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 |
|
|
570805 |
2mhi   |
19634 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mhi
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 71
_Stereo_assign_list.Swap_count 13
_Stereo_assign_list.Swap_percentage 18.3
_Stereo_assign_list.Deassign_count 1
_Stereo_assign_list.Deassign_percentage 1.4
_Stereo_assign_list.Model_count 20
_Stereo_assign_list.Total_e_low_states 0.135
_Stereo_assign_list.Total_e_high_states 74.877
_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 71 no 100.0 100.0 2.391 2.391 0.000 1 0 no 0.005 0 0
1 1 G Q5' 10 yes 100.0 100.0 0.495 0.495 0.000 6 2 no 0.011 0 0
1 2 G Q2 70 no 100.0 100.0 2.598 2.598 0.000 1 0 no 0.015 0 0
1 2 G Q5' 38 no 100.0 100.0 0.004 0.004 0.000 2 0 no 0.213 0 0
1 3 A Q5' 69 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 3 A Q6 68 no 100.0 100.0 2.089 2.089 0.000 1 0 no 0.031 0 0
1 4 A Q6 67 no 100.0 100.0 2.428 2.428 0.000 1 0 no 0.015 0 0
1 5 A Q5' 66 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 5 A Q6 65 no 100.0 100.0 0.976 0.977 0.000 1 0 no 0.029 0 0
1 6 C Q4 64 no 100.0 100.0 3.034 3.034 0.001 1 0 no 0.041 0 0
1 6 C Q5' 26 yes 100.0 97.4 0.370 0.379 0.010 3 0 no 0.090 0 0
1 7 G Q5' 25 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 8 C Q4 15 no 100.0 100.0 2.407 2.407 0.000 4 0 no 0.056 0 0
1 10 G Q2 63 no 100.0 100.0 0.757 0.757 0.000 1 0 no 0.056 0 0
1 11 C Q4 62 no 100.0 100.0 2.107 2.107 0.000 1 0 no 0.000 0 0
1 13 G Q2 61 no 100.0 100.0 2.861 2.862 0.001 1 0 no 0.042 0 0
1 13 G Q5' 37 no 95.0 98.3 0.001 0.001 0.000 2 0 no 0.152 0 0
1 14 U Q5' 36 yes 100.0 100.0 0.368 0.368 0.000 2 0 no 0.000 0 0
1 15 C Q4 60 no 100.0 99.9 0.802 0.803 0.001 1 0 no 0.069 0 0
1 15 C Q5' 59 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 16 A Q5' 58 no 30.0 64.7 0.000 0.000 0.000 1 0 no 0.018 0 0
1 16 A Q6 57 no 100.0 100.0 1.751 1.752 0.000 1 0 no 0.025 0 0
1 17 G Q2 56 no 100.0 100.0 2.560 2.560 0.000 1 0 no 0.020 0 0
1 17 G Q5' 35 no 85.0 87.8 0.001 0.001 0.000 2 0 no 0.080 0 0
1 18 C Q4 55 no 100.0 100.0 2.330 2.330 0.000 1 0 no 0.016 0 0
1 18 C Q5' 16 yes 100.0 100.0 0.356 0.356 0.000 4 1 no 0.000 0 0
1 19 U Q5' 1 no 70.0 22.1 0.004 0.018 0.014 15 2 no 0.156 0 0
1 20 C Q5' 8 no 30.0 59.7 0.002 0.003 0.001 7 3 no 0.062 0 0
1 21 G Q5' 2 no 20.0 6.4 0.001 0.020 0.018 13 4 no 0.140 0 0
1 22 G Q2 54 no 100.0 100.0 1.375 1.376 0.000 1 0 no 0.034 0 0
1 22 G Q5' 11 yes 100.0 99.5 1.031 1.037 0.006 6 4 no 0.091 0 0
1 23 C Q4 34 no 100.0 100.0 1.840 1.840 0.000 2 0 no 0.009 0 0
