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 |
|
|
587143 |
2mvn   |
25276 | cing | 4-filtered-FRED | Wattos | check | stereo assignment | distance |
data_2mvn
save_assign_stereo
_Stereo_assign_list.Sf_category stereo_assignments
_Stereo_assign_list.Triplet_count 66
_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 20
_Stereo_assign_list.Total_e_low_states 0.132
_Stereo_assign_list.Total_e_high_states 62.735
_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 2 PRO QB 45 no 65.0 99.8 0.355 0.356 0.001 5 1 no 0.107 0 0
1 3 GLY QA 65 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 4 SER QB 57 no 100.0 0.0 0.000 0.000 0.000 3 1 no 0.000 0 0
1 5 GLU QB 26 no 90.0 99.9 0.787 0.788 0.001 9 6 no 0.107 0 0
1 5 GLU QG 44 no 90.0 99.6 0.517 0.519 0.002 5 1 no 0.146 0 0
1 7 ASP QB 62 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 8 ASP QB 14 no 100.0 100.0 5.083 5.085 0.002 10 2 no 0.134 0 0
1 9 ILE QG 5 no 100.0 99.8 2.725 2.730 0.005 14 0 no 0.197 0 0
1 11 LEU QB 64 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
1 13 GLY QA 34 no 40.0 100.0 0.341 0.341 0.000 7 1 no 0.016 0 0
1 14 SER QB 30 no 95.0 100.0 0.015 0.015 0.000 8 4 no 0.005 0 0
1 15 ASP QB 4 no 100.0 99.7 1.903 1.908 0.005 17 6 no 0.120 0 0
1 16 ASN QB 25 no 100.0 0.0 0.000 0.000 0.000 9 6 no 0.000 0 0
1 16 ASN QD 39 no 90.0 99.7 0.536 0.538 0.001 7 5 no 0.085 0 0
1 17 GLU QG 52 no 15.0 71.2 0.004 0.006 0.002 4 1 no 0.149 0 0
1 18 GLU QB 12 no 100.0 99.8 7.234 7.247 0.013 12 7 no 0.128 0 0
1 18 GLU QG 24 no 100.0 99.7 1.344 1.349 0.005 9 6 no 0.106 0 0
1 19 GLU QB 53 no 100.0 99.4 1.313 1.321 0.008 4 2 no 0.157 0 0
1 19 GLU QG 36 no 100.0 99.9 7.336 7.344 0.008 7 3 no 0.108 0 0
1 20 ASP QB 27 no 5.0 100.0 0.007 0.007 0.000 8 2 no 0.000 0 0
1 21 LYS QB 17 no 100.0 0.0 0.000 0.000 0.000 10 6 no 0.000 0 0
1 21 LYS QD 31 no 95.0 99.7 3.306 3.316 0.010 8 5 no 0.135 0 0
1 21 LYS QE 58 no 20.0 98.8 0.020 0.020 0.000 3 2 no 0.055 0 0
1 21 LYS QG 7 no 100.0 99.3 1.141 1.149 0.008 14 8 no 0.115 0 0
1 22 GLU QB 22 no 100.0 100.0 2.811 2.812 0.001 9 4 no 0.084 0 0
1 22 GLU QG 15 no 100.0 99.6 3.066 3.079 0.013 10 4 no 0.136 0 0
1 25 GLN QB 2 no 100.0 98.1 0.294 0.299 0.006 19 8 no 0.084 0 0
1 25 GLN QE 13 no 100.0 98.7 0.365 0.370 0.005 12 10 no 0.146 0 0
1 25 GLN QG 1 no 100.0 99.9 0.423 0.424 0.000 28 15 no 0.025 0 0
1 26 LEU QB 59 no 100.0 100.0 0.003 0.003 0.000 2 1 no 0.090 0 0
