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 |
|
|
379494 |
1hz8   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hz8
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 87
_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 30
_Stereo_assign_list.Total_e_low_states 0.513
_Stereo_assign_list.Total_e_high_states 23.515
_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 ASN QB 43 no 100.0 0.0 0.000 0.003 0.003 5 2 no 0.133 0 0
1 4 GLU QB 63 no 0.0 0.0 0.000 0.005 0.005 4 0 no 0.118 0 0
1 4 GLU QG 86 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 5 CYS QB 40 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.081 0 0
1 6 LEU QB 62 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.078 0 0
1 6 LEU QD 12 no 100.0 100.0 0.060 0.060 0.000 9 2 no 0.000 0 0
1 7 ASP QB 39 no 100.0 99.9 3.244 3.247 0.003 6 0 no 0.066 0 0
1 8 ASN QB 21 no 100.0 0.0 0.000 0.053 0.053 8 0 no 0.232 0 0
1 9 ASN QB 38 no 100.0 0.0 0.000 0.001 0.001 6 0 no 0.089 0 0
1 10 GLY QA 20 no 100.0 0.0 0.000 0.013 0.013 8 0 no 0.155 0 0
1 11 GLY QA 61 no 100.0 99.8 0.071 0.071 0.000 4 0 no 0.026 0 0
1 12 CYS QB 37 no 70.0 98.5 1.107 1.124 0.017 6 0 no 0.186 0 0
1 14 HIS QB 7 no 100.0 0.0 0.000 0.016 0.016 10 0 no 0.145 0 0
1 16 CYS QB 68 no 100.0 0.0 0.000 0.003 0.003 3 0 no 0.086 0 0
1 17 ASN QB 24 no 100.0 100.0 1.482 1.482 0.000 7 0 no 0.000 0 0
1 17 ASN QD 66 no 100.0 0.0 0.000 0.001 0.001 4 2 no 0.077 0 0
1 18 ASP QB 60 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.008 0 0
1 19 LEU QB 11 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 19 LEU QD 23 no 100.0 100.0 1.034 1.034 0.000 7 0 no 0.000 0 0
1 20 LYS QB 85 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 LYS QG 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 21 ILE QG 84 no 100.0 100.0 0.435 0.435 0.000 2 0 no 0.000 0 0
1 22 GLY QA 36 no 100.0 0.0 0.000 0.036 0.036 6 0 no 0.213 0 0
1 23 TYR QB 6 no 100.0 99.3 0.665 0.670 0.005 10 0 no 0.096 0 0
1 24 GLU QB 58 no 0.0 0.0 0.000 0.021 0.021 4 0 no 0.244 0 0
1 25 CYS QB 42 no 100.0 0.0 0.000 0.002 0.002 5 0 no 0.102 0 0
1 26 LEU QB 57 no 100.0 0.0 0.000 0.012 0.012 4 0 no 0.122 0 0
1 26 LEU QD 69 no 36.7 100.0 0.025 0.025 0.000 3 2 no 0.000 0 0
1 27 CYS QB 67 no 100.0 99.2 0.761 0.767 0.006 3 0 no 0.132 0 0
1 28 PRO QB 83 no 100.0 0.0 0.000 0.010 0.010 2 0 no 0.197 0 0
1 28 PRO QD 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 29 ASP QB 56 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.103 0 0
1 30 GLY QA 55 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.144 0 0
1 31 PHE QB 5 no 100.0 0.0 0.000 0.006 0.006 10 0 no 0.110 0 0
1 32 GLN QB 81 no 100.0 0.0 0.000 0.007 0.007 2 0 no 0.155 0 0
1 32 GLN QG 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 33 LEU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.014 0 0
1 33 LEU QD 2 no 23.3 100.0 0.197 0.197 0.000 11 0 no 0.000 0 0
1 34 VAL QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 GLN QB 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 ARG QB 54 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 38 ARG QB 35 no 100.0 0.0 0.000 0.004 0.004 6 0 no 0.126 0 0