1 25 G Q2 53 no 100.0 100.0 1.705 1.705 0.001 1 0 no 0.066 0 0
1 25 G Q5' 33 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 26 C Q4 24 no 100.0 99.9 3.179 3.180 0.002 3 0 no 0.073 0 0
1 26 C Q5' 52 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 27 U Q5' 51 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 28 G Q2 50 no 100.0 100.0 1.054 1.054 0.000 1 0 no 0.011 0 0
1 28 G Q5' 49 no 100.0 100.0 0.027 0.027 0.000 1 0 no 0.430 0 0
1 29 C Q4 32 no 100.0 100.0 1.922 1.923 0.001 2 0 no 0.055 0 0
1 30 G Q2 14 no 100.0 0.0 0.000 0.002 0.002 4 0 no 0.064 0 0
1 30 G Q5' 23 yes 100.0 99.3 0.132 0.133 0.001 3 0 no 0.066 0 0
1 31 A Q5' 31 no 95.0 100.0 0.005 0.005 0.000 2 0 no 0.000 0 0
1 32 A Q5' 30 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.006 0 0
1 33 G Q2 48 no 100.0 99.9 3.019 3.021 0.002 1 0 no 0.072 0 0
1 33 G Q5' 22 no 100.0 0.0 0.000 0.003 0.003 3 0 no 0.076 0 0
1 34 A Q6 47 no 100.0 100.0 1.499 1.499 0.000 1 0 no 0.022 0 0
1 35 G Q2 3 no 100.0 99.8 1.297 1.299 0.002 12 3 no 0.058 0 0
1 35 G Q5' 12 yes 100.0 98.2 0.687 0.699 0.012 5 1 no 0.143 0 0
1 36 U Q5' 21 yes 95.0 99.9 0.206 0.206 0.000 3 0 no 0.048 0 0
1 37 U Q5' 7 yes 100.0 100.0 2.327 2.327 0.000 8 1 no 0.025 0 0
1 38 C Q4 4 no 95.0 99.9 1.840 1.842 0.002 10 1 no 0.064 0 0
1 38 C Q5' 46 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 39 G Q2 13 no 65.0 100.0 0.200 0.200 0.000 5 2 no 0.000 0 0
1 39 G Q5' 6 yes 95.0 98.8 1.404 1.421 0.017 9 2 no 0.182 0 0
1 40 U Q5' 9 no 100.0 0.0 0.000 0.002 0.002 6 0 no 0.132 0 0
1 41 C Q4 5 no 100.0 100.0 5.239 5.240 0.001 10 4 no 0.039 0 0
1 42 U Q5' 45 yes 100.0 98.2 0.449 0.457 0.008 1 0 no 0.115 0 0
1 43 C Q4 44 no 100.0 99.9 2.878 2.879 0.001 1 0 no 0.059 0 0
1 44 U Q5' 43 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 45 G Q2 42 no 100.0 99.6 3.245 3.257 0.012 1 0 no 0.137 0 0
1 45 G Q5' 41 no 40.0 100.0 0.001 0.001 0.000 1 0 no 0.000 0 0
1 46 U Q5' 29 no 60.0 99.9 0.511 0.512 0.000 2 0 yes 1.112 4 11
1 47 U Q5' 20 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 48 G Q2 19 no 100.0 99.9 1.541 1.542 0.001 3 0 no 0.061 0 0
1 48 G Q5' 18 yes 100.0 99.7 1.037 1.041 0.004 3 0 no 0.073 0 0
1 49 U Q5' 28 yes 100.0 98.3 0.419 0.427 0.007 2 0 no 0.105 0 0
1 51 U Q5' 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 52 C Q4 17 no 100.0 100.0 1.990 1.990 0.000 3 0 no 0.023 0 0
1 53 C Q4 27 no 100.0 100.0 1.989 1.989 0.000 2 0 no 0.016 0 0
1 53 C Q5' 39 no 45.0 100.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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