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 |
|
|
438237 |
2k4h   |
16888 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2k4h
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 65
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.5
_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 0.020
_Stereo_assign_list.Total_e_high_states 330.133
_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 VAL QG 44 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 LEU QD 43 no 100.0 100.0 2.525 2.525 0.000 2 0 no 0.000 0 0
1 8 ARG QB 38 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 9 GLY QA 27 no 100.0 100.0 2.151 2.151 0.000 4 0 no 0.028 0 0
1 11 LYS QB 64 no 95.0 100.0 0.052 0.052 0.000 1 0 no 0.000 0 0
1 11 LYS QG 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 15 LEU QB 20 no 100.0 99.7 0.198 0.198 0.001 6 1 no 0.046 0 0
1 15 LEU QD 24 no 100.0 99.9 0.721 0.721 0.001 5 4 no 0.045 0 0
1 18 ILE QG 65 no 80.0 100.0 0.179 0.179 0.000 1 1 no 0.000 0 0
1 20 LEU QD 14 no 100.0 100.0 5.863 5.863 0.000 8 0 no 0.000 0 0
1 22 PRO QB 62 no 100.0 100.0 0.686 0.686 0.000 1 0 no 0.048 0 0
1 22 PRO QD 42 no 100.0 100.0 1.024 1.024 0.000 2 0 no 0.011 0 0
1 24 GLY QA 37 no 100.0 99.7 0.416 0.418 0.001 3 0 no 0.167 0 0
1 28 TYR QB 31 no 45.0 96.0 0.014 0.015 0.001 4 3 no 0.045 0 0
1 28 TYR QD 13 no 100.0 100.0 63.542 63.542 0.000 8 0 no 0.016 0 0
1 28 TYR QE 9 no 100.0 100.0 49.968 49.969 0.000 11 2 no 0.026 0 0
1 30 LEU QD 61 no 100.0 100.0 0.528 0.528 0.000 1 0 no 0.000 0 0
1 33 ILE QG 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 VAL QG 18 no 100.0 100.0 1.210 1.210 0.000 6 0 no 0.000 0 0
1 40 LEU QD 12 no 100.0 100.0 7.875 7.875 0.000 9 6 no 0.008 0 0
1 43 PHE QB 39 no 100.0 100.0 0.803 0.803 0.000 3 1 no 0.000 0 0
1 43 PHE QD 59 yes 100.0 100.0 9.826 9.826 0.000 1 0 no 0.007 0 0
1 45 LEU QB 29 no 100.0 100.0 1.420 1.420 0.000 4 1 no 0.007 0 0
1 45 LEU QD 8 no 100.0 99.8 4.069 4.077 0.007 11 2 no 0.139 0 0
1 47 GLU QB 46 no 100.0 99.9 2.195 2.197 0.002 2 1 no 0.094 0 0
1 49 LEU QB 58 no 100.0 100.0 0.834 0.834 0.000 1 0 no 0.000 0 0
1 49 LEU QD 17 no 100.0 100.0 3.121 3.121 0.000 7 3 no 0.000 0 0
1 50 LEU QD 15 no 100.0 100.0 13.539 13.540 0.001 8 1 no 0.042 0 0
1 55 GLY QA 23 no 100.0 100.0 2.824 2.824 0.000 5 2 no 0.023 0 0
1 56 CYS QB 36 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.011 0 0
1 59 ILE QG 57 no 100.0 100.0 0.691 0.691 0.000 1 0 no 0.000 0 0
1 60 LEU QB 35 no 100.0 100.0 0.849 0.849 0.000 3 0 no 0.000 0 0
1 60 LEU QD 3 no 100.0 100.0 15.067 15.067 0.000 13 6 no 0.018 0 0
1 63 LEU QB 56 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 63 LEU QD 7 no 100.0 100.0 5.399 5.399 0.000 12 6 no 0.000 0 0
1 64 ASP QB 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QB 54 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 PRO QD 26 no 100.0 100.0 0.602 0.602 0.000 4 0 no 0.000 0 0
1 65 PRO QG 53 no 100.0 100.0 0.895 0.895 0.000 1 0 no 0.000 0 0
1 66 MET QB 52 no 45.0 100.0 0.025 0.025 0.000 1 0 no 0.000 0 0
1 67 VAL QG 5 no 100.0 100.0 17.609 17.610 0.001 12 3 no 0.054 0 0
1 68 PRO QB 41 no 50.0 100.0 0.594 0.594 0.000 2 0 no 0.000 0 0
1 68 PRO QD 51 no 100.0 100.0 0.499 0.499 0.000 1 0 no 0.000 0 0
1 68 PRO QG 40 no 100.0 100.0 2.139 2.139 0.000 2 0 no 0.039 0 0
1 70 GLY QA 30 no 100.0 99.9 0.765 0.765 0.000 4 2 no 0.061 0 0
1 71 SER QB 34 no 100.0 100.0 1.990 1.991 0.000 3 0 no 0.008 0 0
1 73 ASN QB 50 no 25.0 100.0 0.042 0.042 0.000 1 0 no 0.000 0 0
1 74 LEU QD 10 no 100.0 100.0 6.604 6.604 0.000 11 4 no 0.008 0 0
1 77 LEU QD 6 no 100.0 100.0 3.879 3.879 0.000 12 5 no 0.002 0 0
1 78 PHE QB 47 no 0.0 0.0 0.000 0.001 0.001 2 2 no 0.054 0 0
1 78 PHE QD 21 no 100.0 100.0 30.826 30.826 0.000 6 2 no 0.036 0 0
1 78 PHE QE 19 no 100.0 100.0 22.573 22.574 0.000 6 1 no 0.029 0 0
1 81 VAL QG 16 no 100.0 100.0 3.136 3.137 0.000 7 3 no 0.022 0 0
1 83 VAL QG 2 no 100.0 100.0 12.001 12.001 0.001 13 3 no 0.040 0 0
1 85 TRP QB 22 no 100.0 100.0 1.251 1.251 0.000 5 2 no 0.000 0 0
1 86 CYS QB 28 no 100.0 100.0 0.119 0.119 0.000 4 1 no 0.000 0 0
1 87 ILE QG 49 no 100.0 100.0 0.616 0.616 0.000 1 0 no 0.000 0 0
1 88 HIS QB 25 no 100.0 100.0 0.375 0.375 0.000 4 0 no 0.002 0 0
1 93 VAL QG 1 no 100.0 100.0 9.203 9.203 0.000 14 3 no 0.014 0 0
1 95 ASP QB 11 no 100.0 99.9 2.239 2.241 0.002 9 0 no 0.107 0 0
1 102 ILE QG 33 no 100.0 100.0 0.791 0.791 0.000 3 0 no 0.000 0 0
1 103 VAL QG 4 no 100.0 100.0 8.695 8.696 0.000 12 2 no 0.027 0 0
1 106 HIS QB 32 no 100.0 100.0 0.918 0.918 0.000 3 0 no 0.000 0 0
1 107 LEU QD 45 no 100.0 100.0 1.964 1.964 0.000 2 1 no 0.003 0 0
1 108 VAL QG 48 no 100.0 100.0 2.173 2.173 0.000 1 0 no 0.000 0 0
stop_
save_
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