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 |
|
|
374970 |
1esk   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1esk
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 61
_Stereo_assign_list.Swap_count 5
_Stereo_assign_list.Swap_percentage 8.2
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 9
_Stereo_assign_list.Total_e_low_states 2.753
_Stereo_assign_list.Total_e_high_states 8.957
_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 1 ASN QB 61 no 0.0 0.0 0.000 0.051 0.051 2 0 no 0.342 0 0
1 1 ASN QD 60 no 100.0 0.0 0.000 0.034 0.034 2 0 no 0.262 0 0
1 2 VAL QG 4 yes 88.9 83.8 3.239 3.868 0.628 13 4 yes 1.842 2 2
1 3 LYS QB 8 no 77.8 1.5 0.021 1.431 1.411 11 7 no 0.373 0 0
1 3 LYS QG 10 no 100.0 0.0 0.000 0.016 0.016 10 4 no 0.156 0 0
1 4 CYS QB 2 yes 100.0 93.8 0.210 0.224 0.014 14 0 no 0.112 0 0
1 5 PHE QB 31 no 0.0 0.0 0.000 0.003 0.003 6 0 no 0.088 0 0
1 6 ASN QB 24 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.133 0 0
1 6 ASN QD 7 no 88.9 0.0 0.000 0.020 0.020 12 4 no 0.131 0 0
1 7 CYS QB 43 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.002 0 0
1 8 GLY QA 13 yes 100.0 98.4 1.260 1.281 0.021 9 7 no 0.213 0 0
1 9 LYS QB 42 no 88.9 0.0 0.000 0.034 0.034 4 0 no 0.397 0 0
1 9 LYS QD 59 no 0.0 0.0 0.000 0.002 0.002 2 0 no 0.087 0 0
1 9 LYS QG 30 no 88.9 88.0 0.187 0.213 0.025 6 0 no 0.247 0 0
1 10 GLU QB 23 yes 100.0 93.3 0.346 0.371 0.025 8 4 no 0.373 0 0
1 10 GLU QG 29 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.120 0 0
1 11 GLY QA 33 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 12 HIS QB 22 no 100.0 71.8 0.128 0.178 0.050 8 4 no 0.212 0 0
1 15 ARG QB 58 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 15 ARG QG 34 no 100.0 0.0 0.000 0.003 0.003 5 0 no 0.097 0 0
1 16 ASN QB 28 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 16 ASN QD 32 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 17 CYS QB 1 yes 100.0 76.6 0.129 0.169 0.039 18 8 no 0.182 0 0
1 18 ARG QB 57 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.043 0 0
1 18 ARG QG 16 no 0.0 0.0 0.000 0.016 0.016 8 0 no 0.124 0 0
1 20 PRO QB 56 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.072 0 0
1 20 PRO QD 41 no 100.0 0.0 0.000 0.007 0.007 4 0 no 0.104 0 0
1 21 ARG QB 40 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.136 0 0
1 21 ARG QG 15 no 100.0 98.8 0.165 0.167 0.002 8 0 no 0.076 0 0
1 22 LYS QB 39 no 100.0 0.0 0.000 0.006 0.006 4 0 no 0.096 0 0
1 22 LYS QG 55 no 100.0 0.0 0.000 0.003 0.003 2 0 no 0.111 0 0
1 23 LYS QB 54 no 0.0 0.0 0.000 0.021 0.021 2 0 no 0.330 0 0
1 23 LYS QG 38 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.128 0 0
1 24 GLY QA 21 no 77.8 0.0 0.000 0.006 0.006 8 4 no 0.080 0 0
1 25 CYS QB 5 no 100.0 65.8 0.277 0.421 0.144 12 0 no 0.391 0 0
1 26 TRP QB 12 no 100.0 0.0 0.000 0.000 0.000 10 8 no 0.011 0 0
1 27 LYS QB 44 no 100.0 0.0 0.000 0.010 0.010 4 2 no 0.161 0 0
1 27 LYS QG 6 no 22.2 0.0 0.000 0.004 0.004 12 4 no 0.073 0 0
1 28 CYS QB 11 no 100.0 0.0 0.000 0.005 0.005 10 8 no 0.094 0 0
1 29 GLY QA 53 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.059 0 0
1 30 LYS QB 37 no 100.0 0.0 0.000 0.010 0.010 4 0 no 0.166 0 0
1 30 LYS QD 52 no 100.0 99.9 0.092 0.093 0.000 2 0 no 0.913 0 1
1 30 LYS QG 27 no 100.0 0.0 0.000 0.006 0.006 6 0 no 0.090 0 0
1 31 GLU QB 51 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.018 0 0
1 31 GLU QG 20 no 100.0 0.0 0.000 0.002 0.002 8 4 no 0.060 0 0
1 32 GLY QA 50 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.035 0 0
1 33 HIS QB 49 no 100.0 0.0 0.000 0.012 0.012 2 0 no 0.151 0 0
1 34 GLN QB 19 no 100.0 92.8 0.043 0.046 0.003 8 4 no 0.287 0 0
1 34 GLN QG 14 no 88.9 0.0 0.000 0.020 0.020 8 0 no 0.136 0 0
1 35 MET QB 3 no 100.0 0.0 0.000 0.011 0.011 14 6 no 0.141 0 0
1 35 MET QG 9 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.041 0 0
1 36 LYS QB 48 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LYS QG 18 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.074 0 0
1 37 ASP QB 26 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.091 0 0
1 38 CYS QB 25 no 100.0 92.2 0.107 0.116 0.009 6 0 no 0.113 0 0
1 40 GLU QB 17 no 0.0 0.0 0.000 0.018 0.018 8 4 no 0.238 0 0
1 40 GLU QG 36 no 100.0 0.0 0.000 0.004 0.004 4 0 no 0.137 0 0
1 41 ARG QB 47 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.204 0 0
1 41 ARG QG 46 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.078 0 0
1 42 GLN QB 45 no 100.0 0.0 0.000 0.002 0.002 2 0 no 0.071 0 0
1 42 GLN QG 35 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.117 0 0
stop_
save_
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