NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
|
|
634949 |
6iyn   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_6iyn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 93
_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 0.046
_Stereo_assign_list.Total_e_high_states 100.534
_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 GLN QB 56 no 0.0 0.0 0.000 0.001 0.001 6 0 no 0.092 0 0
1 3 LEU QD 4 no 100.0 99.9 9.622 9.632 0.010 28 2 no 0.295 0 0
1 4 GLN QB 35 no 40.0 99.7 0.050 0.051 0.000 10 0 no 0.055 0 0
1 4 GLN QE 93 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.008 0 0
1 5 LEU QB 60 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 5 LEU QD 6 no 100.0 100.0 8.481 8.482 0.001 23 2 no 0.074 0 0
1 6 VAL QG 8 no 100.0 100.0 1.933 1.933 0.000 23 6 no 0.040 0 0
1 9 GLY QA 65 no 50.0 100.0 0.025 0.025 0.000 5 0 no 0.000 0 0
1 10 GLY QA 47 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.071 0 0
1 11 GLY QA 51 no 75.0 100.0 0.039 0.039 0.000 7 1 no 0.000 0 0
1 12 LEU QB 38 no 100.0 100.0 0.041 0.041 0.000 10 2 no 0.000 0 0
1 12 LEU QD 34 no 100.0 99.9 2.763 2.765 0.002 11 3 no 0.145 0 0
1 14 GLN QB 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 14 GLN QE 91 no 55.0 100.0 0.349 0.349 0.000 2 0 no 0.040 0 0
1 16 GLY QA 90 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 17 GLY QA 29 no 95.0 100.0 0.413 0.413 0.000 12 3 no 0.000 0 0
1 18 SER QB 27 no 100.0 100.0 0.553 0.553 0.000 12 1 no 0.072 0 0
1 20 ARG QG 89 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 21 LEU QB 17 no 100.0 100.0 1.396 1.397 0.001 16 0 no 0.065 0 0
1 22 SER QB 41 no 10.0 100.0 0.044 0.044 0.000 9 0 no 0.000 0 0
1 23 CYS QB 9 no 100.0 100.0 0.783 0.783 0.000 23 7 no 0.052 0 0
1 30 PHE QB 74 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.230 0 0
1 31 SER QB 88 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 32 SER QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 33 TYR QB 72 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 36 GLY QA 23 no 100.0 99.8 0.791 0.792 0.002 15 2 no 0.101 0 0
1 37 TRP QB 14 no 100.0 98.7 0.078 0.079 0.001 18 2 no 0.092 0 0
1 38 PHE QB 37 no 80.0 99.5 0.095 0.095 0.001 10 1 no 0.082 0 0
1 40 GLN QB 18 no 100.0 100.0 2.344 2.344 0.001 16 3 no 0.062 0 0
1 40 GLN QE 33 no 100.0 99.7 0.892 0.894 0.003 11 3 no 0.097 0 0
1 42 PRO QD 50 no 100.0 100.0 1.459 1.459 0.000 7 1 no 0.047 0 0
1 42 PRO QG 55 no 100.0 99.9 2.156 2.157 0.002 6 0 no 0.101 0 0
1 43 GLY QA 87 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 44 LYS QB 42 no 100.0 99.9 0.338 0.338 0.000 9 1 no 0.046 0 0
1 45 GLU QG 71 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 GLU QG 15 no 90.0 100.0 0.166 0.166 0.000 18 3 no 0.011 0 0
1 48 PHE QB 36 no 5.0 30.6 0.000 0.001 0.001 10 1 no 0.085 0 0
1 49 VAL QG 5 no 100.0 100.0 10.796 10.798 0.002 27 8 no 0.195 0 0
1 51 VAL QG 13 no 100.0 100.0 1.841 1.841 0.000 19 3 no 0.034 0 0
1 52 VAL QG 12 no 100.0 100.0 4.778 4.778 0.001 21 7 no 0.068 0 0
1 53 ASN QB 67 no 15.0 99.9 0.083 0.083 0.000 5 3 no 0.045 0 0
1 54 TRP QB 40 no 100.0 100.0 0.859 0.859 0.000 9 0 no 0.048 0 0
1 55 SER QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 56 GLY QA 43 no 100.0 99.7 0.225 0.226 0.001 9 3 no 0.075 0 0
1 57 ARG QB 69 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 58 ARG QB 32 no 45.0 99.7 0.107 0.107 0.000 11 3 no 0.046 0 0
