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 |
|
|
589414 |
2mxq   |
25424 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mxq
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 46
_Stereo_assign_list.Swap_count 7
_Stereo_assign_list.Swap_percentage 15.2
_Stereo_assign_list.Deassign_count 17
_Stereo_assign_list.Deassign_percentage 37.0
_Stereo_assign_list.Model_count 10
_Stereo_assign_list.Total_e_low_states 371.237
_Stereo_assign_list.Total_e_high_states 487.867
_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 SER QB 38 no 70.0 4.3 0.125 2.926 2.801 2 0 yes 1.720 13 20
1 2 CYS QB 16 no 70.0 68.3 1.763 2.580 0.817 4 0 yes 1.929 7 17
1 4 CYS QB 29 no 100.0 100.0 0.002 0.002 0.000 3 0 no 0.115 0 0
1 5 ARG QB 46 no 60.0 53.8 0.129 0.239 0.110 1 0 no 0.649 0 3
1 5 ARG QD 28 no 100.0 98.0 0.518 0.529 0.010 3 0 no 0.320 0 0
1 5 ARG QG 30 no 60.0 14.7 0.193 1.313 1.119 3 1 no 0.453 0 0
1 6 ARG QB 20 no 100.0 76.1 3.767 4.949 1.183 4 2 no 0.128 0 0
1 6 ARG QD 31 no 50.0 23.4 0.456 1.952 1.496 3 2 no 0.951 0 1
1 6 ARG QG 5 no 100.0 51.0 2.342 4.595 2.253 7 4 no 0.405 0 0
1 8 TRP QB 27 no 10.0 82.0 0.000 0.000 0.000 3 0 no 0.015 0 0
1 9 ILE QG 37 no 100.0 87.5 0.063 0.072 0.009 2 0 no 0.445 0 0
1 10 CYS QB 4 yes 100.0 91.4 1.925 2.107 0.182 7 0 no 0.683 0 4
1 11 ARG QB 36 no 10.0 100.0 0.048 0.048 0.000 2 0 no 0.000 0 0
1 11 ARG QG 26 no 70.0 92.1 0.017 0.019 0.001 3 0 no 0.294 0 0
1 12 TRP QB 25 yes 100.0 59.9 0.567 0.946 0.379 3 0 yes 0.644 0 9
1 13 GLY QA 15 no 100.0 0.0 0.000 0.000 0.000 4 0 no 0.000 0 0
1 14 GLU QB 24 no 100.0 0.0 0.000 0.000 0.000 3 0 no 0.000 0 0
1 14 GLU QG 7 no 70.0 72.3 0.190 0.263 0.073 6 0 yes 1.393 1 2
1 15 ARG QB 23 no 60.0 75.7 0.207 0.273 0.067 3 0 no 0.477 0 0
1 15 ARG QG 22 yes 80.0 95.3 0.244 0.256 0.012 3 0 no 0.225 0 0
1 16 HIS QB 8 yes 90.0 21.4 22.548 105.169 82.621 6 1 yes 10.206 10 10
1 17 SER QB 35 no 10.0 35.9 0.004 0.011 0.007 2 0 no 0.228 0 0
1 18 GLY QA 14 no 100.0 90.9 0.082 0.090 0.008 4 0 no 0.788 0 1
1 19 LYS QB 19 no 70.0 35.7 0.595 1.667 1.073 4 2 yes 1.005 1 5
1 19 LYS QG 45 no 100.0 100.0 0.013 0.013 0.000 1 0 no 0.275 0 0
1 20 CYS QB 44 no 60.0 10.1 3.417 33.838 30.421 1 0 yes 7.073 10 10
1 23 GLN QB 34 no 100.0 0.0 0.000 0.000 0.000 2 0 no 0.000 0 0
1 23 GLN QE 9 no 70.0 3.4 2.918 86.849 83.930 6 4 yes 9.076 15 18
1 23 GLN QG 18 no 100.0 0.0 0.000 0.000 0.000 4 2 no 0.000 0 0
1 25 GLY QA 17 no 50.0 67.8 1.928 2.842 0.914 4 2 yes 1.344 1 3
1 26 SER QB 43 no 50.0 80.2 0.269 0.335 0.066 1 0 no 0.669 0 1
1 28 TYR QB 12 yes 80.0 54.0 2.205 4.080 1.875 5 4 yes 1.201 1 11
1 28 TYR QD 2 yes 90.0 81.9 22.967 28.050 5.083 11 8 yes 3.342 11 20
1 28 TYR QE 1 yes 90.0 79.3 33.121 41.753 8.632 11 8 yes 3.473 18 37
1 29 ARG QB 21 no 60.0 37.5 0.006 0.015 0.010 3 0 no 0.200 0 0
1 29 ARG QD 13 no 50.0 32.6 0.035 0.109 0.073 4 0 no 0.719 0 1
1 29 ARG QG 11 no 90.0 9.9 3.175 31.962 28.787 5 0 yes 6.542 12 18
1 30 LEU QB 42 no 50.0 7.9 0.011 0.137 0.126 1 0 no 0.943 0 1
1 30 LEU QD 10 no 70.0 32.6 0.220 0.674 0.455 5 0 yes 1.423 2 8
1 31 CYS QB 3 no 80.0 38.1 0.556 1.458 0.902 7 0 yes 1.002 1 13
1 32 CYS QB 6 no 90.0 7.9 9.842 125.077 115.235 6 0 yes 11.255 10 10
1 33 ARG QB 41 no 100.0 100.0 0.052 0.052 0.000 1 0 no 0.511 0 1
1 33 ARG QD 33 no 40.0 19.6 0.051 0.262 0.211 2 0 yes 1.037 1 2
1 34 ARG QB 32 no 70.0 9.1 0.024 0.262 0.238 2 0 no 0.697 0 4
1 34 ARG QD 40 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 34 ARG QG 39 no 50.0 38.1 0.035 0.092 0.057 1 0 no 0.756 0 1
stop_
save_
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