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 |
|
|
564068 |
2m0z   |
18833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m0z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 60
_Stereo_assign_list.Swap_count 1
_Stereo_assign_list.Swap_percentage 1.7
_Stereo_assign_list.Deassign_count 6
_Stereo_assign_list.Deassign_percentage 10.0
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 30.109
_Stereo_assign_list.Total_e_high_states 175.172
_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 PRO QB 39 no 15.0 77.6 0.010 0.013 0.003 3 0 no 0.230 0 0
1 2 PRO QD 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 4 PRO QB 60 no 100.0 100.0 0.609 0.609 0.000 1 0 no 0.000 0 0
1 4 PRO QD 36 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 6 ASP QB 56 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 7 ILE QG 32 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 10 VAL QG 15 no 90.0 24.3 0.749 3.087 2.337 12 3 yes 1.568 20 33
1 12 LEU QD 6 no 100.0 78.7 19.474 24.756 5.282 15 2 yes 3.396 17 17
1 19 LEU QB 58 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 19 LEU QD 21 yes 80.0 25.9 6.429 24.851 18.422 10 2 yes 3.723 52 82
1 20 GLY QA 31 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.078 0 0
1 23 VAL QG 10 no 100.0 99.7 3.227 3.237 0.011 14 2 no 0.248 0 0
1 25 GLY QA 38 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.072 0 0
1 27 VAL QG 20 no 100.0 91.5 0.010 0.010 0.001 10 0 no 0.051 0 0
1 31 VAL QG 2 no 100.0 100.0 4.125 4.125 0.000 19 4 no 0.072 0 0
1 37 TYR QB 55 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 38 VAL QG 3 no 100.0 100.0 9.874 9.874 0.001 17 2 no 0.097 0 0
1 39 LYS QB 19 no 100.0 99.8 0.569 0.570 0.001 10 0 no 0.072 0 0
1 41 VAL QG 9 no 100.0 99.3 7.950 8.007 0.057 14 2 no 0.876 0 1
1 42 ILE QG 35 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 43 PRO QB 54 no 100.0 51.9 0.321 0.618 0.297 2 0 yes 0.698 0 11
1 43 PRO QD 53 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 GLN QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 48 GLU QB 33 no 100.0 100.0 0.137 0.137 0.000 5 2 no 0.000 0 0
1 50 ASP QB 23 no 100.0 100.0 0.627 0.627 0.000 9 2 no 0.011 0 0
1 52 ARG QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 53 ILE QG 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 55 LYS QG 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 57 ASP QB 37 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 59 VAL QG 5 no 100.0 99.1 7.620 7.687 0.067 15 2 no 0.427 0 0
1 60 LEU QB 18 no 100.0 91.1 1.603 1.759 0.156 11 4 no 0.427 0 0
1 60 LEU QD 14 no 95.0 58.7 1.753 2.987 1.234 13 5 no 0.826 0 8
1 62 VAL QG 12 no 100.0 99.8 11.796 11.815 0.019 13 1 no 0.278 0 0
1 64 GLY QA 59 no 95.0 100.0 0.138 0.138 0.000 1 0 no 0.000 0 0
1 65 VAL QG 27 no 100.0 100.0 2.334 2.334 0.000 7 0 no 0.000 0 0
1 66 SER QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 67 LEU QB 22 no 100.0 87.9 3.593 4.090 0.496 10 5 yes 0.771 0 20
1 67 LEU QD 13 no 100.0 88.4 1.770 2.002 0.232 13 4 no 0.644 0 1
1 72 HIS QB 47 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.077 0 0
1 73 LYS QG 46 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.010 0 0
1 74 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.031 0 0
1 76 VAL QG 8 no 100.0 100.0 6.271 6.273 0.003 15 3 no 0.162 0 0
1 79 LEU QB 28 no 100.0 100.0 1.168 1.168 0.000 7 4 no 0.000 0 0
1 79 LEU QD 11 no 100.0 100.0 12.584 12.585 0.001 14 5 no 0.067 0 0
1 81 ASN QB 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 84 GLN QB 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.097 0 0
1 85 VAL QG 4 no 100.0 99.6 8.904 8.944 0.040 16 0 no 0.443 0 0
1 86 VAL QG 16 no 100.0 97.4 0.665 0.683 0.018 11 0 no 0.263 0 0
1 88 LEU QB 26 no 100.0 100.0 0.074 0.074 0.000 8 6 no 0.000 0 0
1 88 LEU QD 17 no 100.0 100.0 6.270 6.271 0.001 11 4 no 0.064 0 0
1 89 LEU QB 24 no 80.0 91.2 0.934 1.024 0.090 9 3 no 0.729 0 3
1 89 LEU QD 7 no 100.0 90.4 10.185 11.264 1.079 15 3 yes 1.603 7 19
1 90 LEU QB 25 no 100.0 100.0 0.162 0.162 0.000 9 4 no 0.000 0 0
1 90 LEU QD 1 no 100.0 99.4 13.127 13.210 0.082 26 10 no 0.565 0 1
1 91 GLU QB 43 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 91 GLU QG 30 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.222 0 0
1 92 LYS QD 42 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.023 0 0
1 92 LYS QG 29 no 100.0 0.0 0.000 0.170 0.170 6 0 no 0.474 0 0
1 94 GLN QB 41 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 96 PRO QD 40 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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