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 |
|
|
653455 |
7jxg   |
50269 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_7jxg
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 31
_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 6
_Stereo_assign_list.Total_e_low_states 0.209
_Stereo_assign_list.Total_e_high_states 112.542
_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 2 VAL QG 3 no 100.0 99.9 4.972 4.975 0.003 14 4 no 0.077 0 0
1 11 PRO QB 24 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 VAL QG 2 no 100.0 96.1 2.117 2.204 0.086 14 1 no 0.266 0 0
1 27 GLY QA 23 no 100.0 0.0 0.000 0.008 0.008 2 0 no 0.110 0 0
1 28 LEU QD 7 no 100.0 100.0 0.939 0.939 0.000 6 2 no 0.014 0 0
1 31 LEU QD 1 no 100.0 99.8 6.577 6.591 0.015 15 6 no 0.118 0 0
1 32 ARG QD 31 no 50.0 99.0 0.170 0.171 0.002 1 1 no 0.071 0 0
1 34 LEU QD 14 no 100.0 99.7 4.102 4.113 0.011 4 1 no 0.118 0 0
1 36 VAL QG 8 no 100.0 95.3 0.109 0.114 0.005 6 4 no 0.095 0 0
1 37 LEU QD 6 no 100.0 99.9 10.487 10.494 0.006 9 1 no 0.100 0 0
1 41 LEU QD 4 no 83.3 92.3 0.129 0.140 0.011 13 0 no 0.128 0 0
1 50 PRO QD 13 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 52 LEU QD 12 no 50.0 99.8 1.072 1.074 0.002 4 0 no 0.096 0 0
1 61 TYR QD 18 no 100.0 100.0 7.271 7.271 0.000 3 0 no 0.000 0 0
1 61 TYR QE 30 no 50.0 100.0 0.314 0.314 0.000 1 0 no 0.010 0 0
1 74 LEU QD 9 no 100.0 100.0 11.554 11.554 0.000 5 0 no 0.003 0 0
1 75 PRO QD 22 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 77 TYR QD 21 no 100.0 100.0 13.634 13.634 0.000 2 0 no 0.000 0 0
1 77 TYR QE 20 no 100.0 100.0 13.933 13.933 0.000 2 0 no 0.031 0 0
1 83 MET QB 11 no 100.0 93.8 0.092 0.098 0.006 4 0 no 0.136 0 0
1 97 TYR QE 17 no 100.0 99.9 19.647 19.676 0.029 3 0 no 0.199 0 0
1 99 LEU QD 5 no 100.0 99.1 1.589 1.604 0.015 12 0 no 0.117 0 0
1 101 GLY QA 29 no 50.0 99.0 0.124 0.125 0.001 1 0 no 0.088 0 0
1 115 ILE QG 28 no 16.7 100.0 0.022 0.022 0.000 1 0 no 0.000 0 0
1 122 GLY QA 27 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 125 VAL QG 15 no 100.0 99.9 5.017 5.022 0.005 4 2 no 0.095 0 0
1 127 LEU QD 19 no 83.3 100.0 1.554 1.554 0.000 2 0 no 0.000 0 0
1 137 VAL QG 16 no 100.0 100.0 5.631 5.631 0.000 3 0 no 0.037 0 0
1 142 TYR QE 26 no 16.7 100.0 0.633 0.633 0.000 1 0 no 0.009 0 0
1 148 LEU QD 25 no 66.7 100.0 0.451 0.451 0.000 1 0 no 0.011 0 0
1 150 VAL QG 10 no 50.0 98.4 0.192 0.195 0.003 4 0 no 0.067 0 0
stop_
save_
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