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 |
|
|
635112 |
6f98   |
34217 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6f98
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 78
_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 0.270
_Stereo_assign_list.Total_e_high_states 242.822
_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 3 GLU QG 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.064 0 0
1 4 GLN QB 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 LEU QD 73 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 10 ASN QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 11 ASP QB 27 no 100.0 99.9 2.542 2.544 0.002 13 3 no 0.070 0 0
1 13 ASN QB 47 no 100.0 100.0 0.811 0.811 0.000 9 2 no 0.049 0 0
1 14 ILE QG 19 no 100.0 99.9 2.993 2.996 0.004 17 6 no 0.086 0 0
1 15 CYS QB 10 no 100.0 99.9 6.577 6.584 0.007 22 6 no 0.080 0 0
1 16 ILE QG 50 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.070 0 0
1 17 ILE QG 14 no 100.0 99.9 2.320 2.323 0.003 19 8 no 0.071 0 0
1 18 CYS QB 56 no 100.0 99.9 1.632 1.633 0.002 6 0 no 0.074 0 0
1 19 MET QB 55 no 100.0 97.3 0.107 0.109 0.003 6 0 no 0.064 0 0
1 19 MET QG 45 no 100.0 99.6 0.160 0.160 0.001 9 0 no 0.062 0 0
1 20 ASP QB 34 no 100.0 99.7 2.855 2.862 0.008 11 1 no 0.076 0 0
1 21 GLU QG 31 no 100.0 98.7 0.449 0.455 0.006 12 1 no 0.070 0 0
1 22 LEU QB 20 no 100.0 100.0 3.620 3.621 0.001 16 5 no 0.067 0 0
1 22 LEU QD 1 no 100.0 99.9 17.065 17.074 0.009 51 15 no 0.094 0 0
1 35 ASN QB 25 no 100.0 99.0 0.757 0.765 0.008 15 7 no 0.094 0 0
1 36 LYS QB 16 no 100.0 99.9 3.904 3.906 0.002 18 6 no 0.061 0 0
1 36 LYS QD 61 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.081 0 0
1 36 LYS QE 78 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 36 LYS QG 41 no 100.0 99.9 5.073 5.079 0.006 10 3 no 0.071 0 0
1 37 LYS QB 43 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.070 0 0
1 38 PRO QB 38 no 100.0 99.7 1.910 1.916 0.006 11 4 no 0.084 0 0
1 38 PRO QD 60 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 38 PRO QG 46 no 100.0 99.9 3.425 3.429 0.004 9 2 no 0.064 0 0
1 39 LYS QB 49 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 39 LYS QG 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 ARG QB 36 no 95.0 99.9 0.269 0.269 0.000 11 3 no 0.043 0 0
1 40 ARG QD 77 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 40 ARG QG 22 no 100.0 99.1 0.504 0.509 0.004 15 4 no 0.067 0 0
1 41 LEU QB 24 no 100.0 99.7 1.397 1.401 0.004 15 5 no 0.070 0 0
1 41 LEU QD 4 no 100.0 99.9 29.991 30.009 0.018 34 16 no 0.092 0 0
1 42 PRO QB 64 no 100.0 99.5 0.958 0.963 0.005 5 0 no 0.084 0 0
1 42 PRO QG 42 no 100.0 99.7 1.754 1.758 0.004 10 4 no 0.073 0 0
1 43 CYS QB 32 no 100.0 99.7 0.619 0.621 0.002 12 4 no 0.059 0 0
1 44 GLY QA 48 no 100.0 100.0 4.476 4.477 0.001 9 3 no 0.067 0 0
