NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
377560 |
1gb1   |
cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1gb1
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 55
_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 60
_Stereo_assign_list.Total_e_low_states 0.444
_Stereo_assign_list.Total_e_high_states 328.232
_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 TYR QB 7 no 100.0 99.4 4.892 4.921 0.029 16 5 no 0.202 0 0
1 3 TYR QD 18 no 100.0 100.0 41.706 41.707 0.001 10 5 no 0.053 0 0
1 3 TYR QE 47 no 100.0 100.0 4.510 4.510 0.000 3 1 no 0.000 0 0
1 4 LYS QB 16 no 100.0 93.3 0.203 0.218 0.015 10 0 no 0.205 0 0
1 5 LEU QB 6 no 100.0 99.8 6.132 6.145 0.014 17 5 no 0.191 0 0
1 5 LEU QD 2 no 100.0 100.0 1.277 1.277 0.000 35 10 no 0.000 0 0
1 6 ILE QG 34 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.120 0 0
1 7 LEU QB 35 no 100.0 100.0 0.591 0.591 0.000 6 1 no 0.000 0 0
1 7 LEU QD 5 no 100.0 100.0 0.225 0.225 0.000 19 9 no 0.000 0 0
1 8 ASN QB 38 no 100.0 88.4 0.318 0.360 0.042 6 2 no 0.173 0 0
1 8 ASN QD 19 no 100.0 99.1 3.120 3.148 0.029 9 2 no 0.173 0 0
1 9 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 12 LEU QB 44 no 100.0 100.0 0.100 0.100 0.000 4 0 no 0.016 0 0
1 12 LEU QD 23 no 100.0 100.0 1.651 1.651 0.000 8 4 no 0.000 0 0
1 13 LYS QB 32 no 100.0 99.8 0.965 0.967 0.002 6 0 no 0.108 0 0
1 14 GLY QA 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 19 GLU QG 52 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 VAL QG 55 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 22 ASP QB 39 no 100.0 100.0 0.175 0.175 0.000 5 0 no 0.034 0 0
1 27 GLU QB 31 no 100.0 99.8 2.705 2.710 0.005 6 0 no 0.107 0 0
1 27 GLU QG 21 no 100.0 100.0 0.387 0.387 0.000 8 1 no 0.004 0 0
1 29 VAL QG 9 no 100.0 100.0 0.109 0.109 0.000 14 3 no 0.000 0 0
1 30 PHE QB 14 no 100.0 99.7 1.696 1.701 0.005 11 7 no 0.086 0 0
1 30 PHE QD 29 no 100.0 100.0 10.505 10.510 0.004 7 4 no 0.086 0 0
1 30 PHE QE 8 no 100.0 100.0 24.099 24.103 0.004 15 5 no 0.077 0 0
1 31 LYS QB 15 no 100.0 99.9 3.335 3.338 0.004 10 0 no 0.104 0 0
1 31 LYS QG 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 GLN QB 30 no 100.0 99.9 0.215 0.215 0.000 6 0 no 0.045 0 0
1 32 GLN QE 54 no 3.3 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 33 TYR QB 46 no 100.0 99.9 1.883 1.885 0.002 4 2 no 0.067 0 0
1 33 TYR QD 12 no 100.0 100.0 29.569 29.569 0.000 14 7 no 0.000 0 0
1 33 TYR QE 45 no 100.0 100.0 8.872 8.873 0.001 4 2 no 0.051 0 0
1 35 ASN QB 50 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.039 0 0
1 35 ASN QD 49 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 ASP QB 27 no 100.0 100.0 3.081 3.081 0.000 7 1 no 0.036 0 0
1 37 ASN QB 11 no 100.0 100.0 2.868 2.868 0.000 14 7 no 0.030 0 0
1 37 ASN QD 24 no 100.0 100.0 0.866 0.866 0.000 8 6 no 0.004 0 0
1 38 GLY QA 42 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 39 VAL QG 3 no 100.0 100.0 1.694 1.694 0.000 25 2 no 0.000 0 0
1 40 ASP QB 41 no 100.0 100.0 0.952 0.952 0.000 4 0 no 0.024 0 0
1 41 GLY QA 28 no 100.0 100.0 0.576 0.576 0.000 7 2 no 0.000 0 0
1 42 GLU QB 26 no 100.0 99.0 2.480 2.505 0.024 7 0 no 0.200 0 0
1 43 TRP QB 25 no 100.0 99.8 3.339 3.346 0.007 7 0 no 0.098 0 0
1 45 TYR QB 17 no 100.0 98.2 4.503 4.584 0.081 10 3 no 0.306 0 0
1 45 TYR QD 40 no 100.0 99.8 11.489 11.518 0.028 5 5 no 0.185 0 0
1 45 TYR QE 10 no 100.0 100.0 72.241 72.244 0.003 14 7 no 0.066 0 0
1 46 ASP QB 13 no 100.0 99.9 1.499 1.501 0.002 11 1 no 0.079 0 0
1 47 ASP QB 37 no 100.0 100.0 1.893 1.893 0.000 6 2 no 0.028 0 0
1 50 LYS QB 22 no 100.0 100.0 2.417 2.417 0.001 8 2 no 0.047 0 0
1 52 PHE QB 36 no 100.0 100.0 3.150 3.150 0.000 6 2 no 0.001 0 0
1 52 PHE QD 4 no 100.0 99.9 53.195 53.250 0.055 23 10 no 0.185 0 0
1 52 PHE QE 20 no 100.0 99.3 11.003 11.084 0.082 9 4 no 0.306 0 0
1 54 VAL QG 1 no 100.0 100.0 1.303 1.303 0.000 40 10 no 0.000 0 0
1 56 GLU QB 48 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.084 0 0
stop_
save_
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