1 39 CYS QB 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 40 GLU QB 34 no 100.0 0.0 0.000 0.003 0.003 6 0 no 0.149 0 0
1 40 GLU QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 41 ASP QB 19 no 100.0 0.0 0.000 0.005 0.005 8 0 no 0.135 0 0
1 43 ASP QB 52 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.071 0 0
1 44 GLU QB 33 no 3.3 100.0 0.006 0.006 0.000 6 0 no 0.000 0 0
1 44 GLU QG 18 no 3.3 0.0 0.000 0.013 0.013 8 0 no 0.161 0 0
1 45 CYS QB 51 no 100.0 0.0 0.000 0.003 0.003 4 0 no 0.075 0 0
1 46 GLN QB 32 no 100.0 99.6 1.409 1.415 0.006 6 0 no 0.111 0 0
1 46 GLN QG 50 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 47 ASP QB 41 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 48 PRO QD 65 no 26.7 93.1 0.001 0.001 0.000 4 2 no 0.018 0 0
1 49 ASP QB 31 no 100.0 99.6 0.351 0.352 0.001 6 0 no 0.065 0 0
1 51 CYS QB 30 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.120 0 0
1 52 SER QB 49 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.067 0 0
1 53 GLN QB 17 no 100.0 0.0 0.000 0.003 0.003 8 0 no 0.152 0 0
1 54 LEU QB 75 no 100.0 0.0 0.000 0.005 0.005 2 0 no 0.105 0 0
1 54 LEU QD 29 no 100.0 100.0 0.441 0.441 0.000 6 0 no 0.000 0 0
1 55 CYS QB 10 no 100.0 87.7 0.038 0.044 0.005 9 0 no 0.133 0 0
1 57 ASN QB 4 no 100.0 99.1 0.468 0.472 0.004 10 0 no 0.104 0 0
1 57 ASN QD 74 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 58 LEU QD 9 no 100.0 100.0 1.734 1.734 0.000 9 0 no 0.000 0 0
1 59 GLU QB 3 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.098 0 0
1 60 GLY QA 16 no 96.7 0.0 0.000 0.009 0.009 8 0 no 0.232 0 0
1 62 TYR QB 8 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 63 LYS QB 48 no 100.0 0.0 0.000 0.044 0.044 4 0 no 0.252 0 0
1 63 LYS QG 47 no 0.0 0.0 0.000 0.000 0.000 4 0 no 0.029 0 0
1 64 CYS QB 46 no 73.3 96.0 0.599 0.624 0.025 4 0 no 0.245 0 0
1 65 GLN QB 45 no 100.0 0.0 0.000 0.008 0.008 4 0 no 0.135 0 0
1 66 CYS QB 15 no 100.0 96.8 1.315 1.358 0.043 8 0 no 0.257 0 0
1 67 GLU QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 68 GLU QB 73 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.058 0 0
1 69 GLY QA 25 no 100.0 0.0 0.000 0.009 0.009 7 1 no 0.132 0 0
1 70 PHE QB 1 no 100.0 99.8 1.351 1.354 0.003 12 0 no 0.094 0 0
1 71 GLN QB 27 no 100.0 98.5 0.832 0.845 0.013 6 0 no 0.102 0 0
1 72 LEU QB 14 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.007 0 0
1 72 LEU QD 22 no 100.0 100.0 0.210 0.210 0.000 7 0 no 0.000 0 0
1 73 ASP QB 13 no 100.0 100.0 4.002 4.002 0.000 8 0 no 0.000 0 0
1 74 PRO QB 87 no 100.0 100.0 0.654 0.654 0.000 1 0 no 0.000 0 0
1 74 PRO QD 72 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 74 PRO QG 71 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.049 0 0
1 77 LYS QB 26 no 100.0 87.3 0.357 0.408 0.052 6 0 no 0.234 0 0
1 77 LYS QG 70 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 80 LYS QB 44 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 82 VAL QG 64 no 100.0 100.0 0.154 0.154 0.000 4 1 no 0.000 0 0
stop_
save_
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