1 61 TYR QB 22 no 40.0 100.0 0.031 0.031 0.000 15 2 no 0.000 0 0
1 64 SER QB 63 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 65 VAL QG 1 no 100.0 100.0 7.485 7.486 0.001 37 10 no 0.059 0 0
1 67 GLY QA 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 68 ARG QB 21 no 80.0 100.0 0.080 0.080 0.000 15 2 no 0.000 0 0
1 68 ARG QG 20 no 100.0 99.7 0.848 0.850 0.002 15 2 no 0.111 0 0
1 71 ILE QG 44 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.054 0 0
1 72 SER QB 66 no 100.0 0.0 0.000 0.000 0.000 5 2 no 0.069 0 0
1 73 ARG QB 46 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.000 0 0
1 73 ARG QD 39 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.052 0 0
1 73 ARG QG 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.080 0 0
1 74 ASP QB 24 no 100.0 99.9 0.759 0.760 0.001 14 2 no 0.121 0 0
1 75 ASN QB 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 75 ASN QD 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.094 0 0
1 77 LYS QB 28 no 40.0 100.0 0.220 0.220 0.000 12 2 no 0.000 0 0
1 77 LYS QG 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 78 ASN QB 54 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.086 0 0
1 78 ASN QD 64 no 100.0 99.8 0.256 0.257 0.000 5 0 no 0.072 0 0
1 80 VAL QG 2 no 100.0 100.0 10.930 10.931 0.001 34 8 no 0.069 0 0
1 81 TYR QB 49 no 95.0 99.9 0.036 0.036 0.000 7 1 no 0.026 0 0
1 83 GLN QB 45 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.005 0 0
1 83 GLN QE 59 no 50.0 100.0 0.003 0.003 0.000 6 2 no 0.000 0 0
1 84 MET QB 19 no 100.0 99.8 1.333 1.336 0.003 15 0 no 0.132 0 0
1 85 ASN QB 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 86 SER QB 58 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 87 LEU QB 30 no 100.0 100.0 0.061 0.061 0.000 11 1 no 0.000 0 0
1 88 LYS QB 16 no 100.0 99.9 0.465 0.465 0.001 17 4 no 0.111 0 0
1 89 PRO QB 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.022 0 0
1 89 PRO QD 25 no 95.0 100.0 0.367 0.367 0.000 13 6 no 0.004 0 0
1 89 PRO QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 90 GLU QB 48 no 100.0 0.0 0.000 0.000 0.000 7 0 no 0.000 0 0
1 91 ASP QB 31 no 85.0 99.5 0.015 0.015 0.000 11 2 no 0.039 0 0
1 94 VAL QG 10 no 100.0 100.0 7.037 7.037 0.000 21 4 no 0.021 0 0
1 95 TYR QB 57 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.095 0 0
1 96 ASN QB 92 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 97 CYS QB 62 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 110 PRO QB 53 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.032 0 0
1 111 ASP QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 112 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.042 0 0
1 113 TRP QB 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 114 GLY QA 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 115 GLN QE 61 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 116 GLY QA 11 no 100.0 100.0 0.519 0.519 0.000 21 5 no 0.024 0 0
1 118 GLN QE 26 no 45.0 95.5 0.033 0.035 0.002 12 0 no 0.163 0 0
1 119 VAL QG 7 no 100.0 100.0 8.948 8.949 0.001 23 5 no 0.095 0 0
1 121 VAL QG 3 no 100.0 100.0 7.563 7.563 0.000 32 5 no 0.039 0 0
1 122 SER QB 52 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
stop_
save_
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