1 45 HIS QB 18 no 100.0 99.8 6.780 6.791 0.011 17 6 no 0.087 0 0
1 46 ILE QG 40 no 100.0 100.0 1.175 1.175 0.000 10 2 no 0.041 0 0
1 47 LEU QB 13 no 100.0 99.5 0.904 0.908 0.004 21 11 no 0.082 0 0
1 47 LEU QD 2 no 100.0 99.9 14.558 14.575 0.018 41 21 no 0.082 0 0
1 48 HIS QB 8 no 100.0 99.9 2.854 2.857 0.003 23 6 no 0.074 0 0
1 49 LEU QB 21 no 100.0 100.0 2.588 2.588 0.001 15 2 no 0.064 0 0
1 49 LEU QD 39 no 100.0 0.0 0.000 0.003 0.003 10 2 no 0.091 0 0
1 50 SER QB 76 no 100.0 0.0 0.000 0.002 0.002 2 2 no 0.064 0 0
1 51 CYS QB 6 no 100.0 99.9 8.362 8.372 0.010 30 12 no 0.085 0 0
1 52 LEU QB 17 no 100.0 99.9 1.501 1.502 0.001 18 7 no 0.068 0 0
1 52 LEU QD 5 no 100.0 100.0 35.414 35.430 0.017 33 16 no 0.090 0 0
1 53 LYS QG 53 no 100.0 100.0 0.647 0.647 0.000 7 0 no 0.000 0 0
1 54 ASN QB 29 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.065 0 0
1 55 TRP QB 9 no 100.0 100.0 5.645 5.646 0.001 22 6 no 0.066 0 0
1 56 MET QB 33 no 100.0 99.9 6.716 6.721 0.005 11 1 no 0.066 0 0
1 56 MET QG 11 no 100.0 99.8 2.603 2.608 0.004 22 8 no 0.072 0 0
1 57 GLU QG 54 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.074 0 0
1 58 ARG QB 51 no 100.0 100.0 1.699 1.699 0.000 8 1 no 0.062 0 0
1 58 ARG QG 52 no 95.0 100.0 3.390 3.391 0.001 7 0 no 0.054 0 0
1 59 SER QB 26 no 100.0 99.8 2.068 2.072 0.004 14 1 no 0.067 0 0
1 60 GLN QG 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 CYS QB 7 no 100.0 99.9 4.155 4.159 0.004 26 6 no 0.067 0 0
1 63 PRO QB 63 no 100.0 100.0 3.289 3.289 0.000 5 0 no 0.046 0 0
1 63 PRO QD 12 no 100.0 99.7 4.393 4.405 0.012 21 8 no 0.090 0 0
1 63 PRO QG 37 no 100.0 99.9 3.987 3.990 0.003 11 4 no 0.079 0 0
1 64 ILE QG 30 no 100.0 99.9 0.701 0.702 0.000 12 1 no 0.076 0 0
1 65 CYS QB 35 no 100.0 99.9 2.011 2.012 0.001 11 2 no 0.060 0 0
1 66 ARG QB 58 no 100.0 99.9 0.866 0.867 0.001 6 2 no 0.057 0 0
1 66 ARG QD 57 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.057 0 0
1 66 ARG QG 62 no 100.0 99.9 1.380 1.381 0.001 5 0 no 0.057 0 0
1 67 LEU QB 15 no 100.0 99.8 3.627 3.633 0.006 19 12 no 0.086 0 0
1 67 LEU QD 44 no 100.0 0.0 0.000 0.001 0.001 10 8 no 0.067 0 0
1 68 PRO QB 66 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.053 0 0
1 68 PRO QD 28 no 100.0 99.8 2.316 2.320 0.004 13 8 no 0.073 0 0
1 69 VAL QG 3 no 100.0 99.9 20.908 20.928 0.020 40 10 no 0.116 0 0
1 70 PHE QB 23 no 100.0 99.7 1.854 1.859 0.005 15 5 no 0.086 0 0
1 71 ASP QB 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.062 0 0
1 72 GLU QB 65 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 72 GLU QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 GLY QA 59 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.063 0 0
1 78 GLN QB 69 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.067 0 0
stop_
save_
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