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 |
|
|
379389 |
1hx4   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_1hx4
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_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 9
_Stereo_assign_list.Total_e_low_states 0.331
_Stereo_assign_list.Total_e_high_states 58.057
_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 DC Q2' 7 no 100.0 97.7 1.078 1.104 0.025 9 0 no 0.111 0 0
1 1 DC Q4 36 no 100.0 100.0 2.646 2.646 0.000 1 0 no 0.000 0 0
1 2 DC Q2' 4 no 100.0 97.2 2.125 2.187 0.062 10 0 no 0.250 0 0
1 2 DC Q4 16 no 100.0 99.9 2.485 2.487 0.002 5 0 no 0.073 0 0
1 3 DA Q2' 6 no 100.0 97.9 1.036 1.057 0.022 9 0 no 0.183 0 0
1 3 DA Q6 27 no 100.0 100.0 1.896 1.896 0.000 2 0 no 0.031 0 0
1 4 DT Q2' 15 no 100.0 99.3 0.723 0.728 0.005 5 0 no 0.106 0 0
1 5 DC Q2' 26 no 100.0 93.1 0.192 0.206 0.014 2 0 no 0.136 0 0
1 5 DC Q4 19 no 100.0 99.7 2.272 2.279 0.007 4 0 no 0.152 0 0
1 7 DC Q2' 24 no 33.3 17.3 0.007 0.038 0.032 3 0 no 0.229 0 0
1 7 DC Q4 23 no 100.0 100.0 2.569 2.570 0.001 3 0 no 0.060 0 0
1 8 DT Q2' 12 no 100.0 98.9 1.547 1.564 0.017 8 0 no 0.131 0 0
1 9 DA Q2' 2 no 100.0 99.4 1.103 1.109 0.007 11 0 no 0.082 0 0
1 9 DA Q6 35 no 100.0 100.0 1.572 1.572 0.000 1 0 no 0.027 0 0
1 10 DC Q2' 1 no 100.0 98.5 2.790 2.832 0.042 12 0 no 0.174 0 0
1 10 DC Q4 14 no 100.0 99.9 3.670 3.674 0.004 5 0 no 0.072 0 0
1 11 DC Q4 34 no 100.0 100.0 2.197 2.197 0.000 1 0 no 0.011 0 0
2 1 DG Q2' 11 no 100.0 98.8 0.780 0.789 0.010 8 0 no 0.141 0 0
2 1 DG Q2 33 no 100.0 100.0 2.232 2.232 0.000 1 0 no 0.023 0 0
2 2 DG Q2' 3 no 100.0 95.5 0.844 0.884 0.039 10 0 no 0.184 0 0
2 2 DG Q2 32 no 100.0 100.0 2.122 2.123 0.000 1 0 no 0.030 0 0
2 3 DT Q2' 10 no 100.0 99.8 1.194 1.196 0.002 8 0 no 0.076 0 0
2 4 DA Q2' 18 no 100.0 99.0 0.544 0.549 0.005 4 0 no 0.140 0 0
2 4 DA Q6 22 no 100.0 100.0 2.763 2.764 0.001 3 0 no 0.074 0 0
2 5 DG Q2' 9 no 100.0 99.0 1.634 1.650 0.016 8 0 no 0.143 0 0
2 5 DG Q2 31 no 100.0 100.0 2.117 2.117 0.000 1 0 no 0.033 0 0
2 6 DC Q2' 17 no 100.0 100.0 0.096 0.096 0.000 4 0 no 0.000 0 0
2 6 DC Q4 21 no 100.0 100.0 2.627 2.628 0.000 3 0 no 0.035 0 0
2 7 DG Q2 30 no 100.0 100.0 2.521 2.521 0.000 1 0 no 0.023 0 0
2 8 DA Q2' 8 no 100.0 99.6 0.849 0.852 0.003 8 0 no 0.080 0 0
2 8 DA Q6 20 no 100.0 99.8 1.768 1.771 0.003 3 0 no 0.071 0 0
2 9 DT Q2' 5 no 100.0 99.9 0.712 0.713 0.001 9 0 no 0.036 0 0
2 10 DG Q2' 25 no 100.0 100.0 0.031 0.031 0.000 2 0 no 0.000 0 0
2 10 DG Q2 29 no 100.0 100.0 2.063 2.063 0.000 1 0 no 0.025 0 0
2 11 DG Q2' 13 no 100.0 99.0 0.834 0.843 0.009 7 0 no 0.101 0 0
2 11 DG Q2 28 no 100.0 100.0 2.088 2.089 0.001 1 0 no 0.039 0 0
stop_
save_
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