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 |
|
|
581035 |
4uzm   |
25210 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_4uzm
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 58
_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 0.086
_Stereo_assign_list.Total_e_high_states 83.592
_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 PHE QB 30 no 100.0 100.0 0.208 0.208 0.000 18 4 no 0.000 0 0
1 7 GLN QE 58 no 30.0 100.0 0.027 0.027 0.000 6 0 no 0.000 0 0
1 11 LEU QB 19 no 100.0 99.8 0.271 0.271 0.001 21 7 no 0.039 0 0
1 11 LEU QD 11 no 100.0 100.0 3.867 3.868 0.001 26 5 no 0.048 0 0
1 13 PRO QD 51 no 100.0 100.0 0.480 0.480 0.000 10 0 no 0.009 0 0
1 21 ASN QD 49 no 35.0 99.8 0.288 0.289 0.000 11 0 no 0.052 0 0
1 22 TYR QB 14 no 100.0 100.0 0.319 0.319 0.000 23 6 no 0.000 0 0
1 23 LEU QB 43 no 100.0 100.0 1.598 1.598 0.000 14 0 no 0.012 0 0
1 26 LEU QB 29 no 100.0 100.0 0.002 0.002 0.000 18 4 no 0.067 0 0
1 26 LEU QD 10 no 100.0 100.0 4.893 4.893 0.000 26 5 no 0.024 0 0
1 28 GLN QE 55 no 100.0 100.0 0.000 0.000 0.000 7 0 no 0.013 0 0
1 30 LEU QD 48 no 55.0 100.0 1.017 1.017 0.000 11 0 no 0.001 0 0
1 31 GLN QE 57 no 70.0 100.0 0.507 0.507 0.000 6 0 no 0.000 0 0
1 45 LEU QD 6 no 65.0 99.3 0.158 0.159 0.001 36 6 no 0.073 0 0
1 48 ASN QB 28 no 100.0 98.9 0.051 0.051 0.001 18 4 no 0.044 0 0
1 48 ASN QD 21 no 100.0 100.0 2.844 2.844 0.000 20 4 no 0.021 0 0
1 52 ASN QB 24 no 100.0 99.9 0.685 0.686 0.000 20 8 no 0.039 0 0
1 52 ASN QD 53 no 100.0 99.9 3.445 3.448 0.003 9 4 no 0.063 0 0
1 53 ASN QB 35 no 100.0 99.9 1.234 1.235 0.001 17 4 no 0.053 0 0
1 53 ASN QD 46 no 100.0 100.0 0.000 0.000 0.000 12 4 no 0.035 0 0
1 55 MET QB 34 no 100.0 99.9 0.958 0.959 0.001 17 2 no 0.044 0 0
1 56 MET QB 41 no 100.0 100.0 2.291 2.292 0.000 15 0 no 0.026 0 0
1 57 LEU QD 1 no 100.0 100.0 7.408 7.410 0.002 54 10 no 0.050 0 0
1 59 HIS QB 23 no 100.0 99.7 2.612 2.619 0.007 20 7 no 0.083 0 0
1 64 TYR QB 25 no 100.0 100.0 1.230 1.231 0.000 19 1 no 0.027 0 0
1 72 ASN QD 56 no 15.0 80.8 0.002 0.003 0.001 6 0 no 0.079 0 0
1 74 TRP QB 38 no 100.0 99.5 0.175 0.176 0.001 16 0 no 0.096 0 0
1 75 ARG QB 39 no 100.0 99.9 0.586 0.587 0.000 16 1 no 0.054 0 0
1 76 TYR QB 18 no 100.0 100.0 0.027 0.027 0.000 21 5 no 0.000 0 0
1 77 TYR QB 15 no 100.0 100.0 4.121 4.122 0.001 22 0 no 0.035 0 0
1 78 LEU QB 36 no 100.0 100.0 0.403 0.403 0.000 17 5 no 0.000 0 0
1 78 LEU QD 4 no 100.0 99.9 1.006 1.007 0.001 44 12 no 0.059 0 0
1 84 HIS QB 20 no 100.0 99.3 0.533 0.536 0.004 21 8 no 0.079 0 0
1 85 LEU QB 37 no 100.0 100.0 0.000 0.000 0.000 17 6 no 0.007 0 0
1 85 LEU QD 3 no 100.0 99.9 6.327 6.335 0.008 46 12 no 0.113 0 0
1 86 PRO QB 12 no 100.0 99.8 3.824 3.832 0.008 26 11 no 0.095 0 0
1 87 PRO QB 54 no 100.0 84.3 0.003 0.003 0.000 8 1 no 0.056 0 0
1 87 PRO QD 17 no 100.0 99.9 1.543 1.545 0.002 21 5 no 0.064 0 0
1 87 PRO QG 50 no 100.0 0.0 0.000 0.000 0.000 11 2 no 0.018 0 0
1 88 PHE QB 44 no 100.0 100.0 0.002 0.002 0.000 14 1 no 0.075 0 0
1 89 TRP QB 9 no 100.0 99.0 0.670 0.677 0.006 30 12 no 0.086 0 0
1 91 GLN QE 52 no 100.0 100.0 0.000 0.000 0.000 10 1 no 0.001 0 0
1 92 TYR QB 13 no 100.0 0.0 0.000 0.000 0.000 24 7 no 0.036 0 0
1 94 ASN QD 32 no 100.0 99.9 0.534 0.535 0.001 18 6 no 0.037 0 0
1 97 ASN QB 22 no 100.0 99.9 3.250 3.252 0.002 20 7 no 0.056 0 0
1 97 ASN QD 16 no 100.0 100.0 0.707 0.707 0.000 22 7 no 0.017 0 0
1 100 GLU QB 45 no 100.0 99.4 0.582 0.586 0.004 13 0 no 0.082 0 0
1 101 LEU QD 2 no 100.0 99.9 2.240 2.242 0.001 52 4 no 0.060 0 0
1 103 HIS QB 47 no 100.0 100.0 1.042 1.042 0.000 11 0 no 0.033 0 0
1 109 LEU QB 31 no 75.0 97.5 0.091 0.094 0.002 18 5 no 0.079 0 0
1 109 LEU QD 8 no 100.0 94.8 0.220 0.232 0.012 32 10 no 0.096 0 0
1 113 LEU QB 26 no 100.0 100.0 2.884 2.884 0.000 19 5 no 0.005 0 0
1 113 LEU QD 7 no 100.0 99.9 5.140 5.143 0.003 36 13 no 0.069 0 0
1 114 ASN QD 27 no 50.0 99.1 0.095 0.096 0.001 19 7 no 0.037 0 0
1 116 HIS QB 33 no 100.0 100.0 1.602 1.602 0.000 17 0 no 0.023 0 0
1 118 LEU QB 42 no 100.0 99.8 0.999 1.001 0.002 15 5 no 0.065 0 0
1 118 LEU QD 5 no 100.0 100.0 7.493 7.495 0.002 37 9 no 0.052 0 0
1 119 GLN QE 40 no 100.0 99.7 1.010 1.013 0.003 15 0 no 0.088 0 0
stop_
save_
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