1 27 ARG QB 9 no 100.0 99.2 0.951 0.958 0.008 13 5 no 0.123 0 0
1 27 ARG QD 10 no 100.0 99.9 3.145 3.147 0.002 13 8 no 0.058 0 0
1 27 ARG QG 16 no 100.0 100.0 0.249 0.249 0.000 10 6 no 0.005 0 0
1 28 GLU QB 8 no 100.0 99.9 6.670 6.674 0.004 13 4 no 0.076 0 0
1 28 GLU QG 35 no 100.0 99.9 1.537 1.538 0.002 7 3 no 0.062 0 0
1 29 GLU QG 42 no 100.0 99.9 1.311 1.312 0.001 6 1 no 0.052 0 0
1 30 ARG QB 33 no 100.0 100.0 0.024 0.024 0.000 8 7 no 0.000 0 0
1 30 ARG QD 43 no 100.0 0.0 0.000 0.000 0.000 6 5 no 0.000 0 0
1 30 ARG QG 6 no 60.0 100.0 0.012 0.012 0.000 14 8 no 0.000 0 0
1 31 LEU QB 29 no 100.0 100.0 0.037 0.037 0.000 8 4 no 0.000 0 0
1 31 LEU QD 38 no 100.0 100.0 4.129 4.129 0.000 7 5 no 0.035 0 0
1 32 ARG QB 21 no 100.0 0.0 0.000 0.000 0.000 10 10 no 0.000 0 0
1 32 ARG QD 61 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 32 ARG QG 50 no 35.0 99.8 0.036 0.036 0.000 5 5 no 0.035 0 0
1 33 GLN QB 11 no 100.0 99.1 0.212 0.214 0.002 13 10 no 0.124 0 0
1 33 GLN QE 55 no 90.0 98.6 0.120 0.122 0.002 4 4 no 0.124 0 0
1 33 GLN QG 54 no 45.0 90.0 0.007 0.008 0.001 4 3 no 0.085 0 0
1 34 TYR QB 51 no 30.0 56.6 0.004 0.006 0.003 4 1 no 0.177 0 0
1 36 GLU QB 56 no 100.0 100.0 0.270 0.271 0.000 3 1 no 0.024 0 0
1 36 GLU QG 41 no 100.0 99.4 0.400 0.403 0.002 6 1 no 0.097 0 0
1 38 LYS QB 46 no 80.0 99.9 0.155 0.155 0.000 5 2 no 0.038 0 0
1 38 LYS QD 37 no 65.0 99.6 0.840 0.843 0.003 7 4 no 0.127 0 0
1 38 LYS QE 47 no 30.0 99.9 0.455 0.456 0.000 5 3 no 0.059 0 0
1 38 LYS QG 66 no 100.0 0.0 0.000 0.000 0.000 1 1 no 0.000 0 0
1 40 LYS QB 28 no 75.0 100.0 0.091 0.091 0.000 8 4 no 0.000 0 0
1 40 LYS QD 48 no 100.0 0.0 0.000 0.000 0.000 5 4 no 0.000 0 0
1 40 LYS QE 49 no 20.0 99.9 0.023 0.023 0.000 5 5 no 0.020 0 0
1 40 LYS QG 23 no 25.0 99.9 0.015 0.015 0.000 9 6 no 0.020 0 0
1 41 LYS QB 20 no 85.0 99.6 0.579 0.581 0.002 10 8 no 0.098 0 0
1 41 LYS QD 40 no 75.0 99.2 0.069 0.069 0.001 7 7 no 0.102 0 0
1 41 LYS QE 60 no 100.0 0.0 0.000 0.000 0.000 2 2 no 0.000 0 0
1 41 LYS QG 32 no 75.0 99.5 0.238 0.240 0.001 8 7 no 0.102 0 0
1 42 PRO QB 19 no 65.0 100.0 0.003 0.003 0.000 10 7 no 0.000 0 0
1 42 PRO QD 3 no 60.0 98.0 0.092 0.094 0.002 19 15 no 0.098 0 0
1 42 PRO QG 18 no 35.0 100.0 0.002 0.002 0.000 10 7 no 0.000 0 0
1 44 LEU QB 63 no 100.0 0.0 0.000 0.000 0.000 1 0 no 0.000 0 0
stop_
save_
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