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 |
|
|
606510 |
2n69   |
25755 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2n69
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 80
_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 0.545
_Stereo_assign_list.Total_e_high_states 7.235
_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 LYS QG 80 no 100.0 0.0 0.000 0.001 0.001 2 0 no 0.073 0 0
1 4 CYS QB 68 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QB 67 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 5 LYS QD 66 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.108 0 0
1 5 LYS QG 65 no 100.0 0.0 0.000 0.015 0.015 4 0 no 0.211 0 0
1 6 LYS QB 24 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.047 0 0
1 6 LYS QE 74 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 6 LYS QG 21 no 100.0 0.0 0.000 0.000 0.000 10 4 no 0.000 0 0
1 7 VAL QG 5 no 100.0 0.0 0.000 0.002 0.002 18 12 no 0.068 0 0
1 8 TYR QB 64 no 100.0 0.0 0.000 0.024 0.024 4 0 no 0.178 0 0
1 9 GLU QB 20 no 100.0 92.6 0.038 0.041 0.003 10 4 no 0.076 0 0
1 9 GLU QG 32 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.005 0 0
1 10 ASN QB 63 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.064 0 0
1 10 ASN QD 73 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 11 TYR QB 31 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.099 0 0
1 12 PRO QB 43 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.006 0 0
1 12 PRO QD 79 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 13 VAL QG 23 no 100.0 0.0 0.000 0.001 0.001 8 0 no 0.055 0 0
1 14 SER QB 42 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.004 0 0
1 15 LYS QB 13 no 100.0 0.0 0.000 0.012 0.012 12 8 no 0.143 0 0
1 15 LYS QD 72 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.011 0 0
1 15 LYS QE 71 no 100.0 0.0 0.000 0.000 0.000 4 4 no 0.000 0 0
1 15 LYS QG 62 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.052 0 0
1 16 CYS QB 8 no 100.0 0.0 0.000 0.003 0.003 14 8 no 0.084 0 0
1 17 GLN QB 41 no 100.0 99.9 0.241 0.241 0.000 6 0 no 0.037 0 0
1 17 GLN QE 70 no 100.0 0.0 0.000 0.002 0.002 4 4 no 0.084 0 0
1 17 GLN QG 40 no 0.0 0.0 0.000 0.016 0.016 6 0 no 0.149 0 0
1 18 LEU QB 4 no 100.0 97.0 1.336 1.377 0.041 18 4 no 0.152 0 0
1 18 LEU QD 6 no 100.0 99.7 3.012 3.021 0.009 16 4 no 0.128 0 0
1 19 ARG QB 30 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.000 0 0
1 19 ARG QD 49 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.000 0 0
1 19 ARG QG 78 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 20 ILE QG 33 no 100.0 95.9 0.317 0.330 0.013 7 0 no 0.175 0 0
1 22 ASN QB 29 no 100.0 0.0 0.000 0.008 0.008 8 4 no 0.134 0 0
1 22 ASN QD 48 no 100.0 0.0 0.000 0.011 0.011 6 4 no 0.134 0 0
1 23 GLN QB 39 no 0.0 0.0 0.000 0.008 0.008 6 0 no 0.124 0 0
1 23 GLN QE 22 no 100.0 0.0 0.000 0.002 0.002 10 8 no 0.091 0 0
1 23 GLN QG 47 no 0.0 0.0 0.000 0.011 0.011 6 4 no 0.198 0 0
1 24 CYS QB 61 no 100.0 0.0 0.000 0.005 0.005 4 0 no 0.122 0 0
1 25 ASN QB 60 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.127 0 0
1 26 TYR QB 12 no 95.0 0.0 0.000 0.010 0.010 12 4 no 0.107 0 0
1 27 ASP QB 59 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.004 0 0
1 28 CYS QB 11 no 100.0 0.0 0.000 0.001 0.001 12 4 no 0.033 0 0
1 29 LYS QD 38 no 100.0 0.0 0.000 0.007 0.007 6 0 no 0.264 0 0
1 29 LYS QG 37 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 30 LEU QB 58 no 100.0 0.0 0.000 0.001 0.001 4 0 no 0.076 0 0
1 30 LEU QD 57 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.025 0 0
1 31 ASP QB 28 no 0.0 0.0 0.000 0.005 0.005 8 4 no 0.070 0 0
1 32 LYS QB 9 no 100.0 97.7 0.725 0.742 0.017 13 0 no 0.159 0 0
1 32 LYS QE 19 no 95.0 0.0 0.000 0.007 0.007 10 4 no 0.088 0 0
1 32 LYS QG 2 no 100.0 91.6 0.624 0.681 0.057 23 8 no 0.209 0 0
1 35 ARG QB 27 no 100.0 0.0 0.000 0.003 0.003 8 4 no 0.130 0 0
1 35 ARG QD 46 no 100.0 0.0 0.000 0.003 0.003 6 4 no 0.130 0 0
1 35 ARG QG 77 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 SER QB 56 no 0.0 0.0 0.000 0.006 0.006 4 0 no 0.170 0 0
1 37 GLY QA 18 no 100.0 0.0 0.000 0.004 0.004 10 4 no 0.171 0 0
1 38 GLU QB 55 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.024 0 0
1 39 CYS QB 17 no 100.0 0.0 0.000 0.009 0.009 10 4 no 0.101 0 0
1 40 PHE QB 36 no 100.0 0.0 0.000 0.015 0.015 6 0 no 0.137 0 0
1 41 TYR QB 54 no 100.0 0.0 0.000 0.022 0.022 4 0 no 0.186 0 0
1 42 ASP QB 16 no 100.0 0.0 0.000 0.002 0.002 10 4 no 0.129 0 0
1 43 GLU QG 53 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.001 0 0
1 44 LYS QB 45 no 0.0 0.0 0.000 0.001 0.001 6 4 no 0.155 0 0
1 44 LYS QG 76 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.005 0 0
1 45 ARG QB 26 no 100.0 93.7 0.154 0.164 0.010 8 4 no 0.116 0 0
1 45 ARG QD 44 no 100.0 0.0 0.000 0.000 0.000 6 4 no 0.024 0 0
1 46 ASN QB 52 no 100.0 0.0 0.000 0.038 0.038 4 0 no 0.246 0 0
1 46 ASN QD 69 no 100.0 0.0 0.000 0.001 0.001 4 4 no 0.155 0 0
1 47 LEU QB 7 no 0.0 0.0 0.000 0.017 0.017 14 8 no 0.159 0 0
1 47 LEU QD 1 no 20.0 0.0 0.000 0.030 0.030 32 16 no 0.181 0 0
1 48 GLN QB 3 no 100.0 97.8 0.244 0.249 0.006 19 8 no 0.103 0 0
1 48 GLN QE 14 no 100.0 0.0 0.000 0.002 0.002 12 12 no 0.129 0 0
1 49 CYS QB 25 no 100.0 0.0 0.000 0.000 0.000 8 4 no 0.011 0 0
1 50 ILE QG 15 no 100.0 0.0 0.000 0.017 0.017 10 0 no 0.161 0 0
1 51 CYS QB 10 no 100.0 0.0 0.000 0.002 0.002 12 0 no 0.083 0 0
1 52 ASP QB 35 no 100.0 0.0 0.000 0.014 0.014 6 0 no 0.191 0 0
1 53 TYR QB 75 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 54 CYS QB 51 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 55 GLU QB 50 no 100.0 0.0 0.000 0.031 0.031 4 0 no 0.294 0 0
1 55 GLU QG 34 no 100.0 0.0 0.000 0.005 0.005 6 0 no 0.116 0 0
stop_
save_
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