NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
450212 |
2r63   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2r63
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_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 0.129
_Stereo_assign_list.Total_e_high_states 15.682
_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 1 SER QB 44 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.049 0 0
1 3 SER QB 63 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.091 0 0
1 5 ARG QB 6 no 100.0 97.7 0.529 0.542 0.013 13 0 no 0.085 0 0
1 6 VAL QG 62 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LYS QB 61 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.089 0 0
1 9 LYS QB 18 no 65.0 90.8 0.069 0.076 0.007 8 3 no 0.091 0 0
1 9 LYS QE 64 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 10 MET QB 7 no 95.0 97.5 0.142 0.146 0.004 12 3 no 0.083 0 0
1 11 ILE QG 43 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.066 0 0
1 13 LEU QB 24 no 20.0 36.3 0.008 0.023 0.015 6 0 no 0.093 0 0
1 13 LEU QD 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 LEU QB 16 no 100.0 99.7 1.973 1.980 0.007 8 0 no 0.078 0 0
1 16 ASN QB 41 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.101 0 0
1 16 ASN QD 47 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 GLN QB 29 no 100.0 100.0 0.510 0.510 0.000 6 3 no 0.000 0 0
1 17 GLN QE 27 no 5.0 9.2 0.000 0.001 0.001 6 2 no 0.083 0 0
1 17 GLN QG 60 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 19 GLU QB 15 no 100.0 99.8 1.190 1.192 0.003 8 0 no 0.084 0 0
1 19 GLU QG 59 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LEU QB 14 no 95.0 98.6 0.351 0.356 0.005 8 0 no 0.081 0 0
1 20 LEU QD 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 22 GLN QG 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QE 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 LYS QG 39 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 VAL QG 1 no 100.0 100.0 4.553 4.553 0.000 30 5 no 0.000 0 0
1 28 GLN QB 38 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.086 0 0
1 28 GLN QE 32 no 25.0 99.5 0.052 0.052 0.000 5 1 no 0.071 0 0
1 28 GLN QG 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 GLN QB 23 no 85.0 90.2 0.073 0.081 0.008 6 0 no 0.097 0 0
1 30 SER QB 10 no 100.0 0.0 0.000 0.005 0.005 10 0 no 0.092 0 0
1 31 ILE QG 22 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 32 GLU QB 55 no 10.0 100.0 0.001 0.001 0.000 2 0 no 0.000 0 0
1 32 GLU QG 46 no 65.0 99.8 0.841 0.843 0.002 4 1 no 0.080 0 0
1 33 GLN QB 54 no 60.0 99.7 0.462 0.463 0.002 2 0 no 0.089 0 0
1 33 GLN QG 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 34 LEU QB 11 no 100.0 99.8 1.048 1.050 0.002 9 0 no 0.071 0 0
1 34 LEU QD 4 no 100.0 0.0 0.000 0.000 0.000 14 6 no 0.000 0 0
1 35 GLU QB 52 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.091 0 0
1 36 ASN QD 45 no 70.0 99.6 0.841 0.844 0.003 4 1 no 0.082 0 0
1 38 LYS QB 31 no 90.0 99.2 0.243 0.245 0.002 5 0 no 0.076 0 0
1 38 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.013 0 0
1 40 LYS QB 37 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.036 0 0
1 41 ARG QB 50 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 42 PRO QB 33 no 10.0 100.0 0.001 0.001 0.000 5 2 no 0.000 0 0
1 42 PRO QD 5 no 100.0 0.0 0.000 0.000 0.000 14 8 no 0.000 0 0
1 44 PHE QB 28 no 25.0 100.0 0.003 0.003 0.000 6 3 no 0.000 0 0
1 45 LEU QB 30 no 100.0 0.0 0.000 0.001 0.001 6 4 no 0.066 0 0
1 45 LEU QD 8 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 46 PRO QB 49 no 85.0 100.0 0.022 0.022 0.000 2 0 no 0.000 0 0
1 46 PRO QD 19 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.067 0 0
1 47 GLU QB 26 no 100.0 0.0 0.000 0.001 0.001 6 2 no 0.060 0 0
1 47 GLU QG 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 LEU QB 36 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.064 0 0
1 52 LEU QB 12 no 95.0 97.9 0.342 0.350 0.007 9 2 no 0.090 0 0
1 52 LEU QD 3 no 55.0 100.0 0.426 0.426 0.000 14 5 no 0.000 0 0
1 53 GLY QA 65 no 95.0 100.0 0.010 0.010 0.000 1 0 no 0.000 0 0
1 54 VAL QG 2 no 100.0 100.0 0.535 0.535 0.000 16 5 no 0.000 0 0
1 55 SER QB 21 no 90.0 98.8 0.516 0.522 0.006 6 0 no 0.085 0 0
1 56 VAL QG 20 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 58 TRP QB 13 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 59 LEU QB 35 no 100.0 97.5 0.234 0.240 0.006 4 0 no 0.082 0 0
1 59 LEU QD 9 no 100.0 100.0 0.440 0.440 0.000 10 0 no 0.000 0 0
1 60 LEU QB 25 no 75.0 96.0 0.084 0.087 0.004 6 2 no 0.080 0 0
1 61 ASN QD 17 no 25.0 94.7 0.051 0.054 0.003 8 2 no 0.085 0 0
1 62 GLY QA 34 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.080 0 0
stop_
save_
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