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 |
|
|
503455 |
1x64   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1x64
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 85
_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 0.101
_Stereo_assign_list.Total_e_high_states 356.074
_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 8 VAL QG 84 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 11 PRO QD 75 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 12 VAL QG 74 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 15 VAL QG 83 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 24 ARG QB 73 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 24 ARG QG 82 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 25 MET QB 72 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.116 0 0
1 25 MET QG 33 no 100.0 100.0 1.930 1.930 0.000 15 5 no 0.021 0 0
1 26 PRO QB 23 no 100.0 99.9 0.895 0.896 0.001 20 8 no 0.054 0 0
1 26 PRO QG 21 no 100.0 100.0 2.170 2.170 0.000 21 7 no 0.036 0 0
1 27 LEU QB 51 no 100.0 99.6 2.214 2.223 0.009 11 8 no 0.120 0 0
1 27 LEU QD 13 no 100.0 100.0 3.398 3.398 0.000 24 10 no 0.025 0 0
1 28 CYS QB 9 no 100.0 99.9 6.560 6.565 0.004 29 5 no 0.105 0 0
1 29 ASP QB 34 no 100.0 100.0 1.312 1.313 0.000 15 6 no 0.037 0 0
1 30 LYS QB 30 no 100.0 99.9 0.934 0.935 0.000 17 9 no 0.062 0 0
1 30 LYS QD 40 no 100.0 99.8 4.154 4.162 0.008 13 5 no 0.107 0 0
1 31 CYS QB 60 no 0.0 0.0 0.000 0.000 0.000 8 0 no 0.045 0 0
1 32 GLY QA 50 no 100.0 99.7 2.686 2.695 0.009 11 6 no 0.120 0 0
1 34 GLY QA 16 no 100.0 99.9 4.205 4.208 0.003 23 11 no 0.110 0 0
1 35 ILE QG 11 no 100.0 99.9 6.217 6.224 0.007 26 7 no 0.119 0 0
1 36 VAL QG 81 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 37 GLY QA 67 no 100.0 100.0 0.495 0.495 0.000 5 0 no 0.000 0 0
1 39 VAL QG 6 no 100.0 100.0 6.378 6.379 0.001 38 12 no 0.061 0 0
1 40 VAL QG 4 no 100.0 100.0 42.212 42.213 0.001 43 14 no 0.102 0 0
1 41 LYS QB 36 no 100.0 100.0 0.309 0.309 0.000 14 2 no 0.000 0 0
1 41 LYS QE 46 no 100.0 0.0 0.000 0.008 0.008 12 6 no 0.297 0 0
1 41 LYS QG 25 no 100.0 100.0 0.804 0.804 0.000 18 4 no 0.035 0 0
1 43 ARG QB 71 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.206 0 0
1 43 ARG QD 59 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.033 0 0
1 43 ARG QG 64 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.022 0 0
1 44 ASP QB 70 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 45 LYS QB 28 no 100.0 100.0 5.165 5.167 0.003 18 7 no 0.068 0 0
1 45 LYS QD 38 no 100.0 100.0 0.898 0.898 0.000 14 7 no 0.043 0 0
1 45 LYS QG 35 no 100.0 99.9 1.130 1.131 0.001 14 2 no 0.054 0 0
1 46 TYR QB 22 no 100.0 100.0 4.923 4.923 0.000 21 11 no 0.009 0 0
1 47 ARG QB 14 no 100.0 100.0 3.874 3.874 0.000 24 15 no 0.032 0 0
1 47 ARG QD 10 no 100.0 99.9 3.102 3.106 0.004 27 12 no 0.102 0 0
1 47 ARG QG 24 no 100.0 100.0 2.169 2.170 0.000 18 2 no 0.038 0 0
1 48 HIS QB 12 no 100.0 100.0 4.404 4.404 0.000 25 14 no 0.000 0 0
1 49 PRO QB 66 no 100.0 100.0 0.516 0.516 0.000 6 2 no 0.000 0 0
