30 no 100.0 100.0 0.694 0.694 0.000 12 5 no 0.014 0 0
2 67 VAL QG 1 no 100.0 100.0 34.161 34.162 0.001 44 13 no 0.043 0 0
2 68 ASP QB 58 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
2 71 VAL QG 4 no 100.0 100.0 26.572 26.573 0.001 31 10 no 0.041 0 0
2 73 VAL QG 2 no 100.0 100.0 30.193 30.203 0.010 38 5 no 0.118 0 0
2 74 LEU QB 48 no 100.0 100.0 1.268 1.268 0.000 8 3 no 0.000 0 0
2 74 LEU QD 8 no 100.0 100.0 11.442 11.444 0.002 28 13 no 0.075 0 0
2 75 GLN QB 57 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.064 0 0
2 77 HIS QB 31 no 100.0 0.0 0.000 0.000 0.000 12 6 no 0.010 0 0
stop_
save_
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