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 |
|
|
556145 |
2m38   |
17934 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m38
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 45
_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 0.357
_Stereo_assign_list.Total_e_high_states 47.729
_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 17 GLN QG 34 no 20.0 14.5 0.001 0.007 0.006 2 0 no 0.237 0 0
1 18 SER QB 45 no 65.0 98.1 0.255 0.260 0.005 1 0 no 0.223 0 0
1 19 CYS QB 33 no 45.0 92.7 0.278 0.300 0.022 2 0 no 0.265 0 0
1 21 TYR QB 10 no 85.0 99.9 0.595 0.595 0.000 5 1 no 0.051 0 0
1 26 LEU QB 20 no 100.0 100.0 0.631 0.631 0.000 3 0 no 0.000 0 0
1 26 LEU QD 2 no 100.0 99.5 9.578 9.624 0.045 15 5 no 0.325 0 0
1 27 GLY QA 32 no 100.0 98.9 0.072 0.073 0.001 2 0 no 0.104 0 0
1 28 SER QB 44 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 29 MET QB 31 no 85.0 100.0 0.942 0.942 0.000 2 0 no 0.000 0 0
1 29 MET QG 9 no 85.0 99.8 0.487 0.489 0.001 5 0 no 0.103 0 0
1 30 LEU QD 14 no 35.0 98.7 0.277 0.281 0.004 4 3 no 0.167 0 0
1 34 LEU QB 43 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.023 0 0
1 34 LEU QD 8 no 45.0 99.0 1.038 1.048 0.010 5 0 no 0.302 0 0
1 44 CYS QB 42 no 35.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 47 MET QG 30 no 55.0 98.9 0.215 0.217 0.002 2 0 no 0.150 0 0
1 51 CYS QB 24 no 45.0 98.0 0.130 0.132 0.003 3 3 no 0.147 0 0
1 61 VAL QG 13 no 100.0 99.7 3.063 3.072 0.009 4 0 no 0.206 0 0
1 66 LEU QB 19 no 25.0 90.0 0.074 0.083 0.008 3 0 no 0.190 0 0
1 66 LEU QD 3 no 100.0 98.5 4.645 4.713 0.068 14 3 no 0.436 0 0
1 67 SER QB 18 no 40.0 19.6 0.016 0.080 0.065 3 0 no 0.356 0 0
1 68 VAL QG 4 no 100.0 99.8 2.078 2.082 0.004 10 2 no 0.113 0 0
1 72 GLY QA 29 no 50.0 100.0 0.275 0.275 0.000 2 0 no 0.017 0 0
1 73 VAL QG 5 no 65.0 82.2 0.111 0.135 0.024 9 0 no 0.227 0 0
1 75 PHE QB 11 no 70.0 98.1 0.804 0.820 0.015 5 2 no 0.201 0 0
1 82 ASN QB 41 no 100.0 99.1 2.362 2.384 0.022 1 0 no 0.268 0 0
1 87 HIS QB 28 no 65.0 96.2 0.248 0.258 0.010 2 0 no 0.276 0 0
1 94 CYS QB 7 no 40.0 91.8 0.077 0.084 0.007 5 0 no 0.287 0 0
1 97 GLN QB 17 no 100.0 100.0 0.925 0.925 0.000 3 0 no 0.066 0 0
1 97 GLN QG 27 no 60.0 98.6 0.303 0.308 0.004 2 0 no 0.220 0 0
1 99 PRO QB 40 no 100.0 99.8 0.981 0.983 0.002 1 0 no 0.122 0 0
1 103 SER QB 22 no 85.0 99.1 0.798 0.805 0.007 3 1 no 0.250 0 0
1 105 PHE QB 12 no 30.0 100.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 107 TYR QB 16 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.048 0 0
1 116 HIS QB 23 no 35.0 96.2 0.022 0.023 0.001 3 3 no 0.067 0 0
1 121 VAL QG 1 no 100.0 100.0 7.093 7.095 0.002 18 3 no 0.068 0 0
1 122 PHE QB 35 no 20.0 100.0 0.001 0.001 0.000 2 1 no 0.000 0 0
1 127 VAL QG 21 no 100.0 99.7 0.543 0.545 0.002 3 1 no 0.185 0 0
1 128 ASN QB 39 no 100.0 100.0 0.465 0.465 0.000 1 0 no 0.000 0 0
1 129 LEU QB 38 no 100.0 100.0 0.000 0.000 0.000 1 0 no 0.032 0 0
1 129 LEU QD 26 no 40.0 99.6 0.053 0.053 0.000 2 0 no 0.047 0 0
1 135 LEU QB 25 no 100.0 99.7 0.457 0.459 0.002 2 0 no 0.174 0 0
1 135 LEU QD 37 no 95.0 99.4 0.800 0.805 0.005 1 0 no 0.229 0 0
1 137 LEU QB 15 no 100.0 100.0 0.000 0.000 0.000 3 0 no 0.039 0 0
1 137 LEU QD 6 no 100.0 100.0 2.543 2.544 0.001 8 2 no 0.088 0 0
1 143 VAL QG 36 no 100.0 100.0 4.131 4.131 0.000 1 0 no 0.065 0 0
stop_
save_
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