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 |
|
|
531904 |
2loy   |
16833 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2loy
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 39
_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 0.170
_Stereo_assign_list.Total_e_high_states 211.853
_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 LEU QD 23 no 100.0 99.9 5.516 5.521 0.005 10 1 no 0.139 0 0
1 13 LEU QD 24 no 0.0 0.0 0.000 0.003 0.003 10 2 no 0.118 0 0
1 22 LEU QD 17 no 100.0 100.0 19.037 19.038 0.002 18 1 no 0.084 0 0
1 23 VAL QG 19 no 100.0 99.9 13.605 13.615 0.009 12 2 no 0.164 0 0
1 26 LEU QD 11 no 100.0 100.0 4.424 4.424 0.000 24 4 no 0.056 0 0
1 27 VAL QG 4 no 100.0 99.9 10.437 10.443 0.006 32 8 no 0.174 0 0
1 35 VAL QG 7 no 100.0 100.0 9.540 9.542 0.002 29 12 no 0.102 0 0
1 36 VAL QG 18 no 100.0 99.7 3.988 3.999 0.012 16 8 no 0.250 0 0
1 44 LEU QD 20 no 100.0 99.3 1.888 1.901 0.013 12 5 no 0.250 0 0
1 64 VAL QG 25 no 100.0 99.8 9.782 9.805 0.023 9 1 no 0.306 0 0
1 71 VAL QG 1 no 100.0 100.0 9.441 9.445 0.004 36 6 no 0.116 0 0
1 72 LEU QD 6 no 100.0 99.9 13.248 13.257 0.010 29 10 no 0.190 0 0
1 73 ASN QD 39 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 76 LEU QD 8 no 100.0 100.0 13.941 13.945 0.004 28 7 no 0.136 0 0
1 77 VAL QG 26 no 100.0 100.0 13.026 13.027 0.001 8 1 no 0.137 0 0
1 80 ASN QD 37 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.269 0 0
1 88 PHE QB 32 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 91 TYR QB 38 no 100.0 100.0 0.860 0.860 0.000 1 0 no 0.000 0 0
1 95 PHE QB 29 no 100.0 100.0 0.369 0.369 0.000 6 0 no 0.000 0 0
1 99 VAL QG 2 no 100.0 100.0 4.080 4.080 0.001 35 8 no 0.055 0 0
1 106 ASN QD 36 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 113 VAL QG 13 no 100.0 99.6 3.618 3.631 0.013 20 0 no 0.124 0 0
1 116 PHE QB 28 no 100.0 100.0 0.198 0.198 0.000 6 0 no 0.000 0 0
1 121 GLN QE 34 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.137 0 0
1 124 VAL QG 5 no 100.0 99.9 8.821 8.829 0.009 32 9 no 0.121 0 0
1 125 VAL QG 21 no 100.0 0.0 0.000 0.002 0.002 12 8 no 0.137 0 0
1 127 LEU QD 9 no 100.0 99.6 1.948 1.955 0.007 27 10 no 0.128 0 0
1 128 LEU QD 14 no 100.0 99.9 8.917 8.923 0.006 20 10 no 0.117 0 0
1 133 PHE QB 31 no 100.0 100.0 2.273 2.273 0.000 4 0 no 0.000 0 0
1 136 LEU QD 12 no 100.0 100.0 10.940 10.945 0.005 21 8 no 0.122 0 0
1 139 PHE QB 27 no 100.0 100.0 0.993 0.993 0.000 8 2 no 0.000 0 0
1 152 GLN QE 33 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.081 0 0
1 153 VAL QG 15 no 100.0 99.9 9.344 9.353 0.009 19 1 no 0.137 0 0
1 158 TYR QB 30 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 161 VAL QG 22 no 100.0 100.0 6.097 6.098 0.000 10 0 no 0.062 0 0
1 169 LEU QD 10 no 100.0 100.0 14.870 14.875 0.005 26 6 no 0.137 0 0
1 171 LEU QD 16 no 100.0 99.9 4.754 4.758 0.003 19 6 no 0.130 0 0
1 172 VAL QG 3 no 100.0 100.0 4.023 4.025 0.002 34 13 no 0.066 0 0
1 182 LEU QD 35 no 85.0 99.8 1.707 1.711 0.003 3 1 no 0.132 0 0
stop_
save_
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