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 |
|
|
486169 |
2p89   |
cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2p89
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 64
_Stereo_assign_list.Swap_count 6
_Stereo_assign_list.Swap_percentage 9.4
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.6
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.015
_Stereo_assign_list.Total_e_high_states 78.652
_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 G Q2 64 no 100.0 100.0 2.763 2.764 0.000 1 0 no 0.029 0 0
1 1 G Q5' 39 yes 100.0 100.0 0.112 0.112 0.000 2 0 no 0.000 0 0
1 2 G Q2 63 no 100.0 100.0 0.342 0.342 0.000 1 0 no 0.000 0 0
1 2 G Q5' 62 yes 100.0 100.0 0.804 0.804 0.000 1 0 no 0.034 0 0
1 3 C Q4 7 no 100.0 100.0 4.462 4.462 0.000 6 2 no 0.009 0 0
1 3 C Q5' 61 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 C Q4 10 no 100.0 100.0 4.620 4.620 0.000 5 2 no 0.018 0 0
1 5 U Q5' 60 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 7 A Q6 59 no 100.0 100.0 1.509 1.509 0.000 1 0 no 0.011 0 0
1 8 G Q2 58 no 100.0 100.0 1.639 1.639 0.000 1 0 no 0.020 0 0
1 9 G Q2 57 no 100.0 100.0 2.664 2.664 0.000 1 0 no 0.009 0 0
1 10 A Q5' 38 no 100.0 100.0 0.005 0.005 0.000 2 0 no 0.160 0 0
1 10 A Q6 19 no 100.0 100.0 1.603 1.603 0.000 3 0 no 0.035 0 0
1 11 A Q6 56 no 100.0 100.0 2.615 2.615 0.000 1 0 no 0.015 0 0
1 12 A Q6 18 no 100.0 100.0 3.254 3.254 0.000 3 0 no 0.009 0 0
1 13 C Q4 5 no 100.0 99.9 3.108 3.113 0.005 6 0 no 0.066 0 0
1 14 A Q5' 37 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.158 0 0
1 14 A Q6 11 no 100.0 100.0 1.312 1.312 0.000 4 0 no 0.023 0 0
1 15 G Q2 55 no 100.0 100.0 0.641 0.641 0.000 1 0 no 0.026 0 0
1 15 G Q5' 36 yes 100.0 100.0 0.788 0.788 0.000 2 0 no 0.035 0 0
1 16 U Q5' 17 no 5.0 100.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 17 U Q5' 4 no 65.0 99.6 0.417 0.419 0.002 6 0 yes 1.023 2 10
1 18 C Q4 6 no 100.0 99.8 0.463 0.464 0.001 6 2 no 0.044 0 0
1 18 C Q5' 2 no 100.0 99.9 0.020 0.020 0.000 9 1 no 0.313 0 0
1 19 G Q2 9 no 100.0 0.0 0.000 0.000 0.000 5 0 no 0.000 0 0
1 19 G Q5' 54 yes 100.0 100.0 1.047 1.047 0.000 1 0 no 0.000 0 0
1 20 C Q4 1 no 100.0 100.0 3.655 3.656 0.001 10 0 no 0.051 0 0
1 20 C Q5' 53 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 21 U Q5' 35 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 22 G Q2 34 no 100.0 100.0 1.930 1.930 0.000 2 0 no 0.036 0 0
1 24 G Q2 52 no 100.0 100.0 1.287 1.287 0.000 1 0 no 0.010 0 0
1 25 C Q4 3 no 100.0 100.0 2.333 2.334 0.000 6 0 no 0.028 0 0
1 25 C Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 C Q4 16 no 100.0 100.0 2.277 2.277 0.000 3 0 no 0.005 0 0
1 27 G Q2 51 no 100.0 100.0 1.532 1.532 0.000 1 0 no 0.022 0 0
1 28 A Q5' 32 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 28 A Q6 15 no 100.0 100.0 2.819 2.819 0.000 3 0 no 0.008 0 0
1 29 A Q5' 31 no 70.0 83.9 0.000 0.000 0.000 2 0 no 0.044 0 0
1 29 A Q6 50 no 100.0 100.0 2.398 2.398 0.000 1 0 no 0.025 0 0
1 30 A Q6 49 no 100.0 100.0 1.377 1.377 0.000 1 0 no 0.039 0 0
1 31 G Q2 48 no 100.0 100.0 2.394 2.394 0.000 1 0 no 0.002 0 0
1 31 G Q5' 47 yes 100.0 99.9 1.448 1.449 0.001 1 0 no 0.061 0 0
1 32 G Q2 46 no 100.0 100.0 2.428 2.428 0.000 1 0 no 0.018 0 0
1 33 U Q5' 40 no 100.0 0.0 0.000 0.000 0.000 2 1 no 0.000 0 0
1 34 C Q4 8 no 100.0 100.0 2.209 2.209 0.000 5 0 no 0.042 0 0
1 34 C Q5' 45 no 5.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
2 1 U Q5' 30 no 100.0 100.0 0.031 0.031 0.000 2 0 no 0.445 0 0
2 2 U Q5' 29 no 5.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 3 C Q4 14 no 100.0 100.0 2.326 2.326 0.000 3 0 no 0.006 0 0
2 3 C Q5' 28 no 80.0 92.5 0.008 0.008 0.001 2 0 no 0.165 0 0
2 4 G Q2 44 no 100.0 100.0 1.920 1.920 0.000 1 0 no 0.007 0 0
2 4 G Q5' 27 no 80.0 93.9 0.020 0.021 0.001 2 0 no 0.331 0 0
2 5 G Q2 43 no 100.0 100.0 1.492 1.492 0.000 1 0 no 0.017 0 0
2 5 G Q5' 26 no 100.0 99.4 0.100 0.101 0.001 2 0 no 0.528 0 1
2 6 C Q4 42 no 100.0 100.0 2.213 2.213 0.000 1 0 no 0.009 0 0
2 6 C Q5' 25 yes 100.0 100.0 0.311 0.311 0.000 2 0 no 0.014 0 0
2 10 U Q5' 24 no 90.0 99.9 0.003 0.003 0.000 2 0 no 0.178 0 0
2 11 C Q4 13 no 100.0 100.0 2.813 2.813 0.000 3 0 no 0.023 0 0
2 11 C Q5' 23 no 100.0 99.9 0.085 0.085 0.000 2 0 no 0.500 0 0
2 12 C Q4 12 no 100.0 100.0 3.008 3.008 0.000 3 0 no 0.000 0 0
2 12 C Q5' 22 no 15.0 100.0 0.000 0.000 0.000 2 0 no 0.000 0 0
2 13 U Q5' 21 no 55.0 86.6 0.001 0.001 0.000 2 0 no 0.109 0 0
2 14 A Q5' 20 no 45.0 64.9 0.000 0.001 0.000 2 0 no 0.110 0 0
2 14 A Q6 41 no 100.0 100.0 2.027 2.027 0.000 1 0 no 0.022 0 0
stop_
save_
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