NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
|
|
384642 |
1kn7   |
5236 | cing | recoord | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1kn7
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 32
_Stereo_assign_list.Swap_count 3
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 4
_Stereo_assign_list.Deassign_percentage 12.5
_Stereo_assign_list.Model_count 25
_Stereo_assign_list.Total_e_low_states 2.518
_Stereo_assign_list.Total_e_high_states 4.802
_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 4 MET QB 31 no 16.0 69.0 0.000 0.000 0.000 2 0 no 0.051 0 0
1 5 GLU QB 30 no 20.0 41.0 0.019 0.047 0.028 2 0 no 0.404 0 0
1 6 VAL QG 19 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 MET QB 29 no 44.0 38.0 0.026 0.069 0.043 2 0 no 0.657 0 2
1 8 MET QG 28 no 4.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 12 GLU QB 13 no 40.0 36.6 0.023 0.063 0.040 4 0 no 0.412 0 0
1 17 ASN QB 2 no 72.0 2.7 0.003 0.102 0.099 8 4 no 0.318 0 0
1 17 ASN QD 6 no 4.0 100.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 19 HIS QB 18 no 64.0 12.5 0.091 0.730 0.639 3 0 yes 0.946 0 25
1 21 PRO QB 27 no 24.0 84.6 0.020 0.024 0.004 2 0 no 0.174 0 0
1 23 GLY QA 12 no 100.0 49.4 0.053 0.108 0.055 4 0 no 0.216 0 0
1 24 TYR QB 26 no 88.0 53.0 0.001 0.001 0.000 2 0 no 0.083 0 0
1 27 GLN QE 3 no 16.0 100.0 0.003 0.003 0.000 7 4 no 0.000 0 0
1 27 GLN QG 5 no 96.0 88.3 0.025 0.029 0.003 6 4 no 0.331 0 0
1 29 ARG QB 11 no 100.0 100.0 0.082 0.082 0.000 4 0 no 0.429 0 0
1 31 ARG QB 10 yes 100.0 95.9 0.139 0.145 0.006 4 0 no 0.173 0 0
1 33 ARG QB 17 no 100.0 99.6 0.705 0.708 0.003 3 0 no 0.042 0 0
1 35 ARG QB 16 no 72.0 72.7 0.267 0.367 0.100 3 0 yes 0.896 0 17
1 35 ARG QG 25 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 36 LEU QB 9 no 100.0 30.5 0.042 0.138 0.096 4 0 no 0.373 0 0
1 40 ARG QB 4 yes 100.0 15.1 0.195 1.293 1.098 6 0 yes 0.824 0 50
1 47 VAL QG 1 no 100.0 0.0 0.000 0.000 0.000 9 0 no 0.000 0 0
1 55 GLU QB 8 no 92.0 93.4 0.053 0.057 0.004 4 0 no 0.211 0 0
1 63 GLY QA 24 no 64.0 38.4 0.004 0.009 0.006 2 0 no 0.160 0 0
1 64 PRO QB 32 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 65 HIS QB 23 no 40.0 81.4 0.079 0.096 0.018 2 0 no 0.464 0 0
1 66 HIS QB 22 no 56.0 53.7 0.017 0.032 0.015 2 0 no 0.262 0 0
1 67 HIS QB 21 no 96.0 99.7 0.006 0.006 0.000 2 0 no 0.288 0 0
1 69 GLN QB 7 no 28.0 68.0 0.042 0.062 0.020 4 0 no 0.438 0 0
1 71 ARG QB 20 no 64.0 16.1 0.010 0.059 0.050 2 0 no 0.495 0 0
1 74 TYR QB 15 no 72.0 64.7 0.205 0.317 0.112 3 0 yes 0.852 0 16
1 77 HIS QB 14 yes 84.0 68.3 0.174 0.254 0.081 3 0 no 0.595 0 2
stop_
save_
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