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 |
|
|
606609 |
5kp0   |
30127 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_5kp0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 44
_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 0.563
_Stereo_assign_list.Total_e_high_states 436.394
_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 5 VAL QG 29 no 0.0 0.0 0.000 0.007 0.007 20 4 no 0.148 0 0
1 7 PHE QB 36 no 100.0 99.9 2.649 2.651 0.002 12 0 no 0.131 0 0
1 9 ASN QD 28 no 100.0 100.0 4.452 4.454 0.001 20 4 no 0.109 0 0
1 11 TRP QB 33 no 100.0 100.0 0.402 0.402 0.000 14 4 no 0.000 0 0
1 12 GLN QE 44 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.078 0 0
1 16 LEU QD 14 no 100.0 100.0 14.948 14.950 0.002 40 8 no 0.078 0 0
1 17 LEU QD 8 no 100.0 100.0 29.680 29.684 0.005 52 12 no 0.096 0 0
1 19 GLN QE 43 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 21 LEU QD 15 no 100.0 0.0 0.000 0.000 0.000 36 16 no 0.065 0 0
1 22 LEU QD 12 no 100.0 100.0 34.498 34.507 0.008 46 22 no 0.110 0 0
1 24 LEU QD 18 no 100.0 99.9 19.775 19.791 0.016 34 12 no 0.175 0 0
1 26 GLN QE 37 no 100.0 0.0 0.000 0.023 0.023 12 12 no 0.197 0 0
1 30 TRP QB 21 no 100.0 100.0 2.606 2.606 0.000 26 10 no 0.025 0 0
1 32 LEU QD 31 no 100.0 99.3 2.253 2.270 0.016 18 10 no 0.170 0 0
1 33 LEU QD 20 no 90.0 96.9 0.489 0.505 0.016 32 12 no 0.210 0 0
1 34 LEU QD 39 no 35.0 100.0 0.010 0.010 0.000 6 0 no 0.000 0 0
1 36 GLN QE 30 no 100.0 99.7 7.053 7.072 0.019 18 10 no 0.170 0 0
1 38 VAL QG 35 no 100.0 0.0 0.000 0.000 0.000 12 0 no 0.015 0 0
1 40 TYR QB 16 no 100.0 100.0 1.540 1.540 0.000 36 18 no 0.061 0 0
1 41 LEU QD 4 no 100.0 100.0 14.235 14.238 0.002 62 16 no 0.110 0 0
1 47 VAL QG 19 no 100.0 0.0 0.000 0.034 0.034 32 0 no 0.206 0 0
1 64 VAL QG 7 no 100.0 0.0 0.000 0.000 0.000 52 4 no 0.044 0 0
1 67 TYR QB 34 no 100.0 99.9 0.818 0.818 0.000 12 0 no 0.058 0 0
1 72 LEU QD 9 no 100.0 99.8 15.530 15.555 0.024 48 6 no 0.196 0 0
1 77 LEU QD 22 no 100.0 98.6 1.627 1.650 0.023 26 16 no 0.197 0 0
1 78 LEU QD 2 no 100.0 99.9 71.954 71.990 0.036 76 34 no 0.210 0 0
1 81 LEU QD 11 no 100.0 99.9 13.459 13.479 0.020 46 8 no 0.162 0 0
1 82 LEU QD 3 no 100.0 99.9 43.281 43.327 0.045 68 36 no 0.238 0 0
1 86 LEU QD 13 no 100.0 99.9 27.899 27.924 0.025 42 20 no 0.167 0 0
1 89 LEU QD 17 no 100.0 100.0 24.313 24.318 0.005 34 12 no 0.123 0 0
1 92 LEU QD 32 no 100.0 98.5 1.923 1.953 0.030 16 4 no 0.149 0 0
1 96 VAL QG 38 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.077 0 0
1 98 PHE QB 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 105 LEU QD 41 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.056 0 0
1 106 VAL QG 27 no 100.0 0.0 0.000 0.000 0.000 20 0 no 0.028 0 0
1 120 LEU QD 5 no 100.0 99.9 30.193 30.210 0.018 62 24 no 0.156 0 0
1 123 TRP QB 25 no 100.0 99.8 1.139 1.141 0.002 22 18 no 0.110 0 0
1 124 LEU QD 6 no 100.0 99.7 20.411 20.479 0.068 62 30 no 0.184 0 0
1 127 LEU QD 1 no 100.0 99.9 30.503 30.527 0.024 88 32 no 0.210 0 0
1 130 PHE QB 40 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 134 MET QG 24 no 100.0 99.7 3.518 3.528 0.010 22 6 no 0.305 0 0
1 136 LEU QD 26 no 100.0 99.9 2.757 2.759 0.001 20 0 no 0.072 0 0
1 137 LEU QD 10 no 100.0 99.4 11.915 11.982 0.067 46 4 no 0.241 0 0
1 140 VAL QG 23 no 100.0 0.0 0.000 0.005 0.005 24 4 no 0.168 0 0
stop_
save_
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