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 |
|
|
558927 |
2m3z   |
18980 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2m3z
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 53
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 5.7
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 2.034
_Stereo_assign_list.Total_e_high_states 61.289
_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 ILE QG 30 no 100.0 0.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 5 ASN QB 50 no 100.0 100.0 0.257 0.257 0.000 2 0 no 0.000 0 0
1 6 PHE QB 26 no 90.0 99.2 0.209 0.211 0.002 7 1 no 0.122 0 0
1 8 ASN QB 48 no 30.0 100.0 0.036 0.036 0.000 3 0 no 0.000 0 0
1 9 GLN QB 43 no 100.0 100.0 0.127 0.127 0.000 5 0 no 0.000 0 0
1 9 GLN QE 52 yes 100.0 100.0 0.147 0.147 0.000 1 0 no 0.000 0 0
1 10 ARG QB 29 no 100.0 100.0 0.505 0.505 0.000 6 0 no 0.023 0 0
1 13 VAL QG 2 no 100.0 100.0 3.176 3.176 0.000 18 0 no 0.036 0 0
1 14 LYS QB 24 no 90.0 24.2 0.002 0.007 0.005 8 3 no 0.122 0 0
1 14 LYS QG 35 no 100.0 0.0 0.000 0.002 0.002 6 2 no 0.045 0 0
1 15 CYS QB 1 no 100.0 100.0 4.439 4.439 0.000 19 1 no 0.032 0 0
1 16 PHE QB 5 no 100.0 100.0 2.447 2.447 0.000 16 2 no 0.000 0 0
1 16 PHE QE 34 yes 100.0 100.0 13.778 13.781 0.003 6 2 no 0.074 0 0
1 17 ASN QB 12 no 100.0 100.0 1.225 1.225 0.000 12 5 no 0.000 0 0
1 17 ASN QD 4 no 100.0 100.0 5.443 5.446 0.002 17 7 no 0.059 0 0
1 18 CYS QB 25 no 100.0 100.0 0.634 0.634 0.000 7 0 no 0.000 0 0
1 19 GLY QA 42 no 100.0 100.0 0.061 0.061 0.000 5 0 no 0.255 0 0
1 20 LYS QG 18 no 70.0 98.0 0.140 0.143 0.003 9 0 no 0.093 0 0
1 21 GLU QG 22 no 100.0 79.9 0.515 0.645 0.130 8 0 no 0.324 0 0
1 22 GLY QA 46 no 100.0 100.0 0.048 0.048 0.000 4 0 no 0.248 0 0
1 24 ILE QG 10 no 100.0 72.6 4.601 6.334 1.733 13 2 no 0.079 0 0
1 27 ASN QB 15 no 100.0 96.4 0.292 0.302 0.011 10 3 no 0.069 0 0
1 27 ASN QD 38 yes 100.0 99.8 2.165 2.169 0.004 6 5 no 0.079 0 0
1 28 CYS QB 6 no 100.0 99.9 2.618 2.621 0.003 16 4 no 0.075 0 0
1 29 ARG QB 28 no 70.0 83.3 0.012 0.015 0.002 6 0 no 0.114 0 0
1 31 PRO QB 51 no 90.0 99.6 0.064 0.065 0.000 1 0 no 0.051 0 0
1 31 PRO QD 41 no 90.0 99.4 0.099 0.100 0.001 5 0 no 0.055 0 0
1 32 ARG QB 3 no 100.0 99.7 1.808 1.813 0.005 17 5 no 0.084 0 0
1 32 ARG QD 16 no 100.0 100.0 0.214 0.214 0.000 10 4 no 0.015 0 0
1 33 LYS QG 9 no 100.0 99.9 2.375 2.377 0.002 13 0 no 0.044 0 0
1 35 GLY QA 27 no 20.0 100.0 0.000 0.000 0.000 6 0 no 0.000 0 0
1 36 CYS QB 11 no 100.0 100.0 0.650 0.650 0.000 12 0 no 0.000 0 0
1 38 LYS QB 14 no 100.0 97.8 0.712 0.728 0.016 10 2 no 0.119 0 0
1 38 LYS QG 23 no 10.0 100.0 0.000 0.000 0.000 8 1 no 0.000 0 0
1 39 CYS QB 31 no 100.0 100.0 1.290 1.290 0.000 6 1 no 0.000 0 0
1 40 GLY QA 40 no 20.0 100.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 42 GLU QB 33 no 100.0 100.0 0.384 0.384 0.000 6 2 no 0.000 0 0
1 42 GLU QG 32 no 50.0 100.0 0.030 0.030 0.000 6 2 no 0.000 0 0
1 43 GLY QA 45 no 20.0 100.0 0.002 0.002 0.000 4 0 no 0.000 0 0
1 45 GLN QE 47 no 100.0 100.0 0.081 0.081 0.000 4 3 no 0.272 0 0
1 45 GLN QG 13 no 100.0 93.4 1.169 1.251 0.082 11 3 no 0.272 0 0
1 46 MET QB 17 no 100.0 99.7 1.042 1.045 0.004 9 0 no 0.073 0 0
1 47 LYS QB 8 no 100.0 99.9 1.317 1.319 0.002 14 3 no 0.059 0 0
1 47 LYS QD 37 no 100.0 97.8 0.123 0.125 0.003 6 5 no 0.042 0 0
1 47 LYS QE 44 no 100.0 98.8 0.112 0.113 0.001 5 5 no 0.042 0 0
1 47 LYS QG 7 no 100.0 99.7 2.904 2.914 0.010 15 7 no 0.098 0 0
1 48 ASP QB 21 no 100.0 100.0 0.646 0.646 0.000 8 0 no 0.004 0 0
1 49 CYS QB 20 no 100.0 100.0 0.109 0.109 0.000 8 0 no 0.000 0 0
1 51 GLU QB 19 no 100.0 99.2 0.853 0.860 0.007 9 4 no 0.160 0 0
1 51 GLU QG 36 no 100.0 100.0 0.127 0.127 0.000 6 4 no 0.000 0 0
1 53 GLN QB 39 no 100.0 100.0 0.163 0.163 0.000 5 0 no 0.000 0 0
1 55 ASN QB 49 no 90.0 98.6 0.103 0.104 0.001 3 1 no 0.045 0 0
1 55 ASN QD 53 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
stop_
save_
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