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 |
|
|
424539 |
2g0u   |
6981 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2g0u
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 48
_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 0.712
_Stereo_assign_list.Total_e_high_states 72.258
_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 ASN QB 29 no 100.0 99.8 0.827 0.828 0.002 4 4 no 0.065 0 0
1 4 PRO QD 17 no 100.0 79.5 0.002 0.002 0.000 6 4 no 0.065 0 0
1 4 PRO QG 45 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 PRO QD 44 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 7 PRO QB 43 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.090 0 0
1 7 PRO QD 15 no 100.0 94.6 0.954 1.009 0.055 7 0 no 0.208 0 0
1 7 PRO QG 42 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.140 0 0
1 29 VAL QG 33 no 100.0 99.0 1.145 1.156 0.011 3 1 no 0.125 0 0
1 31 ASP QB 48 no 100.0 99.5 1.550 1.558 0.008 1 1 no 0.125 0 0
1 32 LEU QB 10 no 95.0 99.1 0.670 0.676 0.006 10 0 no 0.097 0 0
1 32 LEU QD 9 no 100.0 99.9 3.498 3.500 0.002 10 0 no 0.119 0 0
1 34 LYS QB 47 no 100.0 100.0 0.118 0.118 0.000 1 0 no 0.000 0 0
1 35 GLN QG 12 no 95.0 98.9 0.786 0.795 0.008 8 0 no 0.135 0 0
1 36 LEU QB 14 no 100.0 99.9 0.287 0.287 0.000 7 0 no 0.033 0 0
1 36 LEU QD 2 no 100.0 99.3 9.372 9.434 0.062 27 6 no 0.178 0 0
1 38 ASP QB 19 no 100.0 100.0 0.037 0.037 0.000 5 0 no 0.000 0 0
1 40 GLN QB 27 no 100.0 91.2 0.115 0.126 0.011 4 0 no 0.157 0 0
1 42 ASN QB 16 no 90.0 95.3 0.776 0.814 0.038 6 0 no 0.179 0 0
1 43 LEU QB 11 no 100.0 69.5 0.034 0.049 0.015 9 1 no 0.198 0 0
1 43 LEU QD 1 no 100.0 99.3 10.911 10.991 0.080 38 6 no 0.165 0 0
1 45 LYS QB 26 no 90.0 99.3 0.675 0.680 0.005 4 0 no 0.121 0 0
1 46 ASN QB 7 no 100.0 90.1 0.376 0.417 0.041 11 4 no 0.204 0 0
1 47 PRO QB 32 no 100.0 100.0 0.084 0.084 0.000 3 0 no 0.000 0 0
1 47 PRO QD 8 no 100.0 99.3 1.418 1.429 0.011 10 0 no 0.105 0 0
1 48 SER QB 25 no 100.0 92.0 0.890 0.968 0.078 4 0 no 0.226 0 0
1 49 ASP QB 6 no 100.0 34.7 0.047 0.137 0.089 13 4 no 0.310 0 0
1 50 PRO QB 41 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.095 0 0
1 50 PRO QD 31 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 50 PRO QG 30 no 100.0 100.0 2.113 2.113 0.000 3 0 no 0.027 0 0
1 53 LEU QB 40 no 100.0 100.0 0.125 0.125 0.000 2 0 no 0.000 0 0
1 53 LEU QD 4 no 100.0 99.7 24.418 24.491 0.073 14 5 no 0.198 0 0
1 55 ASN QB 24 no 100.0 98.3 1.411 1.436 0.025 4 0 no 0.156 0 0
1 56 TYR QB 3 no 100.0 89.2 0.199 0.223 0.024 18 4 no 0.193 0 0
1 57 GLN QB 39 no 100.0 100.0 0.955 0.955 0.000 2 0 no 0.000 0 0
1 57 GLN QG 28 no 100.0 100.0 1.649 1.649 0.000 4 2 no 0.000 0 0
1 58 MET QB 23 no 100.0 100.0 0.117 0.117 0.000 4 0 no 0.000 0 0
1 58 MET QG 38 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.079 0 0
1 59 ILE QG 46 no 100.0 99.8 0.626 0.628 0.002 1 0 no 0.065 0 0
1 60 MET QB 13 no 100.0 99.5 0.627 0.630 0.003 8 4 no 0.065 0 0
1 61 SER QB 37 no 65.0 100.0 0.546 0.546 0.000 2 0 no 0.000 0 0
1 63 TYR QB 5 no 100.0 98.8 1.658 1.677 0.019 14 6 no 0.180 0 0
1 64 ASN QB 22 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 65 LEU QB 18 no 100.0 100.0 0.119 0.119 0.000 5 0 no 0.000 0 0
1 68 ASN QB 36 no 10.0 100.0 0.075 0.075 0.000 2 0 no 0.000 0 0
1 70 GLN QB 21 no 100.0 100.0 0.119 0.119 0.000 4 0 no 0.020 0 0
1 71 SER QB 35 no 90.0 100.0 0.776 0.776 0.000 2 0 no 0.000 0 0
1 72 SER QB 34 no 60.0 100.0 0.525 0.525 0.000 2 0 no 0.000 0 0
1 74 VAL QG 20 no 100.0 96.9 0.909 0.938 0.029 4 0 no 0.222 0 0
stop_
save_
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