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 |
|
|
448205 |
2nq0   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2nq0
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 36
_Stereo_assign_list.Swap_count 10
_Stereo_assign_list.Swap_percentage 27.8
_Stereo_assign_list.Deassign_count 0
_Stereo_assign_list.Deassign_percentage 0.0
_Stereo_assign_list.Model_count 15
_Stereo_assign_list.Total_e_low_states 1.083
_Stereo_assign_list.Total_e_high_states 40.756
_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' 6 no 100.0 95.9 1.477 1.541 0.064 10 0 no 0.200 0 0
1 2 DC Q2' 1 no 100.0 98.8 3.942 3.992 0.050 11 0 no 0.182 0 0
1 2 DC Q4 32 yes 100.0 100.0 3.340 3.340 0.000 4 1 no 0.015 0 0
1 3 DT Q2' 17 no 100.0 98.4 1.574 1.599 0.025 8 0 no 0.117 0 0
1 3 DT Q5' 36 no 100.0 100.0 0.012 0.012 0.000 1 0 no 0.138 0 0
1 4 DC Q2' 16 no 100.0 96.3 1.067 1.108 0.041 8 0 no 0.166 0 0
1 4 DC Q4 9 yes 100.0 94.0 0.216 0.229 0.014 9 1 no 0.096 0 0
1 5 DA Q2' 8 no 100.0 96.2 0.997 1.037 0.040 9 0 no 0.161 0 0
1 5 DA Q6 18 yes 100.0 99.6 0.726 0.729 0.003 8 3 no 0.054 0 0
1 6 DG Q2' 25 no 100.0 98.9 0.492 0.497 0.005 7 0 no 0.073 0 0
1 7 DG Q2' 15 no 100.0 93.2 0.997 1.070 0.072 8 0 no 0.223 0 0
1 7 DG Q2 34 no 73.3 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 8 DC Q2' 5 no 100.0 97.7 1.074 1.099 0.025 10 0 no 0.092 0 0
1 8 DC Q4 33 yes 100.0 99.9 1.381 1.382 0.001 3 0 no 0.049 0 0
1 9 DC Q2' 24 no 100.0 98.2 1.031 1.050 0.019 7 0 no 0.145 0 0
1 9 DC Q4 27 yes 100.0 99.9 1.699 1.700 0.001 5 0 no 0.040 0 0
1 10 DT Q2' 4 no 100.0 98.6 1.559 1.581 0.022 10 0 no 0.109 0 0
1 11 DC Q2' 14 no 100.0 99.2 2.590 2.611 0.020 8 0 no 0.134 0 0
1 11 DC Q4 31 yes 100.0 100.0 1.283 1.283 0.000 4 0 no 0.021 0 0
2 1 DG Q2' 23 no 100.0 99.7 0.872 0.875 0.002 7 0 no 0.090 0 0
2 2 DG Q2' 13 no 100.0 95.6 0.650 0.680 0.030 8 0 no 0.144 0 0
2 3 DA Q2' 12 no 100.0 95.4 0.992 1.039 0.048 8 0 no 0.199 0 0
2 3 DA Q6 30 yes 100.0 99.3 1.013 1.019 0.007 4 0 no 0.115 0 0
2 4 DG Q2' 22 no 100.0 96.4 0.683 0.708 0.025 7 0 no 0.153 0 0
2 5 DG Q2' 21 no 100.0 89.2 0.715 0.802 0.087 7 0 no 0.195 0 0
2 5 DG Q2 35 no 100.0 95.3 0.007 0.007 0.000 1 0 no 0.048 0 0
2 6 DC Q2' 20 no 100.0 99.6 0.840 0.844 0.004 7 0 no 0.096 0 0
2 6 DC Q4 29 yes 100.0 100.0 0.843 0.843 0.000 5 3 no 0.020 0 0
2 7 DC Q2' 3 no 100.0 98.2 1.047 1.065 0.019 10 0 no 0.159 0 0
2 7 DC Q4 2 yes 100.0 99.4 1.168 1.176 0.008 11 5 no 0.075 0 0
2 8 DT Q2' 7 no 100.0 95.1 0.563 0.592 0.029 9 0 no 0.145 0 0
2 9 DG Q2' 19 no 100.0 96.8 0.506 0.522 0.017 7 0 no 0.137 0 0
2 10 DA Q2' 11 no 100.0 94.8 0.510 0.538 0.028 8 0 no 0.157 0 0
2 10 DA Q6 28 yes 100.0 88.1 2.562 2.909 0.347 5 1 no 0.055 0 0
2 11 DG Q2' 10 no 100.0 96.8 0.682 0.705 0.022 8 0 no 0.149 0 0
2 12 DG Q2' 26 no 100.0 98.7 0.564 0.571 0.007 6 0 no 0.074 0 0
stop_
save_
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