1 49 PRO QD 20 no 100.0 99.9 1.100 1.101 0.001 21 6 no 0.087 0 0
1 49 PRO QG 63 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.012 0 0
1 50 GLU QG 45 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.000 0 0
1 51 CYS QB 8 no 100.0 100.0 4.284 4.284 0.001 30 19 no 0.064 0 0
1 52 PHE QB 27 no 100.0 100.0 0.775 0.775 0.000 18 7 no 0.044 0 0
1 53 VAL QG 5 no 100.0 100.0 48.600 48.600 0.001 42 11 no 0.041 0 0
1 54 CYS QB 7 no 100.0 100.0 3.472 3.473 0.000 33 8 no 0.035 0 0
1 56 ASP QB 17 no 100.0 99.4 0.956 0.962 0.006 22 6 no 0.141 0 0
1 57 CYS QB 42 no 100.0 100.0 2.686 2.686 0.000 12 2 no 0.014 0 0
1 58 ASN QB 29 no 100.0 100.0 1.087 1.087 0.000 17 6 no 0.022 0 0
1 58 ASN QD 77 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.009 0 0
1 59 LEU QB 31 no 100.0 0.0 0.000 0.000 0.000 16 10 no 0.046 0 0
1 59 LEU QD 44 no 100.0 0.0 0.000 0.000 0.000 12 4 no 0.079 0 0
1 60 ASN QD 55 no 100.0 0.0 0.000 0.007 0.007 10 2 no 0.145 0 0
1 61 LEU QB 19 no 100.0 100.0 0.893 0.893 0.000 21 4 no 0.034 0 0
1 61 LEU QD 1 no 100.0 100.0 51.338 51.339 0.001 64 19 no 0.053 0 0
1 62 LYS QB 37 no 100.0 99.9 1.055 1.056 0.001 14 3 no 0.102 0 0
1 62 LYS QD 80 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 62 LYS QG 54 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.015 0 0
1 63 GLN QB 62 no 100.0 100.0 2.004 2.004 0.000 7 3 no 0.017 0 0
1 63 GLN QE 85 no 100.0 100.0 1.392 1.392 0.000 1 0 no 0.015 0 0
1 64 LYS QB 48 no 100.0 100.0 0.679 0.679 0.000 11 2 no 0.052 0 0
1 64 LYS QD 76 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.014 0 0
1 64 LYS QG 49 no 100.0 100.0 0.947 0.947 0.000 11 3 no 0.017 0 0
1 65 GLY QA 69 no 100.0 100.0 0.739 0.739 0.000 4 0 no 0.000 0 0
1 67 PHE QB 32 no 100.0 100.0 1.935 1.935 0.000 15 3 no 0.051 0 0
1 68 PHE QB 56 no 100.0 100.0 4.233 4.234 0.001 10 3 no 0.075 0 0
1 69 VAL QG 3 no 100.0 100.0 57.251 57.253 0.003 47 13 no 0.116 0 0
1 70 GLU QB 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 70 GLU QG 61 no 100.0 0.0 0.000 0.000 0.000 8 2 no 0.023 0 0
1 71 GLY QA 68 no 100.0 100.0 2.786 2.787 0.000 5 1 no 0.042 0 0
1 72 GLU QB 53 no 100.0 0.0 0.000 0.000 0.000 10 0 no 0.039 0 0
1 72 GLU QG 52 no 100.0 0.0 0.000 0.001 0.001 10 0 no 0.084 0 0
1 73 LEU QB 41 no 100.0 99.6 0.398 0.399 0.002 13 6 no 0.099 0 0
1 73 LEU QD 2 no 100.0 100.0 41.914 41.920 0.006 56 14 no 0.122 0 0
1 74 TYR QB 26 no 100.0 100.0 3.863 3.863 0.000 18 7 no 0.003 0 0
1 75 CYS QB 15 no 100.0 99.9 2.353 2.354 0.002 23 7 no 0.078 0 0
1 76 GLU QB 47 no 100.0 100.0 2.475 2.476 0.000 11 1 no 0.031 0 0
1 76 GLU QG 58 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 78 HIS QB 18 no 100.0 99.9 2.849 2.852 0.003 22 8 no 0.141 0 0
1 80 ARG QG 57 no 100.0 0.0 0.000 0.000 0.000 8 0 no 0.000 0 0
1 82 ARG QB 39 no 100.0 99.9 0.856 0.856 0.001 13 5 no 0.126 0 0
1 82 ARG QD 43 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.091 0 0
1 82 ARG QG 65 no 100.0 0.0 0.000 0.000 0.000 6 2 no 0.000 0 0
1 85 GLY QA 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
stop_
save_
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